CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189691 (2531791)

Formula C₃₈H₄₅N₃O₄S

MW 639.85

InChIKey XDEYNJDHNDMHTI-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 46

Number_Rings 7

Number_Bonds 97

Rotat_Bonds 13

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 9.3

logP 9.8586

PSA 98.67

MR 184.066

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.4385

PM7_Total_Energy_ev -7192.40142

PM7_Electronic_Energy_ev -87217.22075

PM7_Dipole_Debye 8.26315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.779

PM7_LUMO_Energy_ev -0.476

PM7_COSMO_Area_square_ang 554.59

PM7_COSMO_Volue_cubic_ang 791.32

PM7_Electron_Affinity_ev 0.476

PM7_Ionization_Energy_ev 8.779

PM7_Energy_Gap_ev 8.303

PM7_Global_Hardness_ev 4.1515

PM7_Global_Softness_ev 0.24087679152113695

PM7_Chemical_Potential_ev -4.6275

PM7_Electronigativity_ev 4.6275

PM7_Back_Donation_Energy_ev -1.037875

PM7_Electrophilicity_ev 2.5790384499578467

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

SMILES c1ccc2c(c1)nc(n2Cc3ccc(cc3)c4cc(ccc4S(=O)(=O)NC(=O)OCCCC)CCC)C56CC7CC(C5)CC(C7)C6

Canonical_SMILES CCCc1ccc(c(c1)c1ccc(cc1)Cn1c2ccccc2nc1[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)S(=O)(=O)NC(=O)OCCCC

InChI 1/C38H45N3O4S/c1-3-5-17-45-37(42)40-46(43,44)35-16-13-26(8-4-2)21-32(35)31-14-11-27(12-15-31)25-41-34-10-7-6-9-33(34)39-36(41)38-22-28-18-29(23-38)20-30(19-28)24-38/h6-7,9-16,21,28-30H,3-5,8,17-20,22-25H2,1-2H3,(H,40,42)/f/h40H

InChI_3D 1S/C38H45N3O4S/c1-3-5-17-45-37(42)40-46(43,44)35-16-13-26(8-4-2)21-32(35)31-14-11-27(12-15-31)25-41-34-10-7-6-9-33(34)39-36(41)38-22-28-18-29(23-38)20-30(19-28)24-38/h6-7,9-16,21,28-30H,3-5,8,17-20,22-25H2,1-2H3,(H,40,42)/t28-,29+,30-,38-

AuxInfo 1/1/N:32,31,36,35,37,1,2,33,8,9,5,6,7,3,4,10,38,21,22,23,11,24,25,26,34,15,14,27,28,29,12,13,16,17,18,19,20,30,39,41,40,42,43,44,45,46/E:(11,12)(14,15)(18,19,20)(22,23,24)(28,29,30)(43,44)/F:m/E:m/CRV:46.6/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s2;d7;;s3d4;s11s12;s5d6;s7d11;d8;d9s16;s10d13;;;;;;;;;s21s22s24;s21s23s25;s22s23s26;s19s24s25s26;;;s15;s14;s31s33;s32;s36;s37;s16d19;s17s19s34;s20;d20;;;s20s38;s18s41d43d44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s41;/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;7.3744,2.2368,0;7.4182,.1778,0;6.7665,.465,0;5.9238,1.2148,0;5.3936,1.4466,0;5.4142,-.4961,0;7.0496,1.1821,0;6.4495,1.4134,0;6.496,-.5163,0;5.0358,.5023,0;8.7033,8.5673,0;-2.4715,10.6509,0;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;-.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;7.8739,2.2585,0;7.1864,2.7001,0;7.6784,-.2492,0;7.8685,.3951,0;7.1805,.1846,0;7.1649,.7672,0;6.0799,1.6898,0;5.5128,1.4996,0;5.4642,1.9416,0;4.9094,1.5713,0;4.928,-.6126,0;5.4683,-.9931,0;7.5494,1.1953,0;6.279,1.8835,0;6.65,-.992,0;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;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 CHEMBL5189691

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189691.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189691.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189691.sdf

