CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03853 (4144)

Formula C₃₅H₂₅N₉O₂₂S₆

MW 1115.99

InChIKey PJONDRDKCIFXDA-TUBOCWCINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 72

Number_Rings 7

Number_Bonds 103

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 31

HB_Donor 12

HB_Acceptor 25

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 31

Lipinski_Violations 3

XLogP3 0

XLogP -6.97

logP 11.4294

PSA 569.59

MR 242.407

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -611.69069

PM7_Total_Energy_ev -13864.48915

PM7_Electronic_Energy_ev -169595.04397

PM7_Dipole_Debye 1.97637

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.52

PM7_LUMO_Energy_ev -2.299

PM7_COSMO_Area_square_ang 800.17

PM7_COSMO_Volue_cubic_ang 1038.31

PM7_Electron_Affinity_ev 2.299

PM7_Ionization_Energy_ev 9.52

PM7_Energy_Gap_ev 7.221

PM7_Global_Hardness_ev 3.6105

PM7_Global_Softness_ev 0.27696994876055947

PM7_Chemical_Potential_ev -5.9095

PM7_Electronigativity_ev 5.9095

PM7_Back_Donation_Energy_ev -0.902625

PM7_Electrophilicity_ev 4.836198622074505

OPENEYE_Name 5-hydroxy-2-[[4-[[5-hydroxy-6-[(~{E})-(2-hydroxy-5-sulfo-phenyl)azo]-1,7-disulfo-2-naphthyl]amino]-1,3,5-triazin-2-yl]amino]-6-[(~{E})-(2-hydroxy-5-sulfo-phenyl)azo]naphthalene-1,7-disulfonic acid

SMILES c1cc(c(c2c1c(c(c(c2)S(=O)(=O)O)N=Nc3cc(ccc3O)S(=O)(=O)O)O)S(=O)(=O)O)Nc4ncnc(n4)Nc5ccc6c(c5S(=O)(=O)O)cc(c(c6O)N=Nc7cc(ccc7O)S(=O)(=O)O)S(=O)(=O)O

Canonical_SMILES Oc1ccc(cc1/N=N/c1c(O)c2ccc(c(c2cc1S(=O)(=O)O)S(=O)(=O)O)Nc1ncnc(n1)Nc1ccc2c(c1S(=O)(=O)O)cc(c(c2O)/N=N/c1cc(ccc1O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

InChI 1/C35H25N9O22S6/c45-24-7-1-14(67(49,50)51)9-22(24)41-43-28-26(69(55,56)57)11-18-16(30(28)47)3-5-20(32(18)71(61,62)63)38-34-36-13-37-35(40-34)39-21-6-4-17-19(33(21)72(64,65)66)12-27(70(58,59)60)29(31(17)48)44-42-23-10-15(68(52,53)54)2-8-25(23)46/h1-13,45-48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,36,37,38,39,40)/f/h38-39,49,52,55,58,61,64H

InChI_3D 1S/C35H25N9O22S6/c45-24-7-1-14(67(49,50)51)9-22(24)41-43-28-26(69(55,56)57)11-18-16(30(28)47)3-5-20(32(18)71(61,62)63)38-34-36-13-37-35(40-34)39-21-6-4-17-19(33(21)72(64,65)66)12-27(70(58,59)60)29(31(17)48)44-42-23-10-15(68(52,53)54)2-8-25(23)46/h1-13,45-48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,36,37,38,39,40)/b43-41+,44-42+

