CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196244 (2539010)

Formula C₃₅H₃₇N₃O₄S

MW 595.76

InChIKey WHZMPHRNRCKQEF-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 8.57

logP 8.9816

PSA 98.67

MR 171.749

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.11239

PM7_Total_Energy_ev -6714.6703

PM7_Electronic_Energy_ev -74571.7278

PM7_Dipole_Debye 9.65431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.948

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 544.86

PM7_COSMO_Volue_cubic_ang 728.3

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 8.948

PM7_Energy_Gap_ev 8.198

PM7_Global_Hardness_ev 4.099

PM7_Global_Softness_ev 0.2439619419370578

PM7_Chemical_Potential_ev -4.849

PM7_Electronigativity_ev 4.849

PM7_Back_Donation_Energy_ev -1.02475

PM7_Electrophilicity_ev 2.8681142961697974

OPENEYE_Name butyl ~{N}-[2-[4-[(2-benzylbenzimidazol-1-yl)methyl]phenyl]-4-propyl-phenyl]sulfonylcarbamate

SMILES c1ccc(cc1)Cc2nc3ccccc3n2Cc4ccc(cc4)c5cc(ccc5S(=O)(=O)NC(=O)OCCCC)CCC

Canonical_SMILES CCCc1ccc(c(c1)c1ccc(cc1)Cn1c(Cc2ccccc2)nc2c1cccc2)S(=O)(=O)NC(=O)OCCCC

InChI 1/C35H37N3O4S/c1-3-5-22-42-35(39)37-43(40,41)33-21-18-26(11-4-2)23-30(33)29-19-16-28(17-20-29)25-38-32-15-10-9-14-31(32)36-34(38)24-27-12-7-6-8-13-27/h6-10,12-21,23H,3-5,11,22,24-25H2,1-2H3,(H,37,39)/f/h37H

InChI_3D 1S/C35H37N3O4S/c1-3-5-22-42-35(39)37-43(40,41)33-21-18-26(11-4-2)23-30(33)29-19-16-28(17-20-29)25-38-32-15-10-9-14-31(32)36-34(38)24-27-12-7-6-8-13-27/h6-10,12-21,23H,3-5,11,22,24-25H2,1-2H3,(H,37,39)

AuxInfo 1/1/N:28,27,33,32,34,1,2,3,4,5,30,8,9,13,14,10,11,12,6,7,15,35,16,29,31,21,19,20,17,18,22,23,24,25,26,36,38,37,39,40,41,42,43/E:(7,8)(12,13)(16,17)(19,20)(40,41)/F:m/E:m/CRV:43.6/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;;s4;s5;d12;;s6d7;s16s17;d8s9;s10d11;s12d16;d13;d14s22;s15d18;;;;;s19s25;s21;s20;s27s30;s28;s33;s34;s22d25;s23s25s31;s26;d26;;;s26s35;s24s38d40d41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s38;/rC:7.2962,.5024,0;6.7987,-.3651,0;6.7986,1.3699,0;;0,1.0058,0;4.6045,4.3896,0;2.9544,4.9258,0;5.7935,-.3652,0;5.7934,1.3698,0;4.2938,3.4336,0;2.6438,3.9698,0;5.1022,8.6994,0;.868,-.4979,0;.868,1.5137,0;4.1184,8.4934,0;5.4579,7.0013,0;3.9332,5.1309,0;4.4741,6.7952,0;5.2858,.5023,0;3.3119,3.2189,0;5.767,7.9523,0;1.736,-.0013,0;1.736,1.0058,0;3.7993,7.5402,0;3.2858,.5022,0;1.1749,7.8754,0;8.7033,8.5673,0;-2.4715,10.6509,0;4.2858,.5023,0;6.7458,8.1573,0;3.0029,2.2678,0;7.7245,8.3623,0;-1.8046,9.9058,0;-1.1377,9.1607,0;-.4708,8.4155,0;2.6938,-.3126,0;2.6938,1.3168,0;1.8418,7.1302,0;1.4867,8.8255,0;3.0255,6.3565,0;2.6156,8.314,0;.1961,7.6704,0;2.8205,7.3352,0;7.7962,.5025,0;7.0494,-.7977,0;7.0493,1.8026,0;-.4327,-.2506,0;-.4337,1.2545,0;5.0934,4.4943,0;2.6204,5.2979,0;5.5449,-.7989,0;5.5447,1.8036,0;4.6295,3.063,0;2.1544,3.8673,0;5.2589,9.1743,0;.8677,-.9979,0;.868,2.0137,0;3.786,8.8669,0;5.7919,6.6292,0;8.6008,9.0567,0;8.8058,8.0779,0;9.1927,8.6698,0;-2.8441,10.3175,0;-2.099,10.9844,0;-2.805,11.0235,0;4.2858,.0023,0;4.2858,1.0023,0;6.6433,8.6467,0;6.8483,7.6679,0;3.4784,2.1133,0;2.5273,2.4224,0;7.827,7.8729,0;7.622,8.8517,0;-1.432,10.2392,0;-2.1772,9.5723,0;-.7651,9.4941,0;-1.5103,8.8272,0;-.0982,8.749,0;-.8434,8.0821,0;1.6859,6.6552,0;

Duplicates CHEMBL5196244

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196244.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196244.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196244.sdf

