CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191215_p0_t1 (2533510)

Formula C₃₀H₂₉N₃O₇S

MW 575.64

InChIKey FENYCONKCHKMJA-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.55

logP 5.304

PSA 156.45

MR 153.126

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.14828

PM7_Total_Energy_ev -6877.95784

PM7_Electronic_Energy_ev -58352.46238

PM7_Dipole_Debye 4.09792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.342

PM7_LUMO_Energy_ev -1.373

PM7_COSMO_Area_square_ang 587.85

PM7_COSMO_Volue_cubic_ang 655.73

PM7_Electron_Affinity_ev 1.373

PM7_Ionization_Energy_ev 9.342

PM7_Energy_Gap_ev 7.969

PM7_Global_Hardness_ev 3.9845

PM7_Global_Softness_ev 0.25097251850922325

PM7_Chemical_Potential_ev -5.3575

PM7_Electronigativity_ev 5.3575

PM7_Back_Donation_Energy_ev -0.996125

PM7_Electrophilicity_ev 3.6018077864223867

OPENEYE_Name [2-[4-[4-[(~{E})-(1,4-dioxotetralin-2-ylidene)amino]butylcarbamoyl]anilino]-2-oxo-ethyl] 4-methylbenzenesulfonate

SMILES c1ccc2c(c1)C(=O)C(=NCCCCNC(=O)c3ccc(cc3)NC(=O)COS(=O)(=O)c4ccc(cc4)C)CC2=O

Canonical_SMILES O=C(Nc1ccc(cc1)C(=O)NCCCC/N=C/1CC(=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/h2-3,6-15H,4-5,16-19H2,1H3,(H,32,37)(H,33,35)/f/h32-33H

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/h2-3,6-15H,4-5,16-19H2,1H3,(H,32,37)(H,33,35)/b31-26+

AuxInfo 1/1/N:25,2,1,27,28,4,3,7,8,5,6,9,10,11,12,29,30,24,26,16,15,17,18,14,13,21,20,23,19,22,31,33,32,35,37,34,36,38,39,40,41/E:(8,9)(10,11)(12,13)(14,15)(38,39)/F:m/E:m/CRV:41.6/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;d3;d4s13;s5d6;s7d8;s9d10;s11d12;s13;s14;s19;s15;;s20s21;s16;s23;;s27;s27;s28;w21s29;s17s23;s22s30;d19;d20;d22;d23;;;s26;s18d38d39s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s32;s33;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;9.5346,4.5015,0;10.4019,2.9989,0;17.3531,8.0109,0;16.4857,9.5136,0;10.4052,5.004,0;11.2725,3.5014,0;16.4825,7.5085,0;15.6152,9.0111,0;1.7371,0,0;1.7358,1.0057,0;9.5374,3.5015,0;17.3503,9.011,0;11.2786,4.5065,0;15.6091,8.006,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;8.6713,3.0016,0;12.1448,6.0064,0;3.4735,1.0079,0;18.2164,9.5109,0;13.0108,6.5063,0;6.0729,.5019,0;6.939,1.0018,0;5.2069,.002,0;7.8051,1.5017,0;4.3408,-.4979,0;12.1446,5.0064,0;8.6712,2.0016,0;2.6037,-1.4989,0;2.5985,2.5124,0;7.8053,3.5017,0;11.2788,6.5065,0;15.2429,6.64,0;14.2431,8.3722,0;13.8769,7.0062,0;14.743,7.5061,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;9.1013,4.7509,0;10.4011,2.4989,0;17.7864,7.7615,0;16.4865,10.0136,0;10.4038,5.504,0;11.7048,3.25,0;16.4839,7.0085,0;15.1829,9.2624,0;3.6445,1.4777,0;3.966,.9214,0;17.9664,9.9439,0;18.4663,9.0778,0;18.6494,9.7608,0;12.7609,6.9393,0;13.2608,6.0732,0;6.3229,.0689,0;5.823,.9349,0;6.6891,1.4348,0;7.189,.5688,0;5.4568,-.431,0;4.9569,.435,0;7.5552,1.9347,0;8.0551,1.0687,0;12.5776,4.7563,0;9.1042,1.7515,0;

Duplicates CHEMBL5191215_p0_t1;CHEMBL5191215_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191215_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191215_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191215_p0_t1.sdf

