CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103606_s0_p0_t0 (3711)

Formula C₃₃H₃₇ClN₄O₄S

MW 621.19

InChIKey PEEGNLVWOTZLNY-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.89

logP 6.1406

PSA 98.41

MR 183.851

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.19691

PM7_Total_Energy_ev -6922.57355

PM7_Electronic_Energy_ev -74396.34509

PM7_Dipole_Debye 6.3404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.805

PM7_LUMO_Energy_ev -0.164

PM7_COSMO_Area_square_ang 555.13

PM7_COSMO_Volue_cubic_ang 737.4

PM7_Electron_Affinity_ev 0.164

PM7_Ionization_Energy_ev 8.805

PM7_Energy_Gap_ev 8.641

PM7_Global_Hardness_ev 4.3205

PM7_Global_Softness_ev 0.23145469274389538

PM7_Chemical_Potential_ev -4.4845

PM7_Electronigativity_ev 4.4845

PM7_Back_Donation_Energy_ev -1.080125

PM7_Electrophilicity_ev 2.32736260270802

OPENEYE_Name (5~{R})-5-benzyl-3-[(2~{R})-2-(3-chlorophenyl)-4-[(1~{R})-1-methylsulfonylspiro[indoline-3,4'-piperidine]-1'-yl]butyl]imidazolidine-2,4-dione

SMILES c1ccc(cc1)CC2C(=O)N(C(=O)N2)CC(c3cccc(c3)Cl)CCN4CCC5(c6ccccc6N(C5)S(=O)(=O)C)CC4

Canonical_SMILES Clc1cccc(c1)[C@H](CN1C(=O)N[C@@H](C1=O)Cc1ccccc1)CCN1CC[C@]2(CC1)CN(c1c2cccc1)S(=O)(=O)C

InChI 1/C33H37ClN4O4S/c1-43(41,42)38-23-33(28-12-5-6-13-30(28)38)15-18-36(19-16-33)17-14-26(25-10-7-11-27(34)21-25)22-37-31(39)29(35-32(37)40)20-24-8-3-2-4-9-24/h2-13,21,26,29H,14-20,22-23H2,1H3,(H,35,40)/f/h35H

InChI_3D 1S/C33H37ClN4O4S/c1-43(41,42)38-23-33(28-12-5-6-13-30(28)38)15-18-36(19-16-33)17-14-26(25-10-7-11-27(34)21-25)22-37-31(39)29(35-32(37)40)20-24-8-3-2-4-9-24/h2-13,21,26,29H,14-20,22-23H2,1H3,(H,35,40)/t26-,29+/m0/s1