AuxInfo 1/1/N:7,8,1,2,3,4,5,6,11,12,9,10,13,28,29,14,15,16,17,22,23,18,19,24,25,30,31,20,21,26,27,32,33,34,35,36,37,43,44,38,39,40,41,42,57,58,59,60,45,46,61,47,48,62,49,50,63,51,52,64,53,54,65,55,56,66,67,68,69,70,71,72/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39)(41,42)(43,44)(45,46)(47,48)(49,50,51,52,53,54)(55,56,57,58,59,60)(61,62,63,64,65,66)(67,68)(69,70)(71,72)/gE:(1,2)(3,4)(5,6)/F:7,8,1,2,3,4,5,6,11,12,9,10,13,28,29,14,15,16,17,22,23,18,19,24,25,30,31,20,21,26,27,32,33,34,35,36,37,43,44,38,39,40,41,42,57,58,59,60,61,45,46,62,47,48,63,49,50,64,51,52,65,53,54,66,55,56,67,68,69,70,71,72/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39)(41,42)(43,44)(45,46)(47,48)(49,52)(50,51,53,54)(55,58)(56,57,59,60)(61,64)(62,63,65,66)(67,68)(69,70)(71,72)/CRV:67.6,68.6,69.6,70.6,71.6,72.6/rA:97nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOOOOOOOOOOOOSSSSSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;d6;;;;;;s1;s2;d9s14;d10s15;s11;s12;;;s3;s4;s5d18;s6d19;d14s20;d15s21;s7d11;s8d12;s9d20;s10d21;s16d22;s17d23;;;d13s34;s13d35;d34s35;s18;s19;s20w39;s21w40;s22s34;s23s35;;;;;;;;;;;;;s24;s25;s26;s27;;;;;;;s28d45d46s61;s29d47d48s62;s30d49d50s63;s31d51d52s64;s32d53d54s65;s33d55d56s66;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s43;s44;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;/rC:-1.7345,-2.9976,0;4.3261,-1.5137,0;-.868,-2.4973,0;3.4612,-1.0108,0;-6.9468,-5.9871,0;9.5124,-4.5481,0;-6.9513,-6.9923,0;10.3866,-4.052,0;-.8676,-5.5063,0;6.0712,.4864,0;-5.2163,-7,0;9.5302,-2.5431,0;;-1.7409,-3.9992,0;5.1982,-1.0209,0;-.8708,-4.5034,0;5.2028,-.0153,0;-5.2118,-5.9948,0;8.656,-3.0392,0;-2.6122,-5.5027,0;6.9359,-1.0289,0;.0015,-3.0027,0;3.467,-.0051,0;-6.0771,-5.4935,0;8.6515,-4.0392,0;-2.6078,-4.4978,0;6.062,-1.5249,0;-6.086,-7.5039,0;10.4,-3.0469,0;-1.7421,-6.0069,0;6.9405,-.0232,0;.0044,-4.0082,0;4.3379,.4976,0;.8675,-1.5027,0;1.735,0,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-4.3443,-5.4975,0;7.793,-2.534,0;-3.4798,-6.0001,0;7.799,-1.534,0;.8675,-2.5027,0;2.6025,.4974,0;-7.0905,-8.4994,0;-5.0905,-8.5083,0;11.7632,-3.4231,0;10.7761,-1.6837,0;-.7447,-7.0095,0;-2.7447,-7.0043,0;7.3141,1.3408,0;8.3045,-.3968,0;2.0199,-4.023,0;1.0149,-5.7522,0;3.3481,2.2534,0;5.3481,2.2417,0;-6.0726,-4.4935,0;7.7818,-4.5328,0;-3.4723,-3.9952,0;6.056,-2.5249,0;-6.095,-9.5038,0;12.1394,-2.0598,0;-1.7473,-8.0069,0;8.6781,.9671,0;2.382,-5.3901,0;4.354,3.2476,0;-6.0905,-8.5038,0;11.2697,-2.5534,0;-1.7447,-7.0069,0;7.8093,.472,0;1.5174,-4.8876,0;4.3481,2.2476,0;-2.1667,-2.7462,0;4.3231,-2.0136,0;-.8673,-1.9973,0;3.0271,-1.2589,0;-7.3783,-5.7345,0;9.5079,-5.0481,0;-7.3861,-7.2391,0;10.817,-4.3065,0;-.4346,-5.7563,0;6.0727,.9864,0;-4.7836,-7.2507,0;9.5325,-2.0431,0;-.4337,.2487,0;1.3005,-2.7527,0;2.604,.9974,0;-5.6385,-4.2454,0;7.3507,-4.2796,0;-3.9061,-4.2439,0;6.4876,-2.7775,0;-6.5291,-9.7519,0;12.5705,-2.313,0;-1.315,-8.258,0;8.6809,1.4671,0;2.8157,-5.1414,0;3.9224,3.5001,0;

Duplicates DB03853

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03853.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03853.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03853.sdf