Formula	C₃₅H₃₇N₃O₄S
MW	595.76
InChIKey	WHZMPHRNRCKQEF-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	8.57
logP	8.9816
PSA	98.67
MR	171.749
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.11239
PM7_Total_Energy_ev	-6714.6703
PM7_Electronic_Energy_ev	-74571.7278
PM7_Dipole_Debye	9.65431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.948
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	544.86
PM7_COSMO_Volue_cubic_ang	728.3
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	8.948
PM7_Energy_Gap_ev	8.198
PM7_Global_Hardness_ev	4.099
PM7_Global_Softness_ev	0.2439619419370578
PM7_Chemical_Potential_ev	-4.849
PM7_Electronigativity_ev	4.849
PM7_Back_Donation_Energy_ev	-1.02475
PM7_Electrophilicity_ev	2.8681142961697974
OPENEYE_Name	butyl ~{N}-[2-[4-[(2-benzylbenzimidazol-1-yl)methyl]phenyl]-4-propyl-phenyl]sulfonylcarbamate
SMILES	c1ccc(cc1)Cc2nc3ccccc3n2Cc4ccc(cc4)c5cc(ccc5S(=O)(=O)NC(=O)OCCCC)CCC
Canonical_SMILES	CCCc1ccc(c(c1)c1ccc(cc1)Cn1c(Cc2ccccc2)nc2c1cccc2)S(=O)(=O)NC(=O)OCCCC
InChI	1/C35H37N3O4S/c1-3-5-22-42-35(39)37-43(40,41)33-21-18-26(11-4-2)23-30(33)29-19-16-28(17-20-29)25-38-32-15-10-9-14-31(32)36-34(38)24-27-12-7-6-8-13-27/h6-10,12-21,23H,3-5,11,22,24-25H2,1-2H3,(H,37,39)/f/h37H
InChI_3D	1S/C35H37N3O4S/c1-3-5-22-42-35(39)37-43(40,41)33-21-18-26(11-4-2)23-30(33)29-19-16-28(17-20-29)25-38-32-15-10-9-14-31(32)36-34(38)24-27-12-7-6-8-13-27/h6-10,12-21,23H,3-5,11,22,24-25H2,1-2H3,(H,37,39)
AuxInfo	1/1/N:28,27,33,32,34,1,2,3,4,5,30,8,9,13,14,10,11,12,6,7,15,35,16,29,31,21,19,20,17,18,22,23,24,25,26,36,38,37,39,40,41,42,43/E:(7,8)(12,13)(16,17)(19,20)(40,41)/F:m/E:m/CRV:43.6/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s2;d3;d6;s7;;s4;s5;d12;;s6d7;s16s17;d8s9;s10d11;s12d16;d13;d14s22;s15d18;;;;;s19s25;s21;s20;s27s30;s28;s33;s34;s22d25;s23s25s31;s26;d26;;;s26s35;s24s38d40d41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s38;/rC:7.2962,.5024,0;6.7987,-.3651,0;6.7986,1.3699,0;;0,1.0058,0;4.6045,4.3896,0;2.9544,4.9258,0;5.7935,-.3652,0;5.7934,1.3698,0;4.2938,3.4336,0;2.6438,3.9698,0;5.1022,8.6994,0;.868,-.4979,0;.868,1.5137,0;4.1184,8.4934,0;5.4579,7.0013,0;3.9332,5.1309,0;4.4741,6.7952,0;5.2858,.5023,0;3.3119,3.2189,0;5.767,7.9523,0;1.736,-.0013,0;1.736,1.0058,0;3.7993,7.5402,0;3.2858,.5022,0;1.1749,7.8754,0;8.7033,8.5673,0;-2.4715,10.6509,0;4.2858,.5023,0;6.7458,8.1573,0;3.0029,2.2678,0;7.7245,8.3623,0;-1.8046,9.9058,0;-1.1377,9.1607,0;-.4708,8.4155,0;2.6938,-.3126,0;2.6938,1.3168,0;1.8418,7.1302,0;1.4867,8.8255,0;3.0255,6.3565,0;2.6156,8.314,0;.1961,7.6704,0;2.8205,7.3352,0;7.7962,.5025,0;7.0494,-.7977,0;7.0493,1.8026,0;-.4327,-.2506,0;-.4337,1.2545,0;5.0934,4.4943,0;2.6204,5.2979,0;5.5449,-.7989,0;5.5447,1.8036,0;4.6295,3.063,0;2.1544,3.8673,0;5.2589,9.1743,0;.8677,-.9979,0;.868,2.0137,0;3.786,8.8669,0;5.7919,6.6292,0;8.6008,9.0567,0;8.8058,8.0779,0;9.1927,8.6698,0;-2.8441,10.3175,0;-2.099,10.9844,0;-2.805,11.0235,0;4.2858,.0023,0;4.2858,1.0023,0;6.6433,8.6467,0;6.8483,7.6679,0;3.4784,2.1133,0;2.5273,2.4224,0;7.827,7.8729,0;7.622,8.8517,0;-1.432,10.2392,0;-2.1772,9.5723,0;-.7651,9.4941,0;-1.5103,8.8272,0;-.0982,8.749,0;-.8434,8.0821,0;1.6859,6.6552,0;
Duplicates	CHEMBL5196244
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196244.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196244.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196244.sdf