CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197285 (2540147)

Formula C₄₀H₅₃N₇O₅S

MW 743.96

InChIKey CUBBVLUICVMVCH-MJFCMENWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 53

Number_Rings 5

Number_Bonds 110

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.87

logP 6.2614

PSA 181.08

MR 210.934

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.05292

PM7_Total_Energy_ev -8587.39453

PM7_Electronic_Energy_ev -107356.21791

PM7_Dipole_Debye 7.5542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev -0.751

PM7_COSMO_Area_square_ang 682.85

PM7_COSMO_Volue_cubic_ang 946.41

PM7_Electron_Affinity_ev 0.751

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 8.253

PM7_Global_Hardness_ev 4.1265

PM7_Global_Softness_ev 0.24233612019871562

PM7_Chemical_Potential_ev -4.8775

PM7_Electronigativity_ev 4.8775

PM7_Back_Donation_Energy_ev -1.031625

PM7_Electrophilicity_ev 2.8825889070640978

OPENEYE_Name ~{N}1-[(1~{S})-3-(2,2-dimethylpropylamino)-3-oxo-1-[[(1~{S})-3-phenyl-1-[[(1~{R})-tetralin-1-yl]carbamoyl]propyl]carbamoyl]propyl]-~{N}4-methyl-~{N}4-thiazol-2-yl-piperidine-1,4-dicarboxamide

SMILES c1ccc(cc1)CCC(C(=O)NC2c3ccccc3CCC2)NC(=O)C(CC(=O)NCC(C)(C)C)NC(=O)N4CCC(CC4)C(=O)N(c5nccs5)C

Canonical_SMILES O=C(C[C@@H](C(=O)N[C@H](C(=O)N[C@@H]1CCCc2c1cccc2)CCc1ccccc1)NC(=O)N1CC[C@H](CC1)C(=O)N(c1nccs1)C)NCC(C)(C)C

InChI 1/C40H53N7O5S/c1-40(2,3)26-42-34(48)25-33(45-38(52)47-22-19-29(20-23-47)37(51)46(4)39-41-21-24-53-39)36(50)44-32(18-17-27-11-6-5-7-12-27)35(49)43-31-16-10-14-28-13-8-9-15-30(28)31/h5-9,11-13,15,21,24,29,31-33H,10,14,16-20,22-23,25-26H2,1-4H3,(H,42,48)(H,43,49)(H,44,50)(H,45,52)/f/h42-45H

InChI_3D 1S/C40H53N7O5S/c1-40(2,3)26-42-34(48)25-33(45-38(52)47-22-19-29(20-23-47)37(51)46(4)39-41-21-24-53-39)36(50)44-32(18-17-27-11-6-5-7-12-27)35(49)43-31-16-10-14-28-13-8-9-15-30(28)31/h5-9,11-13,15,21,24,29,31-33H,10,14,16-20,22-23,25-26H2,1-4H3,(H,42,48)(H,43,49)(H,44,50)(H,45,52)/t31-,32+,33+/m1/s1

