CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191215_p7_t0 (2533511)

Formula C₃₀H₃₀N₃O₇S

MW 576.64

InChIKey FBDSQOGKBZKGKE-KBQMZCECNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.07

logP 3.9202

PSA 160.7

MR 153.026

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.92074

PM7_Total_Energy_ev -6885.18047

PM7_Electronic_Energy_ev -61587.29678

PM7_Dipole_Debye 21.83076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.206

PM7_LUMO_Energy_ev -5.147

PM7_COSMO_Area_square_ang 574.03

PM7_COSMO_Volue_cubic_ang 658.71

PM7_Electron_Affinity_ev 5.147

PM7_Ionization_Energy_ev 11.206

PM7_Energy_Gap_ev 6.059

PM7_Global_Hardness_ev 3.0295

PM7_Global_Softness_ev 0.3300874731803928

PM7_Chemical_Potential_ev -8.1765

PM7_Electronigativity_ev 8.1765

PM7_Back_Donation_Energy_ev -0.757375

PM7_Electrophilicity_ev 11.034024137646476

OPENEYE_Name (1,4-dioxo-2-naphthyl)-[4-[[4-[[2-(p-tolylsulfonyloxy)acetyl]amino]benzoyl]amino]butyl]ammonium

SMILES c1ccc2c(c1)C(=O)C=C(C2=O)[NH2+]CCCCNC(=O)c3ccc(cc3)NC(=O)COS(=O)(=O)c4ccc(cc4)C

Canonical_SMILES O=C(Nc1ccc(cc1)C(=O)NCCCC[NH2+]C1=CC(=O)c2c(C1=O)cccc2)COS(=O)(=O)c1ccc(cc1)C

InChI 1/C30H29N3O7S/c1-20-8-14-23(15-9-20)41(38,39)40-19-28(35)33-22-12-10-21(11-13-22)30(37)32-17-5-4-16-31-26-18-27(34)24-6-2-3-7-25(24)29(26)36/h2-3,6-15,18,31H,4-5,16-17,19H2,1H3,(H,32,37)(H,33,35)/p+1/fC30H30N3O7S/h31-33H/q+1

InChI_3D 1S/C30H29N3O7S/c1-20-8-14-23(15-9-20)41(38,39)40-19-28(35)33-22-12-10-21(11-13-22)30(37)32-17-5-4-16-31-26-18-27(34)24-6-2-3-7-25(24)29(26)36/h2-3,6-15,18,31H,4-5,16-17,19H2,1H3,(H,32,37)(H,33,35)/p+1

AuxInfo 1/1/N:25,1,2,27,28,3,4,7,8,5,6,9,10,11,12,29,30,19,26,16,15,17,18,13,14,22,20,24,21,23,32,33,31,34,37,35,36,38,39,40,41/E:(8,9)(10,11)(12,13)(14,15)(38,39)/F:m/E:m/CRV:41.6/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;d3;d4s13;s5d6;s7d8;s9d10;s11d12;;s13s19;s14;d19s21;s15;;s16;s24;;s27;s27;s28;s17s24;s22s29;s23s30;d20;d21;d23;d24;;;s26;s18d38d39s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s32;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;10.4031,1.2623,0;8.6681,1.2618,0;9.5364,-7.2638,0;11.2714,-7.2633,0;10.4034,.2571,0;8.6684,.2566,0;9.5362,-6.2586,0;11.2712,-6.2581,0;1.7371,0,0;1.7358,1.0057,0;9.5355,1.7595,0;10.4041,-7.761,0;9.536,-.2509,0;10.4035,-5.7506,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;9.535,3.5095,0;10.4024,-1.7506,0;10.4043,-8.761,0;10.4027,-2.7506,0;6.0712,2.5086,0;6.9371,3.0088,0;5.2053,2.0084,0;7.803,3.5091,0;9.5363,-1.2509,0;4.3394,1.5081,0;8.6688,4.0093,0;2.6037,-1.4989,0;2.5985,2.5124,0;10.4009,4.0098,0;11.2683,-1.2504,0;9.4033,-4.7509,0;11.4033,-4.7504,0;10.403,-3.7506,0;10.4033,-4.7506,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;10.8357,1.513,0;8.2354,1.5123,0;9.1039,-7.5145,0;11.7042,-7.5138,0;10.8372,.0085,0;8.2347,.0078,0;9.1023,-6.01,0;11.7048,-6.0093,0;3.9078,-.2479,0;10.9043,-8.7609,0;9.9043,-8.7612,0;10.4045,-9.261,0;10.9027,-2.7505,0;9.9027,-2.7508,0;6.3213,2.0757,0;5.8211,2.9415,0;7.1872,2.5759,0;6.6869,3.4418,0;5.4554,1.5754,0;4.9552,2.4413,0;8.0531,3.0761,0;7.5528,3.942,0;9.1033,-1.501,0;4.0893,1.9411,0;8.6687,4.5093,0;4.5895,1.0752,0;

Duplicates CHEMBL5191215_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191215_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191215_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191215_p7_t0.sdf

