CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09158 (8785)

Formula C₃₄H₂₈N₆O₁₄S₄

MW 872.87

InChIKey ZBNARPCCDMHDDV-VPGVJYEMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 58

Number_Rings 6

Number_Bonds 91

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 20

HB_Donor 8

HB_Acceptor 14

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -0.6

logP 12.1556

PSA 392.94

MR 210.348

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -357.26865

PM7_Total_Energy_ev -10509.54232

PM7_Electronic_Energy_ev -105739.83216

PM7_Dipole_Debye 3.18178

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.757

PM7_LUMO_Energy_ev -2.054

PM7_COSMO_Area_square_ang 727.89

PM7_COSMO_Volue_cubic_ang 876.79

PM7_Electron_Affinity_ev 2.054

PM7_Ionization_Energy_ev 8.757

PM7_Energy_Gap_ev 6.703

PM7_Global_Hardness_ev 3.3515

PM7_Global_Softness_ev 0.2983738624496494

PM7_Chemical_Potential_ev -5.4055

PM7_Electronigativity_ev 5.4055

PM7_Back_Donation_Energy_ev -0.837875

PM7_Electrophilicity_ev 4.359157131135312

OPENEYE_Name 5-amino-3-[(~{E})-[4-[4-[(~{E})-(8-amino-1-hydroxy-3,6-disulfo-2-naphthyl)azo]-3-methyl-phenyl]-2-methyl-phenyl]azo]-4-hydroxy-naphthalene-2,7-disulfonic acid

SMILES c1cc(c(cc1c2ccc(c(c2)C)N=Nc3c(c4c(cc(cc4N)S(=O)(=O)O)cc3S(=O)(=O)O)O)C)N=Nc5c(c6c(cc(cc6N)S(=O)(=O)O)cc5S(=O)(=O)O)O

Canonical_SMILES Cc1cc(ccc1/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O

InChI 1/C34H28N6O14S4/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/f/h43,46,49,52H

InChI_3D 1S/C34H28N6O14S4/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-37+,40-38+

AuxInfo 1/1/N:33,34,1,2,3,4,9,10,5,6,7,8,11,12,19,20,17,18,13,14,29,30,25,26,21,22,31,32,15,16,23,24,27,28,39,40,35,36,37,38,49,50,41,42,51,43,44,52,45,46,53,47,48,54,55,56,57,58/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44,45,46,47,48)(49,50,51,52,53,54)(55,56)(57,58)/gE:(1,2)(3,4)/F:33,34,1,2,3,4,9,10,5,6,7,8,11,12,19,20,17,18,13,14,29,30,25,26,21,22,31,32,15,16,23,24,27,28,39,40,35,36,37,38,49,50,51,41,42,52,43,44,53,45,46,54,47,48,55,56,57,58/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,46)(44,45,47,48)(49,52)(50,51,53,54)(55,56)(57,58)/CRV:55.6,56.6,57.6,58.6/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOOSSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;;;d5s7;d6s8;s13;s14;s1d9;s2d10s17;s9;s10;s3d19;s4d20;;;s11d15;s12d16;s15d23;s16d24;s5d11;s6d12;d7s23;d8s24;s19;s20;s21;s22;s23w35;s24w36;s25;s26;;;;;;;;;s27;s28;;;;;s29d41d42s51;s30d43d44s52;s31d45d46s53;s32d47d48s54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s33;s33;s33;s34;s34;s34;s39;s39;s40;s40;s49;s50;s51;s52;s53;s54;/rC:6.0829,-3.5058,0;7.8105,-4.5035,0;5.2124,-3.0031,0;8.681,-5.0062,0;.8679,1.5135,0;13.8932,-8.0204,0;2.6012,1.5124,0;12.1599,-8.0193,0;6.9506,-2.0034,0;8.6782,-3.0011,0;;14.7611,-6.5069,0;1.7358,1.0057,0;13.0253,-7.5126,0;1.7371,0,0;13.024,-6.5069,0;6.9476,-3.0034,0;7.8135,-3.5035,0;6.0801,-1.5007,0;9.5487,-3.5038,0;5.2066,-1.998,0;9.5545,-4.5089,0;3.4748,.0022,0;11.2863,-6.5091,0;.8679,-.4978,0;13.8932,-6.0091,0;2.6038,-.4989,0;12.1573,-6.008,0;0,1.0057,0;14.7611,-7.5126,0;3.4735,1.0079,0;11.2876,-7.5148,0;6.0832,-.5007,0;10.4133,-3.0013,0;4.3407,-1.4979,0;10.4204,-5.009,0;4.3408,-.4979,0;10.4203,-6.009,0;.8676,-1.4978,0;13.8935,-5.0091,0;-1.365,.6357,0;-.37,2.3707,0;16.126,-7.1426,0;15.1311,-8.8776,0;3.8392,2.374,0;4.8396,.6422,0;10.9219,-8.8809,0;9.9215,-7.1492,0;2.6037,-1.4989,0;12.1574,-5.008,0;-1.7349,2.0007,0;16.496,-8.5076,0;5.2053,2.0084,0;9.5558,-8.5153,0;-.8675,1.5032,0;15.6285,-8.0101,0;4.3394,1.5081,0;10.4217,-8.0151,0;6.0836,-4.0058,0;7.3771,-4.7529,0;4.7801,-3.2544,0;8.6794,-5.5062,0;.8679,2.0135,0;13.8932,-8.5204,0;2.5999,2.0124,0;12.1612,-8.5193,0;7.384,-1.7541,0;8.6775,-2.5011,0;-.4327,-.2506,0;15.1937,-6.2563,0;5.5832,-.4991,0;6.5832,-.5022,0;6.0847,-.0007,0;10.6645,-3.4336,0;10.162,-2.569,0;10.8456,-2.7501,0;1.3005,-1.7479,0;.4345,-1.7477,0;13.4606,-4.759,0;14.3266,-4.7593,0;3.0367,-1.749,0;11.7244,-4.758,0;-2.1672,1.7494,0;16.9283,-8.2563,0;5.2051,2.5084,0;9.5559,-9.0153,0;