AuxInfo 1/1/N:30,31,32,33,1,4,5,2,3,22,8,9,6,21,7,23,34,36,24,25,10,26,27,11,35,37,14,12,29,13,28,38,39,17,18,19,16,20,15,40,41,44,43,45,46,47,42,49,50,51,48,52,53/E:(1,2,3)(6,7)(11,12)(19,20)(22,23)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d10;d6;d7s12;d8s9;;;;;;;s12;s21;s22;;;s24;s25;s13s23;s16s24s25;;;;;s14;s17;s34;;s18s36;s19s35;s30s31s32s37;s10d15;s20s26s27;s18s28;s17s37;s19s38;s20s39;s15s16s33;d16;d17;d18;d19;d20;s11s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s43;s44;s45;s46;/rC:-3.366,8.6548,0;-7.1949,.9191,0;-6.5455,1.6871,0;-4.2335,8.1573,0;-2.4985,8.1573,0;-6.8536,-.0214,0;-5.5549,1.5144,0;-4.2335,7.1521,0;-2.4985,7.1521,0;-1.6368,-3.2141,0;-1.8082,-2.2289,0;-5.8684,-.2025,0;-5.22,.5663,0;-3.366,6.6444,0;-.2043,-2.4537,0;1.1236,-1.3417,0;1.134,4.5104,0;-3.366,2.6444,0;-1.866,4.5104,0;0,3.0104,0;-5.5288,-1.1431,0;-4.5401,-1.3229,0;-3.8917,-.5541,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.2321,.3944,0;;4.634,5.3764,0;3.634,4.3764,0;3.634,6.3764,0;1.4227,-3.0477,0;-3.366,5.6444,0;.134,4.5104,0;-3.366,4.6444,0;2.634,5.3764,0;-3.366,3.6444,0;-.866,4.5104,0;3.634,5.3764,0;-.6451,-3.3531,0;0,2.0104,0;-4.2321,2.1444,0;1.634,5.3764,0;-2.366,3.6444,0;-.866,3.5104,0;.7807,-2.281,0;2.1086,-1.169,0;1.634,3.6444,0;-2.5,2.1444,0;-2.366,5.3764,0;.866,3.5104,0;-.9269,-1.756,0;-3.366,9.1548,0;-7.6871,1.0071,0;-6.7161,2.1571,0;-4.6662,8.4079,0;-2.0659,8.4079,0;-7.1765,-.4031,0;-5.232,1.8962,0;-4.6673,6.9034,0;-2.0648,6.9034,0;-1.9845,-3.5735,0;-2.2578,-2.01,0;-5.531,-1.6431,0;-6.0215,-1.2282,0;-4.108,-1.5744,0;-4.7132,-1.792,0;-3.4578,-.3058,0;-3.5716,-.9382,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.7395,.4801,0;-.321,-.3833,0;4.634,5.8764,0;4.634,4.8764,0;5.134,5.3764,0;4.134,4.3764,0;3.134,4.3764,0;3.634,3.8764,0;3.134,6.3764,0;4.134,6.3764,0;3.634,6.8764,0;1.0394,-3.3687,0;1.806,-2.7267,0;1.7437,-3.431,0;-3.866,5.6444,0;-2.866,5.6444,0;.134,5.0104,0;.134,4.0104,0;-3.866,4.6444,0;-2.866,4.6444,0;2.634,4.8764,0;2.634,5.8764,0;-3.866,3.6444,0;-.866,5.0104,0;-4.6651,2.3944,0;1.384,5.8094,0;-2.116,3.2114,0;-1.299,3.2604,0;

Duplicates CHEMBL5197285

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197285.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197285.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197285.sdf