Formula	C₃₀H₃₀N₃O₇S
MW	576.64
InChIKey	FBDSQOGKBZKGKE-KBQMZCECNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.07
logP	3.9202
PSA	160.7
MR	153.026
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.92074
PM7_Total_Energy_ev	-6885.18047
PM7_Electronic_Energy_ev	-61587.29678
PM7_Dipole_Debye	21.83076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.206
PM7_LUMO_Energy_ev	-5.147
PM7_COSMO_Area_square_ang	574.03
PM7_COSMO_Volue_cubic_ang	658.71
PM7_Electron_Affinity_ev	5.147
PM7_Ionization_Energy_ev	11.206
PM7_Energy_Gap_ev	6.059
PM7_Global_Hardness_ev	3.0295
PM7_Global_Softness_ev	0.3300874731803928
PM7_Chemical_Potential_ev	-8.1765
PM7_Electronigativity_ev	8.1765
PM7_Back_Donation_Energy_ev	-0.757375
PM7_Electrophilicity_ev	11.034024137646476
OPENEYE_Name	(1,4-dioxo-2-naphthyl)-[4-[[4-[[2-(p-tolylsulfonyloxy)acetyl]amino]benzoyl]amino]butyl]ammonium
SMILES	c1ccc2c(c1)C(=O)C=C(C2=O)[NH2+]CCCCNC(=O)c3ccc(cc3)NC(=O)COS(=O)(=O)c4ccc(cc4)C
Canonical_SMILES	O=C(Nc1ccc(cc1)C(=O)NCCCC[NH2+]C1=CC(=O)c2c(C1=O)cccc2)COS(=O)(=O)c1ccc(cc1)C
InChI	1/C30H29N3O7S/c1-20-8-14-23(15-9-20)41(38,39)40-19-28(35)33-22-12-10-21(11-13-22)30(37)32-17-5-4-16-31-26-18-27(34)24-6-2-3-7-25(24)29(26)36/h2-3,6-15,18,31H,4-5,16-17,19H2,1H3,(H,32,37)(H,33,35)/p+1/fC30H30N3O7S/h31-33H/q+1
InChI_3D	1S/C30H29N3O7S/c1-20-8-14-23(15-9-20)41(38,39)40-19-28(35)33-22-12-10-21(11-13-22)30(37)32-17-5-4-16-31-26-18-27(34)24-6-2-3-7-25(24)29(26)36/h2-3,6-15,18,31H,4-5,16-17,19H2,1H3,(H,32,37)(H,33,35)/p+1
AuxInfo	1/1/N:25,1,2,27,28,3,4,7,8,5,6,9,10,11,12,29,30,19,26,16,15,17,18,13,14,22,20,24,21,23,32,33,31,34,37,35,36,38,39,40,41/E:(8,9)(10,11)(12,13)(14,15)(38,39)/F:m/E:m/CRV:41.6/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;d3;d4s13;s5d6;s7d8;s9d10;s11d12;;s13s19;s14;d19s21;s15;;s16;s24;;s27;s27;s28;s17s24;s22s29;s23s30;d20;d21;d23;d24;;;s26;s18d38d39s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s32;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;10.4031,1.2623,0;8.6681,1.2618,0;9.5364,-7.2638,0;11.2714,-7.2633,0;10.4034,.2571,0;8.6684,.2566,0;9.5362,-6.2586,0;11.2712,-6.2581,0;1.7371,0,0;1.7358,1.0057,0;9.5355,1.7595,0;10.4041,-7.761,0;9.536,-.2509,0;10.4035,-5.7506,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;9.535,3.5095,0;10.4024,-1.7506,0;10.4043,-8.761,0;10.4027,-2.7506,0;6.0712,2.5086,0;6.9371,3.0088,0;5.2053,2.0084,0;7.803,3.5091,0;9.5363,-1.2509,0;4.3394,1.5081,0;8.6688,4.0093,0;2.6037,-1.4989,0;2.5985,2.5124,0;10.4009,4.0098,0;11.2683,-1.2504,0;9.4033,-4.7509,0;11.4033,-4.7504,0;10.403,-3.7506,0;10.4033,-4.7506,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;10.8357,1.513,0;8.2354,1.5123,0;9.1039,-7.5145,0;11.7042,-7.5138,0;10.8372,.0085,0;8.2347,.0078,0;9.1023,-6.01,0;11.7048,-6.0093,0;3.9078,-.2479,0;10.9043,-8.7609,0;9.9043,-8.7612,0;10.4045,-9.261,0;10.9027,-2.7505,0;9.9027,-2.7508,0;6.3213,2.0757,0;5.8211,2.9415,0;7.1872,2.5759,0;6.6869,3.4418,0;5.4554,1.5754,0;4.9552,2.4413,0;8.0531,3.0761,0;7.5528,3.942,0;9.1033,-1.501,0;4.0893,1.9411,0;8.6687,4.5093,0;4.5895,1.0752,0;
Duplicates	CHEMBL5191215_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191215_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191215_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191215_p7_t0.sdf