Formula	C₃₅H₂₅N₉O₂₂S₆
MW	1115.99
InChIKey	PJONDRDKCIFXDA-TUBOCWCINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	72
Number_Rings	7
Number_Bonds	103
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	31
HB_Donor	12
HB_Acceptor	25
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	31
Lipinski_Violations	3
XLogP3	0
XLogP	-6.97
logP	11.4294
PSA	569.59
MR	242.407
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-611.69069
PM7_Total_Energy_ev	-13864.48915
PM7_Electronic_Energy_ev	-169595.04397
PM7_Dipole_Debye	1.97637
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.52
PM7_LUMO_Energy_ev	-2.299
PM7_COSMO_Area_square_ang	800.17
PM7_COSMO_Volue_cubic_ang	1038.31
PM7_Electron_Affinity_ev	2.299
PM7_Ionization_Energy_ev	9.52
PM7_Energy_Gap_ev	7.221
PM7_Global_Hardness_ev	3.6105
PM7_Global_Softness_ev	0.27696994876055947
PM7_Chemical_Potential_ev	-5.9095
PM7_Electronigativity_ev	5.9095
PM7_Back_Donation_Energy_ev	-0.902625
PM7_Electrophilicity_ev	4.836198622074505
OPENEYE_Name	5-hydroxy-2-[[4-[[5-hydroxy-6-[(~{E})-(2-hydroxy-5-sulfo-phenyl)azo]-1,7-disulfo-2-naphthyl]amino]-1,3,5-triazin-2-yl]amino]-6-[(~{E})-(2-hydroxy-5-sulfo-phenyl)azo]naphthalene-1,7-disulfonic acid
SMILES	c1cc(c(c2c1c(c(c(c2)S(=O)(=O)O)N=Nc3cc(ccc3O)S(=O)(=O)O)O)S(=O)(=O)O)Nc4ncnc(n4)Nc5ccc6c(c5S(=O)(=O)O)cc(c(c6O)N=Nc7cc(ccc7O)S(=O)(=O)O)S(=O)(=O)O
Canonical_SMILES	Oc1ccc(cc1/N=N/c1c(O)c2ccc(c(c2cc1S(=O)(=O)O)S(=O)(=O)O)Nc1ncnc(n1)Nc1ccc2c(c1S(=O)(=O)O)cc(c(c2O)/N=N/c1cc(ccc1O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI	1/C35H25N9O22S6/c45-24-7-1-14(67(49,50)51)9-22(24)41-43-28-26(69(55,56)57)11-18-16(30(28)47)3-5-20(32(18)71(61,62)63)38-34-36-13-37-35(40-34)39-21-6-4-17-19(33(21)72(64,65)66)12-27(70(58,59)60)29(31(17)48)44-42-23-10-15(68(52,53)54)2-8-25(23)46/h1-13,45-48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,36,37,38,39,40)/f/h38-39,49,52,55,58,61,64H
InChI_3D	1S/C35H25N9O22S6/c45-24-7-1-14(67(49,50)51)9-22(24)41-43-28-26(69(55,56)57)11-18-16(30(28)47)3-5-20(32(18)71(61,62)63)38-34-36-13-37-35(40-34)39-21-6-4-17-19(33(21)72(64,65)66)12-27(70(58,59)60)29(31(17)48)44-42-23-10-15(68(52,53)54)2-8-25(23)46/h1-13,45-48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,36,37,38,39,40)/b43-41+,44-42+
AuxInfo	1/1/N:7,8,1,2,3,4,5,6,11,12,9,10,13,28,29,14,15,16,17,22,23,18,19,24,25,30,31,20,21,26,27,32,33,34,35,36,37,43,44,38,39,40,41,42,57,58,59,60,45,46,61,47,48,62,49,50,63,51,52,64,53,54,65,55,56,66,67,68,69,70,71,72/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39)(41,42)(43,44)(45,46)(47,48)(49,50,51,52,53,54)(55,56,57,58,59,60)(61,62,63,64,65,66)(67,68)(69,70)(71,72)/gE:(1,2)(3,4)(5,6)/F:7,8,1,2,3,4,5,6,11,12,9,10,13,28,29,14,15,16,17