CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191241 (2533540)

Formula C₃₁H₃₇N₃O₄S

MW 547.71

InChIKey MAXUOXHCKMAXJN-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 79

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 7.77

logP 8.3433

PSA 98.67

MR 156.876

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.69582

PM7_Total_Energy_ev -6224.05345

PM7_Electronic_Energy_ev -66510.83895

PM7_Dipole_Debye 9.23552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.907

PM7_LUMO_Energy_ev -0.713

PM7_COSMO_Area_square_ang 508.73

PM7_COSMO_Volue_cubic_ang 688.33

PM7_Electron_Affinity_ev 0.713

PM7_Ionization_Energy_ev 8.907

PM7_Energy_Gap_ev 8.194

PM7_Global_Hardness_ev 4.097

PM7_Global_Softness_ev 0.24408103490358798

PM7_Chemical_Potential_ev -4.81

PM7_Electronigativity_ev 4.81

PM7_Back_Donation_Energy_ev -1.02425

PM7_Electrophilicity_ev 2.8235416158164512

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

SMILES c1ccc2c(c1)nc(n2Cc3ccc(cc3)c4cc(ccc4S(=O)(=O)NC(=O)OCCCC)CCC)CCC

Canonical_SMILES CCCCOC(=O)NS(=O)(=O)c1ccc(cc1c1ccc(cc1)Cn1c(CCC)nc2c1cccc2)CCC

InChI 1/C31H37N3O4S/c1-4-7-20-38-31(35)33-39(36,37)29-19-16-23(10-5-2)21-26(29)25-17-14-24(15-18-25)22-34-28-13-9-8-12-27(28)32-30(34)11-6-3/h8-9,12-19,21H,4-7,10-11,20,22H2,1-3H3,(H,33,35)/f/h33H

InChI_3D 1S/C31H37N3O4S/c1-4-7-20-38-31(35)33-39(36,37)29-19-16-23(10-5-2)21-26(29)25-17-14-24(15-18-25)22-34-28-13-9-8-12-27(28)32-30(34)11-6-3/h8-9,12-19,21H,4-7,10-11,20,22H2,1-3H3,(H,33,35)

AuxInfo 1/1/N:23,21,22,29,27,28,30,1,2,24,26,8,9,5,6,7,3,4,10,31,11,25,15,14,12,13,16,17,18,19,20,32,34,33,35,36,37,38,39/E:(14,15)(17,18)(36,37)/F:m/E:m/CRV:39.6/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s2;d7;;s3d4;s11s12;s5d6;s7d11;d8;d9s16;s10d13;;;;;;s15;s14;s19;s21s24;s22s26;s23;s29;s30;s16d19;s17s19s25;s20;d20;;;s20s31;s18s34d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;/rC:;0,1.0058,0;4.6045,4.3896,0;2.9544,4.9258,0;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;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;6.2858,.5024,0;-2.4715,10.6509,0;6.7458,8.1573,0;3.0029,2.2678,0;4.2858,.5023,0;7.7245,8.3623,0;5.2858,.5023,0;-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;-.4327,-.2506,0;-.4337,1.2545,0;5.0934,4.4943,0;2.6204,5.2979,0;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;6.2858,1.0024,0;6.2858,.0024,0;6.7858,.5024,0;-2.8441,10.3175,0;-2.099,10.9844,0;-2.805,11.0235,0;6.6433,8.6467,0;6.8483,7.6679,0;3.4784,2.1133,0;2.5273,2.4224,0;4.2858,1.0023,0;4.2858,.0023,0;7.827,7.8729,0;7.622,8.8517,0;5.2858,.0023,0;5.2858,1.0023,0;-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 CHEMBL5191241

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191241.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191241.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191241.sdf

Formula	C₃₁H₃₇N₃O₄S
MW	547.71
InChIKey	MAXUOXHCKMAXJN-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	79
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	7.77
logP	8.3433
PSA	98.67
MR	156.876
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.69582
PM7_Total_Energy_ev	-6224.05345
PM7_Electronic_Energy_ev	-66510.83895
PM7_Dipole_Debye	9.23552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.907
PM7_LUMO_Energy_ev	-0.713
PM7_COSMO_Area_square_ang	508.73
PM7_COSMO_Volue_cubic_ang	688.33
PM7_Electron_Affinity_ev	0.713
PM7_Ionization_Energy_ev	8.907
PM7_Energy_Gap_ev	8.194
PM7_Global_Hardness_ev	4.097
PM7_Global_Softness_ev	0.24408103490358798
PM7_Chemical_Potential_ev	-4.81
PM7_Electronigativity_ev	4.81
PM7_Back_Donation_Energy_ev	-1.02425
PM7_Electrophilicity_ev	2.8235416158164512
OPENEYE_Name	butyl ~{N}-[4-propyl-2-[4-[(2-propylbenzimidazol-1-yl)methyl]phenyl]phenyl]sulfonylcarbamate
SMILES	c1ccc2c(c1)nc(n2Cc3ccc(cc3)c4cc(ccc4S(=O)(=O)NC(=O)OCCCC)CCC)CCC
Canonical_SMILES	CCCCOC(=O)NS(=O)(=O)c1ccc(cc1c1ccc(cc1)Cn1c(CCC)nc2c1cccc2)CCC
InChI	1/C31H37N3O4S/c1-4-7-20-38-31(35)33-39(36,37)29-19-16-23(10-5-2)21-26(29)25-17-14-24(15-18-25)22-34-28-13-9-8-12-27(28)32-30(34)11-6-3/h8-9,12-19,21H,4-7,10-11,20,22H2,1-3H3,(H,33,35)/f/h33H
InChI_3D	1S/C31H37N3O4S/c1-4-7-20-38-31(35)33-39(36,37)29-19-16-23(10-5-2)21-26(29)25-17-14-24(15-18-25)22-34-28-13-9-8-12-27(28)32-30(34)11-6-3/h8-9,12-19,21H,4-7,10-11,20,22H2,1-3H3,(H,33,35)
AuxInfo	1/1/N:23,21,22,29,27,28,30,1,2,24,26,8,9,5,6,7,3,4,10,31,11,25,15,14,12,13,16,17,18,19,20,32,34,33,35,36,37,38,39/E:(14,15)(17,18)(36,37)/F:m/E:m/CRV:39.6/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s2;d7;;s3d4;s11s12;s5d6;s7d11;d8;d9s16;s10d13;;;;;;s15;s14;s19;s21s24;s22s26;s23;s29;s30;s16d19;s17s19s25;s20;d20;;;s20s31;s18s34d36d37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;/rC:;0,1.0058,0;4.6045,4.3896,0;2.9544,4.9258,0;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;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;6.2858,.5024,0;-2.4715,10.6509,0;6.7458,8.1573,0;3.0029,2.2678,0;4.2858,.5023,0;7.7245,8.3623,0;5.2858,.5023,0;-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;-.4327,-.2506,0;-.4337,1.2545,0;5.0934,4.4943,0;2.6204,5.2979,0;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;6.2858,1.0024,0;6.2858,.0024,0;6.7858,.5024,0;-2.8441,10.3175,0;-2.099,10.9844,0;-2.805,11.0235,0;6.6433,8.6467,0;6.8483,7.6679,0;3.4784,2.1133,0;2.5273,2.4224,0;4.2858,1.0023,0;4.2858,.0023,0;7.827,7.8729,0;7.622,8.8517,0;5.2858,.0023,0;5.2858,1.0023,0;-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	CHEMBL5191241
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191241.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191241.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191241.sdf