CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110340_p0_t0 (11178)

Formula C₃₃H₃₆ClN₅O₂S

MW 602.19

InChIKey RAMQTGXNUULPTD-PTHYPZDINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.14

logP 5.7968

PSA 108.74

MR 177.436

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.77115

PM7_Total_Energy_ev -6503.7042

PM7_Electronic_Energy_ev -76384.40446

PM7_Dipole_Debye 4.58806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.048

PM7_LUMO_Energy_ev -1.23

PM7_COSMO_Area_square_ang 489.9

PM7_COSMO_Volue_cubic_ang 745.27

PM7_Electron_Affinity_ev 1.23

PM7_Ionization_Energy_ev 8.048

PM7_Energy_Gap_ev 6.818

PM7_Global_Hardness_ev 3.409

PM7_Global_Softness_ev 0.2933411557641537

PM7_Chemical_Potential_ev -4.639

PM7_Electronigativity_ev 4.639

PM7_Back_Donation_Energy_ev -0.85225

PM7_Electrophilicity_ev 3.1563979172777943

OPENEYE_Name (1~{Z},2~{S})-2-[[(1~{S})-2-[benzyl(methyl)amino]-1-[(1-methylindol-3-yl)methyl]-2-oxo-ethyl]carbamoyl]-~{N}-[(2-chlorophenyl)methyl]pyrrolidine-1-carboximidothioic acid

SMILES c1ccc(cc1)CN(C(=O)C(Cc2cn(c3c2cccc3)C)NC(=O)C4CCCN4C(=NCc5ccccc5Cl)S)C

Canonical_SMILES O=C([C@H](Cc1cn(c2c1cccc2)C)NC(=O)[C@@H]1CCCN1/C(=N/Cc1ccccc1Cl)/S)N(Cc1ccccc1)C

InChI 1/C33H36ClN5O2S/c1-37-22-25(26-14-7-9-16-29(26)37)19-28(32(41)38(2)21-23-11-4-3-5-12-23)36-31(40)30-17-10-18-39(30)33(42)35-20-24-13-6-8-15-27(24)34/h3-9,11-16,22,28,30H,10,17-21H2,1-2H3,(H,35,42)(H,36,40)/f/h36,42H

InChI_3D 1S/C33H36ClN5O2S/c1-37-22-25(26-14-7-9-16-29(26)37)19-28(32(41)38(2)21-23-11-4-3-5-12-23)36-31(40)30-17-10-18-39(30)33(42)35-20-24-13-6-8-15-27(24)34/h3-9,11-16,22,28,30H,10,17-21H2,1-2H3,(H,35,42)(H,36,40)/t28-,30-/m0/s1

AuxInfo 1/1/N:28,29,1,3,4,5,2,7,6,24,9,10,11,8,13,12,25,26,30,31,32,14,16,17,18,15,20,33,19,27,21,22,23,42,34,37,35,38,36,39,40,41/E:(4,5)(11,12)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;d5;s2;s3;d4;s5;s6;s7;;d8;d9s10;d11;d14s15;d12s15;d13s17;;;;;s24;s24;s21s25;;;s18;s17;s16;s22s30;w23s31;s14s19s28;s23s26s27;s21s33;s22s29s32;d21;d22;s23;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s37;s41;/rC:5.8379,-7.1879,0;;4.8592,-6.9827,0;6.5093,-6.4467,0;.8064,-9.7018,0;0,1.0058,0;-.1061,-10.1109,0;.868,-.4978,0;4.5486,-6.0267,0;6.1987,-5.4906,0;.9142,-8.7076,0;.868,1.5138,0;-.9191,-9.5198,0;3.2858,.5023,0;1.736,-.0012,0;5.2168,-5.2758,0;.1012,-8.1165,0;2.6938,-.3125,0;1.736,1.0058,0;-.8196,-8.5196,0;2.1527,-3.5018,0;3.6207,-3.1657,0;-.4902,-5.5377,0;-.7163,-2.9564,0;.2795,-3.0629,0;-1.1223,-3.8703,0;.4883,-4.0424,0;3.0028,2.268,0;5.268,-2.6306,0;3.0028,-1.2636,0;.209,-7.1223,0;4.9078,-4.3247,0;3.3117,-2.2146,0;.3169,-6.1282,0;2.6938,1.3169,0;-.3824,-4.5435,0;2.3607,-2.5236,0;4.5988,-3.3737,0;2.8958,-4.1709,0;2.9515,-3.9088,0;-1.4051,-5.9414,0;-1.6284,-7.9315,0;5.9924,-7.6634,0;-.4327,-.2506,0;4.5251,-7.3548,0;6.9982,-6.5514,0;1.2108,-9.9959,0;-.4337,1.2545,0;-.1578,-10.6082,0;.8677,-.9978,0;4.0592,-5.9242,0;6.5344,-5.1201,0;1.3714,-8.5051,0;.868,2.0138,0;-1.3753,-9.7243,0;3.7858,.5023,0;-.6119,-2.4675,0;-1.1919,-2.8019,0;.7768,-3.0107,0;.28,-2.5629,0;-1.555,-3.6197,0;-1.4175,-4.2738,0;.6914,-4.4994,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;5.6396,-2.9651,0;4.8965,-2.296,0;5.6026,-2.259,0;3.4783,-1.1091,0;2.5272,-1.4181,0;.7061,-7.1762,0;-.288,-7.0684,0;4.4323,-4.4792,0;5.3834,-4.1703,0;3.7873,-2.0602,0;1.9891,-2.189,0;-1.459,-6.4385,0;

Duplicates CHEMBL110340_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110340_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110340_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110340_p0_t0.sdf