,22,23,18,19,24,25,30,31,20,21,26,27,32,33,34,35,36,37,43,44,38,39,40,41,42,57,58,59,60,61,45,46,62,47,48,63,49,50,64,51,52,65,53,54,66,55,56,67,68,69,70,71,72/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39)(41,42)(43,44)(45,46)(47,48)(49,52)(50,51,53,54)(55,58)(56,57,59,60)(61,64)(62,63,65,66)(67,68)(69,70)(71,72)/CRV:67.6,68.6,69.6,70.6,71.6,72.6/rA:97nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOOOOOOOOOOOOSSSSSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;d6;;;;;;s1;s2;d9s14;d10s15;s11;s12;;;s3;s4;s5d18;s6d19;d14s20;d15s21;s7d11;s8d12;s9d20;s10d21;s16d22;s17d23;;;d13s34;s13d35;d34s35;s18;s19;s20w39;s21w40;s22s34;s23s35;;;;;;;;;;;;;s24;s25;s26;s27;;;;;;;s28d45d46s61;s29d47d48s62;s30d49d50s63;s31d51d52s64;s32d53d54s65;s33d55d56s66;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s43;s44;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;/rC:-1.7345,-2.9976,0;4.3261,-1.5137,0;-.868,-2.4973,0;3.4612,-1.0108,0;-6.9468,-5.9871,0;9.5124,-4.5481,0;-6.9513,-6.9923,0;10.3866,-4.052,0;-.8676,-5.5063,0;6.0712,.4864,0;-5.2163,-7,0;9.5302,-2.5431,0;;-1.7409,-3.9992,0;5.1982,-1.0209,0;-.8708,-4.5034,0;5.2028,-.0153,0;-5.2118,-5.9948,0;8.656,-3.0392,0;-2.6122,-5.5027,0;6.9359,-1.0289,0;.0015,-3.0027,0;3.467,-.0051,0;-6.0771,-5.4935,0;8.6515,-4.0392,0;-2.6078,-4.4978,0;6.062,-1.5249,0;-6.086,-7.5039,0;10.4,-3.0469,0;-1.7421,-6.0069,0;6.9405,-.0232,0;.0044,-4.0082,0;4.3379,.4976,0;.8675,-1.5027,0;1.735,0,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-4.3443,-5.4975,0;7.793,-2.534,0;-3.4798,-6.0001,0;7.799,-1.534,0;.8675,-2.5027,0;2.6025,.4974,0;-7.0905,-8.4994,0;-5.0905,-8.5083,0;11.7632,-3.4231,0;10.7761,-1.6837,0;-.7447,-7.0095,0;-2.7447,-7.0043,0;7.3141,1.3408,0;8.3045,-.3968,0;2.0199,-4.023,0;1.0149,-5.7522,0;3.3481,2.2534,0;5.3481,2.2417,0;-6.0726,-4.4935,0;7.7818,-4.5328,0;-3.4723,-3.9952,0;6.056,-2.5249,0;-6.095,-9.5038,0;12.1394,-2.0598,0;-1.7473,-8.0069,0;8.6781,.9671,0;2.382,-5.3901,0;4.354,3.2476,0;-6.0905,-8.5038,0;11.2697,-2.5534,0;-1.7447,-7.0069,0;7.8093,.472,0;1.5174,-4.8876,0;4.3481,2.2476,0;-2.1667,-2.7462,0;4.3231,-2.0136,0;-.8673,-1.9973,0;3.0271,-1.2589,0;-7.3783,-5.7345,0;9.5079,-5.0481,0;-7.3861,-7.2391,0;10.817,-4.3065,0;-.4346,-5.7563,0;6.0727,.9864,0;-4.7836,-7.2507,0;9.5325,-2.0431,0;-.4337,.2487,0;1.3005,-2.7527,0;2.604,.9974,0;-5.6385,-4.2454,0;7.3507,-4.2796,0;-3.9061,-4.2439,0;6.4876,-2.7775,0;-6.5291,-9.7519,0;12.5705,-2.313,0;-1.315,-8.258,0;8.6809,1.4671,0;2.8157,-5.1414,0;3.9224,3.5001,0;
Duplicates	DB03853
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03853.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03853.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03853.sdf