CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00222 (160)

Formula C₂₄H₃₄N₄O₅S

MW 490.62

InChIKey WIGIZIANZCJQQY-PLJOYGPPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 5.2654

PSA 133.06

MR 133.306

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.37087

PM7_Total_Energy_ev -5806.93061

PM7_Electronic_Energy_ev -56885.2006

PM7_Dipole_Debye 6.82199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.657

PM7_LUMO_Energy_ev -0.434

PM7_COSMO_Area_square_ang 454.48

PM7_COSMO_Volue_cubic_ang 609.34

PM7_Electron_Affinity_ev 0.434

PM7_Ionization_Energy_ev 9.657

PM7_Energy_Gap_ev 9.223

PM7_Global_Hardness_ev 4.6115

PM7_Global_Softness_ev 0.21684918139434023

PM7_Chemical_Potential_ev -5.0455

PM7_Electronigativity_ev 5.0455

PM7_Back_Donation_Energy_ev -1.152875

PM7_Electrophilicity_ev 2.7601724222053563

OPENEYE_Name 4-ethyl-3-methyl-~{N}-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2~{H}-pyrrole-1-carboxamide

SMILES c1cc(ccc1CCNC(=O)N2C(=O)C(=C(C2)C)CC)S(=O)(=O)NC(=O)NC3CCC(CC3)C

Canonical_SMILES CCC1=C(C)CN(C1=O)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)N[C@@H]1CC[C@H](CC1)C

InChI 1/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/f/h25-27H

InChI_3D 1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-

AuxInfo 1/1/N:21,20,19,23,13,14,1,2,15,16,3,4,22,24,12,17,8,5,18,6,7,9,11,10,26,27,28,25,29,31,30,32,33,34/E:(5,6)(7,8)(9,10)(11,12)(32,33)/F:m/E:m/CRV:34.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s8;;;s13;s14;s13s14;s15s16;s8;s17;;s5;s7s21;s22;s9s10s12;s10s24;s11s18;s11;d9;d10;d11;;;s6s28d32d33;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s28;/rC:-1.2404,6.5374,0;.4946,6.5401,0;-1.2419,7.5426,0;.4931,7.5453,0;-.3721,6.0413,0;-.3752,8.0517,0;;1.0015,0,0;-.3065,.9518,0;.4993,2.5426,0;-1.245,10.5503,0;1.3133,.9518,0;-2.4649,14.1413,0;-4.0956,13.5486,0;-2.1216,13.1965,0;-3.7522,12.6038,0;-3.4502,14.3125,0;-2.7634,12.423,0;1.5883,-.8097,0;-4.9645,15.1896,0;-1.1777,-1.6165,0;-.3706,5.0413,0;-.5888,-.8082,0;-.369,4.0413,0;.5008,1.5426,0;-.3675,3.0413,0;-1.2466,11.5503,0;-.3782,10.0517,0;-1.2577,1.2604,0;1.3645,3.0439,0;-2.1103,10.049,0;-1.3767,9.0501,0;.6233,9.0532,0;-.3767,9.0517,0;-1.6726,6.2862,0;.9277,6.2901,0;-1.676,7.7907,0;.9265,7.7947,0;1.5638,1.3845,0;1.7697,.7476,0;-2.4657,14.6413,0;-1.9726,14.2283,0;-4.5289,13.2992,0;-4.416,13.9324,0;-1.6889,13.4472,0;-1.7988,12.8146,0;-3.7544,12.1038,0;-4.2448,12.5182,0;-3.2794,14.7824,0;-2.9356,11.9536,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-4.7139,15.6223,0;-5.2151,14.757,0;-5.3972,15.4402,0;-.7736,-1.9109,0;-1.5818,-1.3221,0;-1.4721,-2.0206,0;.1294,5.042,0;-.8706,5.0405,0;-.993,-.5138,0;-.1847,-1.1027,0;.131,4.042,0;-.869,4.0405,0;-.8001,2.7906,0;-.8139,11.801,0;.0544,10.3023,0;

Duplicates DB00222

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00222.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00222.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00222.sdf