Duplicates DB09158

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09158.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09158.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09158.sdf

Formula	C₃₄H₂₈N₆O₁₄S₄
MW	872.87
InChIKey	ZBNARPCCDMHDDV-VPGVJYEMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	58
Number_Rings	6
Number_Bonds	91
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	20
HB_Donor	8
HB_Acceptor	14
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-0.6
logP	12.1556
PSA	392.94
MR	210.348
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-357.26865
PM7_Total_Energy_ev	-10509.54232
PM7_Electronic_Energy_ev	-105739.83216
PM7_Dipole_Debye	3.18178
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.757
PM7_LUMO_Energy_ev	-2.054
PM7_COSMO_Area_square_ang	727.89
PM7_COSMO_Volue_cubic_ang	876.79
PM7_Electron_Affinity_ev	2.054
PM7_Ionization_Energy_ev	8.757
PM7_Energy_Gap_ev	6.703
PM7_Global_Hardness_ev	3.3515
PM7_Global_Softness_ev	0.2983738624496494
PM7_Chemical_Potential_ev	-5.4055
PM7_Electronigativity_ev	5.4055
PM7_Back_Donation_Energy_ev	-0.837875
PM7_Electrophilicity_ev	4.359157131135312
OPENEYE_Name	5-amino-3-[(~{E})-[4-[4-[(~{E})-(8-amino-1-hydroxy-3,6-disulfo-2-naphthyl)azo]-3-methyl-phenyl]-2-methyl-phenyl]azo]-4-hydroxy-naphthalene-2,7-disulfonic acid
SMILES	c1cc(c(cc1c2ccc(c(c2)C)N=Nc3c(c4c(cc(cc4N)S(=O)(=O)O)cc3S(=O)(=O)O)O)C)N=Nc5c(c6c(cc(cc6N)S(=O)(=O)O)cc5S(=O)(=O)O)O
Canonical_SMILES	Cc1cc(ccc1/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)c1ccc(c(c1)C)/N=N/c1c(O)c2c(N)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O
InChI	1/C34H28N6O14S4/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/f/h43,46,49,52H
InChI_3D	1S/C34H28N6O14S4/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-37+,40-38+
AuxInfo	1/1/N:33,34,1,2,3,4,9,10,5,6,7,8,11,12,19,20,17,18,13,14,29,30,25,26,21,22,31,32,15,16,23,24,27,28,39,40,35,36,37,38,49,50,41,42,51,43,44,52,45,46,53,47,48,54,55,56,57,58/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44,45,46,47,48)(49,50,51,52,53,54)(55,56)(57,58)/gE:(1,2)(3,4)/F:33,34,1,2,3,4,9,10,5,6,7,8,11,12,19,20,17,18,13,14,29,30,25,26,21,22,31,32,15,16,23,24,27,28,39,40,35,36,37,38,49,50,51,41,42,52,43,44,