Formula	C₃₃H₃₆ClN₅O₂S
MW	602.19
InChIKey	RAMQTGXNUULPTD-PTHYPZDINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.14
logP	5.7968
PSA	108.74
MR	177.436
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.77115
PM7_Total_Energy_ev	-6503.7042
PM7_Electronic_Energy_ev	-76384.40446
PM7_Dipole_Debye	4.58806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.048
PM7_LUMO_Energy_ev	-1.23
PM7_COSMO_Area_square_ang	489.9
PM7_COSMO_Volue_cubic_ang	745.27
PM7_Electron_Affinity_ev	1.23
PM7_Ionization_Energy_ev	8.048
PM7_Energy_Gap_ev	6.818
PM7_Global_Hardness_ev	3.409
PM7_Global_Softness_ev	0.2933411557641537
PM7_Chemical_Potential_ev	-4.639
PM7_Electronigativity_ev	4.639
PM7_Back_Donation_Energy_ev	-0.85225
PM7_Electrophilicity_ev	3.1563979172777943
OPENEYE_Name	(1~{Z},2~{S})-2-[[(1~{S})-2-[benzyl(methyl)amino]-1-[(1-methylindol-3-yl)methyl]-2-oxo-ethyl]carbamoyl]-~{N}-[(2-chlorophenyl)methyl]pyrrolidine-1-carboximidothioic acid
SMILES	c1ccc(cc1)CN(C(=O)C(Cc2cn(c3c2cccc3)C)NC(=O)C4CCCN4C(=NCc5ccccc5Cl)S)C
Canonical_SMILES	O=C([C@H](Cc1cn(c2c1cccc2)C)NC(=O)[C@@H]1CCCN1/C(=N/Cc1ccccc1Cl)/S)N(Cc1ccccc1)C
InChI	1/C33H36ClN5O2S/c1-37-22-25(26-14-7-9-16-29(26)37)19-28(32(41)38(2)21-23-11-4-3-5-12-23)36-31(40)30-17-10-18-39(30)33(42)35-20-24-13-6-8-15-27(24)34/h3-9,11-16,22,28,30H,10,17-21H2,1-2H3,(H,35,42)(H,36,40)/f/h36,42H
InChI_3D	1S/C33H36ClN5O2S/c1-37-22-25(26-14-7-9-16-29(26)37)19-28(32(41)38(2)21-23-11-4-3-5-12-23)36-31(40)30-17-10-18-39(30)33(42)35-20-24-13-6-8-15-27(24)34/h3-9,11-16,22,28,30H,10,17-21H2,1-2H3,(H,35,42)(H,36,40)/t28-,30-/m0/s1
AuxInfo	1/1/N:28,29,1,3,4,5,2,7,6,24,9,10,11,8,13,12,25,26,30,31,32,14,16,17,18,15,20,33,19,27,21,22,23,42,34,37,35,38,36,39,40,41/E:(4,5)(11,12)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;d5;s2;s3;d4;s5;s6;s7;;d8;d9s10;d11;d14s15;d12s15;d13s17;;;;;s24;s24;s21s25;;;s18;s17;s16;s22s30;w23s31;s14s19s28;s23s26s27;s21s33;s22s29s32;d21;d22;s23;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s37;s41;/rC:5.8379,-7.1879,0;;4.8592,-6.9827,0;6.5093,-6.4467,0;.8064,-9.7018,0;0,1.0058,0;-.1061,-10.1109,0;.868,-.4978,0;4.5486,-6.0267,0;6.1987,-5.4906,0;.9142,-8.7076,0;.868,1.5138,0;-.9191,-9.5198,0;3.2858,.5023,0;1.736,-.0012,0;5.2168,-5.2758,0;.1012,-8.1165,0;2.6938,-.3125,0;1.736,1.0058,0;-.8196,-8.5196,0;2.1527,-3.5018,0;3.6207,-3.1657,0;-.4902,-5.5377,0;-.7163,-2.9564,0;.2795,-3.0629,0;-1.1223,-3.8703,0;.4883,-4.0424,0;3.0028,2.268,0;5.268,-2.6306,0;3.0028,-1.2636,0;.209,-7.1223,0;4.9078,-4.3247,0;3.3117,-2.2146,0;.3169,-6.1282,0;2.6938,1.3169,0;-.3824,-4.5435,0;2.3607,-2.5236,0;4.5988,-3.3737,0;2.8958,-4.1709,0;2.9515,-3.9088,0;-1.4051,-5.9414,0;-1.6284,-7.9315,0;5.9924,-7.6634,0;-.4327,-.2506,0;4.5251,-7.3548,0;6.9982,-6.5514,0;1.2108,-9.9959,0;-.4337,1.2545,0;-.1578,-10.6082,0;.8677,-.9978,0;4.0592,-5.9242,0;6.5344,-5.1201,0;1.3714,-8.5051,0;.868,2.0138,0;-1.3753,-9.7243,0;3.7858,.5023,0;-.6119,-2.4675,0;-1.1919,-2.8019,0;.7768,-3.0107,0;.28,-2.5629,0;-1.555,-3.6197,0;-1.4175,-4.2738,0;.6914,-4.4994,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;5.6396,-2.9651,0;4.8965,-2.296,0;5.6026,-2.259,0;3.4783,-1.1091,0;2.5272,-1.4181,0;.7061,-7.1762,0;-.288,-7.0684,0;4.4323,-4.4792,0;5.3834,-4.1703,0;3.7873,-2.0602,0;1.9891,-2.189,0;-1.459,-6.4385,0;
Duplicates	CHEMBL110340_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110340_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110340_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110340_p0_t0.sdf