Formula	C₂₄H₃₄N₄O₅S
MW	490.62
InChIKey	WIGIZIANZCJQQY-PLJOYGPPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	5.2654
PSA	133.06
MR	133.306
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.37087
PM7_Total_Energy_ev	-5806.93061
PM7_Electronic_Energy_ev	-56885.2006
PM7_Dipole_Debye	6.82199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.657
PM7_LUMO_Energy_ev	-0.434
PM7_COSMO_Area_square_ang	454.48
PM7_COSMO_Volue_cubic_ang	609.34
PM7_Electron_Affinity_ev	0.434
PM7_Ionization_Energy_ev	9.657
PM7_Energy_Gap_ev	9.223
PM7_Global_Hardness_ev	4.6115
PM7_Global_Softness_ev	0.21684918139434023
PM7_Chemical_Potential_ev	-5.0455
PM7_Electronigativity_ev	5.0455
PM7_Back_Donation_Energy_ev	-1.152875
PM7_Electrophilicity_ev	2.7601724222053563
OPENEYE_Name	4-ethyl-3-methyl-~{N}-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2~{H}-pyrrole-1-carboxamide
SMILES	c1cc(ccc1CCNC(=O)N2C(=O)C(=C(C2)C)CC)S(=O)(=O)NC(=O)NC3CCC(CC3)C
Canonical_SMILES	CCC1=C(C)CN(C1=O)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)N[C@@H]1CC[C@H](CC1)C
InChI	1/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/f/h25-27H
InChI_3D	1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19-
AuxInfo	1/1/N:21,20,19,23,13,14,1,2,15,16,3,4,22,24,12,17,8,5,18,6,7,9,11,10,26,27,28,25,29,31,30,32,33,34/E:(5,6)(7,8)(9,10)(11,12)(32,33)/F:m/E:m/CRV:34.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;s8;;;s13;s14;s13s14;s15s16;s8;s17;;s5;s7s21;s22;s9s10s12;s10s24;s11s18;s11;d9;d10;d11;;;s6s28d32d33;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s28;/rC:-1.2404,6.5374,0;.4946,6.5401,0;-1.2419,7.5426,0;.4931,7.5453,0;-.3721,6.0413,0;-.3752,8.0517,0;;1.0015,0,0;-.3065,.9518,0;.4993,2.5426,0;-1.245,10.5503,0;1.3133,.9518,0;-2.4649,14.1413,0;-4.0956,13.5486,0;-2.1216,13.1965,0;-3.7522,12.6038,0;-3.4502,14.3125,0;-2.7634,12.423,0;1.5883,-.8097,0;-4.9645,15.1896,0;-1.1777,-1.6165,0;-.3706,5.0413,0;-.5888,-.8082,0;-.369,4.0413,0;.5008,1.5426,0;-.3675,3.0413,0;-1.2466,11.5503,0;-.3782,10.0517,0;-1.2577,1.2604,0;1.3645,3.0439,0;-2.1103,10.049,0;-1.3767,9.0501,0;.6233,9.0532,0;-.3767,9.0517,0;-1.6726,6.2862,0;.9277,6.2901,0;-1.676,7.7907,0;.9265,7.7947,0;1.5638,1.3845,0;1.7697,.7476,0;-2.4657,14.6413,0;-1.9726,14.2283,0;-4.5289,13.2992,0;-4.416,13.9324,0;-1.6889,13.4472,0;-1.7988,12.8146,0;-3.7544,12.1038,0;-4.2448,12.5182,0;-3.2794,14.7824,0;-2.9356,11.9536,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-4.7139,15.6223,0;-5.2151,14.757,0;-5.3972,15.4402,0;-.7736,-1.9109,0;-1.5818,-1.3221,0;-1.4721,-2.0206,0;.1294,5.042,0;-.8706,5.0405,0;-.993,-.5138,0;-.1847,-1.1027,0;.131,4.042,0;-.869,4.0405,0;-.8001,2.7906,0;-.8139,11.801,0;.0544,10.3023,0;
Duplicates	DB00222
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00222.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00222.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00222.sdf