CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184515 (99221)

Formula C₂₈H₂₁N₅O₁₄S₄

MW 779.74

InChIKey RXERRVKLABZRCU-XCKLDGJONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 19

HB_Donor 6

HB_Acceptor 14

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -1.6

logP 9.8708

PSA 349.77

MR 178.461

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -367.33188

PM7_Total_Energy_ev -9491.52096

PM7_Electronic_Energy_ev -93539.59966

PM7_Dipole_Debye 10.40232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.168

PM7_LUMO_Energy_ev -2.064

PM7_COSMO_Area_square_ang 623.35

PM7_COSMO_Volue_cubic_ang 760.86

PM7_Electron_Affinity_ev 2.064

PM7_Ionization_Energy_ev 9.168

PM7_Energy_Gap_ev 7.104

PM7_Global_Hardness_ev 3.552

PM7_Global_Softness_ev 0.28153153153153154

PM7_Chemical_Potential_ev -5.616

PM7_Electronigativity_ev 5.616

PM7_Back_Donation_Energy_ev -0.888

PM7_Electrophilicity_ev 4.439675675675676

OPENEYE_Name 4-acetamido-5-hydroxy-6-[(~{E})-[7-sulfo-4-[(~{E})-(4-sulfophenyl)azo]-1-naphthyl]azo]naphthalene-1,7-disulfonic acid

SMILES c1cc(cc2c1c(ccc2N=Nc3c(c4c(cc3S(=O)(=O)O)c(ccc4NC(=O)C)S(=O)(=O)O)O)N=Nc5ccc(cc5)S(=O)(=O)O)S(=O)(=O)O

Canonical_SMILES CC(=O)Nc1ccc(c2c1c(O)c(/N=N/c1ccc(c3c1cc(cc3)S(=O)(=O)O)/N=N/c1ccc(cc1)S(=O)(=O)O)c(c2)S(=O)(=O)O)S(=O)(=O)O

InChI 1/C28H21N5O14S4/c1-14(34)29-23-10-11-24(50(42,43)44)20-13-25(51(45,46)47)27(28(35)26(20)23)33-32-22-9-8-21(18-7-6-17(12-19(18)22)49(39,40)41)31-30-15-2-4-16(5-3-15)48(36,37)38/h2-13,35H,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)/f/h29,36,39,42,45H

InChI_3D 1S/C28H21N5O14S4/c1-14(34)29-23-10-11-24(50(42,43)44)20-13-25(51(45,46)47)27(28(35)26(20)23)33-32-22-9-8-21(18-7-6-17(12-19(18)22)49(39,40)41)31-30-15-2-4-16(5-3-15)48(36,37)38/h2-13,35H,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)/b31-30+,33-32+