53,45,46,54,47,48,55,56,57,58/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,46)(44,45,47,48)(49,52)(50,51,53,54)(55,56)(57,58)/CRV:55.6,56.6,57.6,58.6/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOOSSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;;;d5s7;d6s8;s13;s14;s1d9;s2d10s17;s9;s10;s3d19;s4d20;;;s11d15;s12d16;s15d23;s16d24;s5d11;s6d12;d7s23;d8s24;s19;s20;s21;s22;s23w35;s24w36;s25;s26;;;;;;;;;s27;s28;;;;;s29d41d42s51;s30d43d44s52;s31d45d46s53;s32d47d48s54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s33;s33;s33;s34;s34;s34;s39;s39;s40;s40;s49;s50;s51;s52;s53;s54;/rC:6.0829,-3.5058,0;7.8105,-4.5035,0;5.2124,-3.0031,0;8.681,-5.0062,0;.8679,1.5135,0;13.8932,-8.0204,0;2.6012,1.5124,0;12.1599,-8.0193,0;6.9506,-2.0034,0;8.6782,-3.0011,0;;14.7611,-6.5069,0;1.7358,1.0057,0;13.0253,-7.5126,0;1.7371,0,0;13.024,-6.5069,0;6.9476,-3.0034,0;7.8135,-3.5035,0;6.0801,-1.5007,0;9.5487,-3.5038,0;5.2066,-1.998,0;9.5545,-4.5089,0;3.4748,.0022,0;11.2863,-6.5091,0;.8679,-.4978,0;13.8932,-6.0091,0;2.6038,-.4989,0;12.1573,-6.008,0;0,1.0057,0;14.7611,-7.5126,0;3.4735,1.0079,0;11.2876,-7.5148,0;6.0832,-.5007,0;10.4133,-3.0013,0;4.3407,-1.4979,0;10.4204,-5.009,0;4.3408,-.4979,0;10.4203,-6.009,0;.8676,-1.4978,0;13.8935,-5.0091,0;-1.365,.6357,0;-.37,2.3707,0;16.126,-7.1426,0;15.1311,-8.8776,0;3.8392,2.374,0;4.8396,.6422,0;10.9219,-8.8809,0;9.9215,-7.1492,0;2.6037,-1.4989,0;12.1574,-5.008,0;-1.7349,2.0007,0;16.496,-8.5076,0;5.2053,2.0084,0;9.5558,-8.5153,0;-.8675,1.5032,0;15.6285,-8.0101,0;4.3394,1.5081,0;10.4217,-8.0151,0;6.0836,-4.0058,0;7.3771,-4.7529,0;4.7801,-3.2544,0;8.6794,-5.5062,0;.8679,2.0135,0;13.8932,-8.5204,0;2.5999,2.0124,0;12.1612,-8.5193,0;7.384,-1.7541,0;8.6775,-2.5011,0;-.4327,-.2506,0;15.1937,-6.2563,0;5.5832,-.4991,0;6.5832,-.5022,0;6.0847,-.0007,0;10.6645,-3.4336,0;10.162,-2.569,0;10.8456,-2.7501,0;1.3005,-1.7479,0;.4345,-1.7477,0;13.4606,-4.759,0;14.3266,-4.7593,0;3.0367,-1.749,0;11.7244,-4.758,0;-2.1672,1.7494,0;16.9283,-8.2563,0;5.2051,2.5084,0;9.5559,-9.0153,0;
Duplicates	DB09158
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09158.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09158.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09158.sdf