Formula	C₃₀H₂₉N₃O₇S
MW	575.64
InChIKey	FENYCONKCHKMJA-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.55
logP	5.304
PSA	156.45
MR	153.126
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.14828
PM7_Total_Energy_ev	-6877.95784
PM7_Electronic_Energy_ev	-58352.46238
PM7_Dipole_Debye	4.09792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.342
PM7_LUMO_Energy_ev	-1.373
PM7_COSMO_Area_square_ang	587.85
PM7_COSMO_Volue_cubic_ang	655.73
PM7_Electron_Affinity_ev	1.373
PM7_Ionization_Energy_ev	9.342
PM7_Energy_Gap_ev	7.969
PM7_Global_Hardness_ev	3.9845
PM7_Global_Softness_ev	0.25097251850922325
PM7_Chemical_Potential_ev	-5.3575
PM7_Electronigativity_ev	5.3575
PM7_Back_Donation_Energy_ev	-0.996125
PM7_Electrophilicity_ev	3.6018077864223867
OPENEYE_Name	[2-[4-[4-[(~{E})-(1,4-dioxotetralin-2-ylidene)amino]butylcarbamoyl]anilino]-2-oxo-ethyl] 4-methylbenzenesulfonate
SMILES	c1ccc2c(c1)C(=O)C(=NCCCCNC(=O)c3ccc(cc3)NC(=O)COS(=O)(=O)c4ccc(cc4)C)CC2=O
Canonical_SMILES	O=C(Nc1ccc(cc1)C(=O)NCCCC/N=C/1CC(=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/h2-3,6-15H,4-5,16-19H2,1H3,(H,32,37)(H,33,35)/f/h32-33H
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/h2-3,6-15H,4-5,16-19H2,1H3,(H,32,37)(H,33,35)/b31-26+
AuxInfo	1/1/N:25,2,1,27,28,4,3,7,8,5,6,9,10,11,12,29,30,24,26,16,15,17,18,14,13,21,20,23,19,22,31,33,32,35,37,34,36,38,39,40,41/E:(8,9)(10,11)(12,13)(14,15)(38,39)/F:m/E:m/CRV:41.6/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;d3;d4s13;s5d6;s7d8;s9d10;s11d12;s13;s14;s19;s15;;s20s21;s16;s23;;s27;s27;s28;w21s29;s17s23;s22s30;d19;d20;d22;d23;;;s26;s18d38d39s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s32;s33;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;9.5346,4.5015,0;10.4019,2.9989,0;17.3531,8.0109,0;16.4857,9.5136,0;10.4052,5.004,0;11.2725,3.5014,0;16.4825,7.5085,0;15.6152,9.0111,0;1.7371,0,0;1.7358,1.0057,0;9.5374,3.5015,0;17.3503,9.011,0;11.2786,4.5065,0;15.6091,8.006,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;8.6713,3.0016,0;12.1448,6.0064,0;3.4735,1.0079,0;18.2164,9.5109,0;13.0108,6.5063,0;6.0729,.5019,0;6.939,1.0018,0;5.2069,.002,0;7.8051,1.5017,0;4.3408,-.4979,0;12.1446,5.0064,0;8.6712,2.0016,0;2.6037,-1.4989,0;2.5985,2.5124,0;7.8053,3.5017,0;11.2788,6.5065,0;15.2429,6.64,0;14.2431,8.3722,0;13.8769,7.0062,0;14.743,7.5061,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;9.1013,4.7509,0;10.4011,2.4989,0;17.7864,7.7615,0;16.4865,10.0136,0;10.4038,5.504,0;11.7048,3.25,0;16.4839,7.0085,0;15.1829,9.2624,0;3.6445,1.4777,0;3.966,.9214,0;17.9664,9.9439,0;18.4663,9.0778,0;18.6494,9.7608,0;12.7609,6.9393,0;13.2608,6.0732,0;6.3229,.0689,0;5.823,.9349,0;6.6891,1.4348,0;7.189,.5688,0;5.4568,-.431,0;4.9569,.435,0;7.5552,1.9347,0;8.0551,1.0687,0;12.5776,4.7563,0;9.1042,1.7515,0;
Duplicates	CHEMBL5191215_p0_t1;CHEMBL5191215_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191215_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191215_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191215_p0_t1.sdf