AuxInfo 1/1/N:28,4,5,8,9,7,1,2,3,6,10,11,12,27,17,23,24,13,14,15,18,19,21,25,26,16,20,22,33,29,30,31,32,34,43,35,36,44,37,38,45,39,40,46,41,42,47,48,49,50,51/E:(2,3)(4,5)(36,37,38)(39,40,41)(42,43,44)(45,46,47)/F:28,4,5,8,9,7,1,2,3,6,10,11,12,27,17,23,24,13,14,15,18,19,21,25,26,16,20,22,33,29,30,31,32,34,43,44,35,36,45,37,38,46,39,40,47,41,42,48,49,50,51/E:(2,3)(4,5)(37,38)(40,41)(43,44)(46,47)/CRV:48.6,49.6,50.6,51.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOOSSSSHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;d1;d4;s5;d6;;;s1;s11s13;s12;s15;s4d5;s2d13;s3d14;;s6d16;s16d20;s8d9;s7d11;s10d15;d12s20;;s27;s17;s18w29;s19;s20w31;s21s27;d27;;;;;;;;;s22;;;;;s23d35d36s44;s24d37d38s45;s25d39d40s46;s26d41d42s47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s28;s28;s28;s33;s43;s44;s45;s46;s47;/rC:2.6038,-.4989,0;;0,1.0057,0;2.6005,-3.4959,0;.8655,-3.4953,0;1.7415,7.0215,0;3.4748,.0022,0;2.6001,-4.5011,0;.8651,-4.5005,0;.8706,7.5244,0;2.6012,1.5124,0;-.869,5.5253,0;1.7371,0,0;1.7358,1.0057,0;.0026,6.0213,0;.8728,5.5172,0;1.7331,-2.9981,0;.8679,-.4978,0;.8679,1.5135,0;.0019,4.0135,0;1.7386,6.0209,0;.8714,4.5172,0;1.7325,-5.0085,0;3.4735,1.0079,0;-.0031,7.0268,0;-.8684,4.5176,0;4.1202,5.6464,0;4.12,6.6464,0;1.7334,-1.9981,0;.8676,-1.4978,0;.8679,2.5135,0;.0019,3.0135,0;3.2543,5.1462,0;4.9863,5.1466,0;2.7321,-6.0088,0;.7321,-6.0082,0;3.8392,2.374,0;4.8396,.6422,0;-1.0185,8.7679,0;-2.0187,7.036,0;-2.2343,4.8841,0;-1.2349,3.1517,0;1.7374,4.0172,0;1.7318,-7.0085,0;5.2053,2.0084,0;-2.3846,8.4021,0;-2.6008,3.5182,0;1.7321,-6.0085,0;4.3394,1.5081,0;-1.5186,7.902,0;-1.7346,4.0179,0;2.6037,-.9989,0;-.4327,-.2506,0;-.4337,1.2544,0;3.0332,-3.2454,0;.4329,-3.2445,0;2.1749,7.2708,0;3.9078,-.2479,0;3.0338,-4.7499,0;.4313,-4.7491,0;.8721,8.0244,0;2.5999,2.0124,0;-1.3013,5.7765,0;4.62,6.6465,0;4.1199,7.1464,0;3.62,6.6463,0;3.2544,4.6462,0;1.7374,3.5172,0;2.1648,-7.2586,0;5.2051,2.5084,0;-2.3845,8.9021,0;-3.0337,3.7684,0;

Duplicates ChEBI184515

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184515.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184515.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184515.sdf