Formula	C₄₀H₅₃N₇O₅S
MW	743.96
InChIKey	CUBBVLUICVMVCH-MJFCMENWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	53
Number_Rings	5
Number_Bonds	110
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.87
logP	6.2614
PSA	181.08
MR	210.934
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.05292
PM7_Total_Energy_ev	-8587.39453
PM7_Electronic_Energy_ev	-107356.21791
PM7_Dipole_Debye	7.5542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	-0.751
PM7_COSMO_Area_square_ang	682.85
PM7_COSMO_Volue_cubic_ang	946.41
PM7_Electron_Affinity_ev	0.751
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	8.253
PM7_Global_Hardness_ev	4.1265
PM7_Global_Softness_ev	0.24233612019871562
PM7_Chemical_Potential_ev	-4.8775
PM7_Electronigativity_ev	4.8775
PM7_Back_Donation_Energy_ev	-1.031625
PM7_Electrophilicity_ev	2.8825889070640978
OPENEYE_Name	~{N}1-[(1~{S})-3-(2,2-dimethylpropylamino)-3-oxo-1-[[(1~{S})-3-phenyl-1-[[(1~{R})-tetralin-1-yl]carbamoyl]propyl]carbamoyl]propyl]-~{N}4-methyl-~{N}4-thiazol-2-yl-piperidine-1,4-dicarboxamide
SMILES	c1ccc(cc1)CCC(C(=O)NC2c3ccccc3CCC2)NC(=O)C(CC(=O)NCC(C)(C)C)NC(=O)N4CCC(CC4)C(=O)N(c5nccs5)C
Canonical_SMILES	O=C(C[C@@H](C(=O)N[C@H](C(=O)N[C@@H]1CCCc2c1cccc2)CCc1ccccc1)NC(=O)N1CC[C@H](CC1)C(=O)N(c1nccs1)C)NCC(C)(C)C
InChI	1/C40H53N7O5S/c1-40(2,3)26-42-34(48)25-33(45-38(52)47-22-19-29(20-23-47)37(51)46(4)39-41-21-24-53-39)36(50)44-32(18-17-27-11-6-5-7-12-27)35(49)43-31-16-10-14-28-13-8-9-15-30(28)31/h5-9,11-13,15,21,24,29,31-33H,10,14,16-20,22-23,25-26H2,1-4H3,(H,42,48)(H,43,49)(H,44,50)(H,45,52)/f/h42-45H
InChI_3D	1S/C40H53N7O5S/c1-40(2,3)26-42-34(48)25-33(45-38(52)47-22-19-29(20-23-47)37(51)46(4)39-41-21-24-53-39)36(50)44-32(18-17-27-11-6-5-7-12-27)35(49)43-31-16-10-14-28-13-8-9-15-30(28)31/h5-9,11-13,15,21,24,29,31-33H,10,14,16-20,22-23,25-26H2,1-4H3,(H,42,48)(H,43,49)(H,44,50)(H,45,52)/t31-,32+,33+/m1/s1
AuxInfo	1/1/N:30,31,32,33,1,4,5,2,3,22,8,9,6,21,7,23,34,36,24,25,10,26,27,11,35,37,14,12,29,13,28,38,39,17,18,19,16,20,15,40,41,44,43,45,46,47,42,49,50,51,48,52,53/E:(1,2,3)(6,7)(11,12)(19,20)(22,23)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;d10;d6;d7s12;d8s9;;;;;;;s12;s21;s22;;;s24;s25;s13s23;s16s24s25;;;;;s14;s17;s34;;s18s36;s19s35;s30s31s32s37;s10d15;s20s26s27;s18s28;s17s37;s19s38;s20s39;s15s16s33;d16;d17;d18;d19;d20;s11s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s43;s44;s45;s46;/rC:-3.366,8.6548,0;-7.1949,.9191,0;-6.5455,1.6871,0;-4.2335,8.1573,0;-2.4985,8.1573,0;-6.8536,-.0214,0;-5.5549,1.5144,0;-4.2335,7.1521,0;-2.4985,7.1521,0;-1.6368,-3.2141,0;-1.8082,-2.2289,0;-5.8684,-.2025,0;-5.22,.5663,0;-3.366,6.6444,0;-.2043,-2.4537,0;1.1236,-1.3417,0;1.134,4.5104,0;-3.366,2.6444,0;-1.866,4.5104,0;0,3.0104,0;-5.5288,-1.1431,0;-4.5401,-1.3229,0;-3.8917,-.5541,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.2321,.3944,0;;4.634,5.3764,0;3.634,4.3764,0;3.634,6.3764,0;1.4227,-3.0477,0;-3.366,5.6444,0;.134,4.5104,0;-3.366,4.6444,0;2.634,5.3764,0;-3.366,3.6444,0;-.866,4.5104,0;3.634,5.3764,0;-.6451,-3.3531,0;0,2.0104,0;-4.2321,2.1444,0;1.634,5.3764,0;-2.366,3.6444,0;-.866,3.5104,0;.7807,-2.281,0;2.1086,-1.169,0;1.634,3.6444,0;-2.5,2.1444,0;-2.366,5.3764,0;.866,3.5104,0;-.9269,-1.756,0;-3.366,9.1548,0;-7.6871,1.0071,0;-6.7161,2.1571,0;-4.6662,8.4079,0;-2.0659,8.4079,0;-7.1765,-.4031,0;-5.232,1.8962,0;-4.6673,6.9034,0;-2.0648,6.9034,0;-1.9845,-3.5735,0;-2.2578,-2.01,0;-5.531,-1.6431,0;-6.0215,-1.2282,0;-4.108,-1.5744,0;-4.7132,-1.792,0;-3.4578,-.3058,0;-3.5716,-.9382,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.7395,.4801,0;-.321,-.3833,0;4.634,5.8764,0;4.634,4.8764,0;5.134,5.3764,0;4.134,4.3764,0;3.134,4.3764,0;3.634,3.8764,0;3.134,6.3764,0;4.134,6.3764,0;3.634,6.8764,0;1.0394,-3.3687,0;1.806,-2.7267,0;1.7437,-3.431,0;-3.866,5.6444,0;-2.866,5.6444,0;.134,5.0104,0;.134,4.0104,0;-3.866,4.6444,0;-2.866,4.6444,0;2.634,4.8764,0;2.634,5.8764,0;-3.866,3.6444,0;-.866,5.0104,0;-4.6651,2.3944,0;1.384,5.8094,0;-2.116,3.2114,0;-1.299,3.2604,0;
Duplicates	CHEMBL5197285
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197285.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197285.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197285.sdf