Formula	C₃₈H₄₅N₃O₄S
MW	639.85
InChIKey	XDEYNJDHNDMHTI-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	46
Number_Rings	7
Number_Bonds	97
Rotat_Bonds	13
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	9.3
logP	9.8586
PSA	98.67
MR	184.066
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.4385
PM7_Total_Energy_ev	-7192.40142
PM7_Electronic_Energy_ev	-87217.22075
PM7_Dipole_Debye	8.26315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.779
PM7_LUMO_Energy_ev	-0.476
PM7_COSMO_Area_square_ang	554.59
PM7_COSMO_Volue_cubic_ang	791.32
PM7_Electron_Affinity_ev	0.476
PM7_Ionization_Energy_ev	8.779
PM7_Energy_Gap_ev	8.303
PM7_Global_Hardness_ev	4.1515
PM7_Global_Softness_ev	0.24087679152113695
PM7_Chemical_Potential_ev	-4.6275
PM7_Electronigativity_ev	4.6275
PM7_Back_Donation_Energy_ev	-1.037875
PM7_Electrophilicity_ev	2.5790384499578467
OPENEYE_Name	butyl ~{N}-[2-[4-[[2-(1-adamantyl)benzimidazol-1-yl]methyl]phenyl]-4-propyl-phenyl]sulfonylcarbamate
SMILES	c1ccc2c(c1)nc(n2Cc3ccc(cc3)c4cc(ccc4S(=O)(=O)NC(=O)OCCCC)CCC)C56CC7CC(C5)CC(C7)C6
Canonical_SMILES	CCCc1ccc(c(c1)c1ccc(cc1)Cn1c2ccccc2nc1[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)S(=O)(=O)NC(=O)OCCCC
InChI	1/C38H45N3O4S/c1-3-5-17-45-37(42)40-46(43,44)35-16-13-26(8-4-2)21-32(35)31-14-11-27(12-15-31)25-41-34-10-7-6-9-33(34)39-36(41)38-22-28-18-29(23-38)20-30(19-28)24-38/h6-7,9-16,21,28-30H,3-5,8,17-20,22-25H2,1-2H3,(H,40,42)/f/h40H
InChI_3D	1S/C38H45N3O4S/c1-3-5-17-45-37(42)40-46(43,44)35-16-13-26(8-4-2)21-32(35)31-14-11-27(12-15-31)25-41-34-10-7-6-9-33(34)39-36(41)38-22-28-18-29(23-38)20-30(19-28)24-38/h6-7,9-16,21,28-30H,3-5,8,17-20,22-25H2,1-2H3,(H,40,42)/t28-,29+,30-,38-
AuxInfo	1/1/N:32,31,36,35,37,1,2,33,8,9,5,6,7,3,4,10,38,21,22,23,11,24,25,26,34,15,14,27,28,29,12,13,16,17,18,19,20,30,39,41,40,42,43,44,45,46/E:(11,12)(14,15)(18,19,20)(22,23,24)(28,29,30)(43,44)/F:m/E:m/CRV:46.6/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;s2;d7;;s3d4;s11s12;s5d6;s7d11;d8;d9s16;s10d13;;;;;;;;;s21s22s24;s21s23s25;s22s23s26;s19s24s25s26;;;s15;s14;s31s33;s32;s36;s37;s16d19;s17s19s34;s20;d20;;;s20s38;s18s41d43d44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s41;/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;7.3744,2.2368,0;7.4182,.1778,0;6.7665,.465,0;5.9238,1.2148,0;5.3936,1.4466,0;5.4142,-.4961,0;7.0496,1.1821,0;6.4495,1.4134,0;6.496,-.5163,0;5.0358,.5023,0;8.7033,8.5673,0;-2.4715,10.6509,0;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;-.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;7.8739,2.2585,0;7.1864,2.7001,0;7.6784,-.2492,0;7.8685,.3951,0;7.1805,.1846,0;7.1649,.7672,0;6.0799,1.6898,0;5.5128,1.4996,0;5.4642,1.9416,0;4.9094,1.5713,0;4.928,-.6126,0;5.4683,-.9931,0;7.5494,1.1953,0;6.279,1.8835,0;6.65,-.992,0;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;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	CHEMBL5189691
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189691.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189691.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189691.sdf