Formula	C₂₈H₂₁N₅O₁₄S₄
MW	779.74
InChIKey	RXERRVKLABZRCU-XCKLDGJONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	19
HB_Donor	6
HB_Acceptor	14
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-1.6
logP	9.8708
PSA	349.77
MR	178.461
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-367.33188
PM7_Total_Energy_ev	-9491.52096
PM7_Electronic_Energy_ev	-93539.59966
PM7_Dipole_Debye	10.40232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.168
PM7_LUMO_Energy_ev	-2.064
PM7_COSMO_Area_square_ang	623.35
PM7_COSMO_Volue_cubic_ang	760.86
PM7_Electron_Affinity_ev	2.064
PM7_Ionization_Energy_ev	9.168
PM7_Energy_Gap_ev	7.104
PM7_Global_Hardness_ev	3.552
PM7_Global_Softness_ev	0.28153153153153154
PM7_Chemical_Potential_ev	-5.616
PM7_Electronigativity_ev	5.616
PM7_Back_Donation_Energy_ev	-0.888
PM7_Electrophilicity_ev	4.439675675675676
OPENEYE_Name	4-acetamido-5-hydroxy-6-[(~{E})-[7-sulfo-4-[(~{E})-(4-sulfophenyl)azo]-1-naphthyl]azo]naphthalene-1,7-disulfonic acid
SMILES	c1cc(cc2c1c(ccc2N=Nc3c(c4c(cc3S(=O)(=O)O)c(ccc4NC(=O)C)S(=O)(=O)O)O)N=Nc5ccc(cc5)S(=O)(=O)O)S(=O)(=O)O
Canonical_SMILES	CC(=O)Nc1ccc(c2c1c(O)c(/N=N/c1ccc(c3c1cc(cc3)S(=O)(=O)O)/N=N/c1ccc(cc1)S(=O)(=O)O)c(c2)S(=O)(=O)O)S(=O)(=O)O
InChI	1/C28H21N5O14S4/c1-14(34)29-23-10-11-24(50(42,43)44)20-13-25(51(45,46)47)27(28(35)26(20)23)33-32-22-9-8-21(18-7-6-17(12-19(18)22)49(39,40)41)31-30-15-2-4-16(5-3-15)48(36,37)38/h2-13,35H,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)/f/h29,36,39,42,45H
InChI_3D	1S/C28H21N5O14S4/c1-14(34)29-23-10-11-24(50(42,43)44)20-13-25(51(45,46)47)27(28(35)26(20)23)33-32-22-9-8-21(18-7-6-17(12-19(18)22)49(39,40)41)31-30-15-2-4-16(5-3-15)48(36,37)38/h2-13,35H,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)/b31-30+,33-32+
AuxInfo	1/1/N:28,4,5,8,9,7,1,2,3,6,10,11,12,27,17,23,24,13,14,15,18,19,21,25,26,16,20,22,33,29,30,31,32,34,43,35,36,44,37,38,45,39,40,46,41,42,47,48,49,50,51/E:(2,3)(4,5)(36,37,38)(39,40,41)(42,43,44)(45,46,47)/F:28,4,5,8,9,7,1,2,3,6,10,11,12,27,17,23,24,13,14,15,18,19,21,25,26,16,20,22,33,29,30,31,32,34,43,44,35,36,45,37,38,46,39,40,47,41,42,48,49,50,51/E:(2,3)(4,5)(37,38)(40,41)(43,44)(46,47)/CRV:48.6,49.6,50.6,51.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOOSSSSHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;d1;d4;s5;d6;;;s1;s11s13;s12;s15;s4d5;s2d13;s3d14;;s6d16;s16d20;s8d9;s7d11;s10d15;d12s20;;s27;s17;s18w29;s19;s20w31;s21s27;d27;;;;;;;;;s22;;;;;s23d35d36s44;s24d37d38s45;s25d39d40s46;s26d41d42s47;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s28;s28;s28;s33;s43;s44;s45;s46;s47;/rC:2.6038,-.4989,0;;0,1.0057,0;2.6005,-3.4959,0;.8655,-3.4953,0;1.7415,7.0215,0;3.4748,.0022,0;2.6001,-4.5011,0;.8651,-4.5005,0;.8706,7.5244,0;2.6012,1.5124,0;-.869,5.5253,0;1.7371,0,0;1.7358,1.0057,0;.0026,6.0213,0;.8728,5.5172,0;1.7331,-2.9981,0;.8679,-.4978,0;.8679,1.5135,0;.0019,4.0135,0;1.7386,6.0209,0;.8714,4.5172,0;1.7325,-5.0085,0;3.4735,1.0079,0;-.0031,7.0268,0;-.8684,4.5176,0;4.1202,5.6464,0;4.12,6.6464,0;1.7334,-1.9981,0;.8676,-1.4978,0;.8679,2.5135,0;.0019,3.0135,0;3.2543,5.1462,0;4.9863,5.1466,0;2.7321,-6.0088,0;.7321,-6.0082,0;3.8392,2.374,0;4.8396,.6422,0;-1.0185,8.7679,0;-2.0187,7.036,0;-2.2343,4.8841,0;-1.2349,3.1517,0;1.7374,4.0172,0;1.7318,-7.0085,0;5.2053,2.0084,0;-2.3846,8.4021,0;-2.6008,3.5182,0;1.7321,-6.0085,0;4.3394,1.5081,0;-1.5186,7.902,0;-1.7346,4.0179,0;2.6037,-.9989,0;-.4327,-.2506,0;-.4337,1.2544,0;3.0332,-3.2454,0;.4329,-3.2445,0;2.1749,7.2708,0;3.9078,-.2479,0;3.0338,-4.7499,0;.4313,-4.7491,0;.8721,8.0244,0;2.5999,2.0124,0;-1.3013,5.7765,0;4.62,6.6465,0;4.1199,7.1464,0;3.62,6.6463,0;3.2544,4.6462,0;1.7374,3.5172,0;2.1648,-7.2586,0;5.2051,2.5084,0;-2.3845,8.9021,0;-3.0337,3.7684,0;
Duplicates	ChEBI184515
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184515.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184515.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184515.sdf