AuxInfo 1/1/N:28,1,3,4,2,5,6,8,9,10,12,7,11,30,21,22,31,23,24,29,13,32,25,15,16,33,18,14,26,17,19,20,27,43,34,37,36,35,38,39,40,41,42/E:(3,4)(8,9)(15,16)(18,19)(41,42)/F:m/E:m/CRV:43.6/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;d6;s5;s6;;d7;d8s9;s10d13;d11s14;d12s13;;;;;s21;s22;;s19;s14s21s22s25;;s15s26;;s30;;s16s30s32;s20s26;s17s25;s19s20s32;s23s24s31;d19;d20;;;s28s35d40d41;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;/rC:-4.6566,-.9816,0;7.7573,-5.1356,0;-4.5543,.0132,0;-3.8496,-1.5723,0;8.0652,-6.087,0;-.9678,-2.8233,0;6.7794,-4.9266,0;-3.6357,.4215,0;-2.931,-1.164,0;-.1555,-2.2399,0;7.3953,-6.8294,0;-.8653,-3.8232,0;.8606,-3.6463,0;6.1094,-5.669,0;-2.8195,-.165,0;.7582,-2.6464,0;6.4173,-6.6204,0;.0494,-4.2398,0;;1.3131,.9519,0;4.1148,-5.7712,0;5.5172,-4.7547,0;3.5279,-4.9615,0;4.9303,-3.9451,0;4.7993,-6.6185,0;-.3065,.9519,0;5.1094,-5.6678,0;5.6054,-9.2072,0;-1.9057,.2411,0;2.762,-2.4291,0;3.3488,-3.2388,0;1.5883,-.8097,0;2.1751,-1.6194,0;.5007,1.5426,0;5.6077,-7.2072,0;1.0014,0,0;3.9357,-4.0484,0;-.5889,-.8082,0;2.2646,1.2597,0;6.6065,-8.2084,0;4.6065,-8.2061,0;5.6065,-8.2072,0;.1514,-5.2346,0;-5.1135,-1.1847,0;8.0923,-4.7644,0;-4.959,.3067,0;-3.9029,-2.0694,0;8.5542,-6.1915,0;-1.4237,-2.618,0;6.6254,-4.4509,0;-3.5846,.9188,0;-2.5276,-1.4593,0;-.2065,-1.7425,0;7.5492,-7.3051,0;-1.2714,-4.1149,0;1.3175,-3.8496,0;3.6651,-5.9899,0;4.252,-6.252,0;5.9314,-5.0348,0;5.8649,-4.3955,0;3.1137,-4.6815,0;3.1802,-5.3208,0;5.38,-3.7264,0;4.7931,-3.4643,0;4.3428,-6.4146,0;4.5488,-7.0512,0;-.5571,1.3846,0;5.1054,-9.2067,0;6.1054,-9.2078,0;5.6048,-9.7072,0;-2.1087,.698,0;-1.7026,-.2158,0;3.1668,-2.1356,0;2.3571,-2.7225,0;2.944,-3.5322,0;3.7537,-2.9453,0;1.9931,-.5163,0;1.1834,-1.1031,0;2.58,-1.3259,0;.4999,2.0426,0;

Duplicates CHEMBL103606_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103606_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103606_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103606_s0_p0_t0.sdf

Formula	C₃₃H₃₇ClN₄O₄S
MW	621.19
InChIKey	PEEGNLVWOTZLNY-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.89
logP	6.1406
PSA	98.41
MR	183.851
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.19691
PM7_Total_Energy_ev	-6922.57355
PM7_Electronic_Energy_ev	-74396.34509
PM7_Dipole_Debye	6.3404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.805
PM7_LUMO_Energy_ev	-0.164
PM7_COSMO_Area_square_ang	555.13
PM7_COSMO_Volue_cubic_ang	737.4
PM7_Electron_Affinity_ev	0.164
PM7_Ionization_Energy_ev	8.805
PM7_Energy_Gap_ev	8.641
PM7_Global_Hardness_ev	4.3205
PM7_Global_Softness_ev	0.23145469274389538
PM7_Chemical_Potential_ev	-4.4845
PM7_Electronigativity_ev	4.4845
PM7_Back_Donation_Energy_ev	-1.080125
PM7_Electrophilicity_ev	2.32736260270802
OPENEYE_Name	(5~{R})-5-benzyl-3-[(2~{R})-2-(3-chlorophenyl)-4-[(1~{R})-1-methylsulfonylspiro[indoline-3,4'-piperidine]-1'-yl]butyl]imidazolidine-2,4-dione
SMILES	c1ccc(cc1)CC2C(=O)N(C(=O)N2)CC(c3cccc(c3)Cl)CCN4CCC5(c6ccccc6N(C5)S(=O)(=O)C)CC4
Canonical_SMILES	Clc1cccc(c1)[C@H](CN1C(=O)N[C@@H](C1=O)Cc1ccccc1)CCN1CC[C@]2(CC1)CN(c1c2cccc1)S(=O)(=O)C
InChI	1/C33H37ClN4O4S/c1-43(41,42)38-23-33(28-12-5-6-13-30(28)38)15-18-36(19-16-33)17-14-26(25-10-7-11-27(34)21-25)22-37-31(39)29(35-32(37)40)20-24-8-3-2-4-9-24/h2-13,21,26,29H,14-20,22-23H2,1H3,(H,35,40)/f/h35H
InChI_3D	1S/C33H37ClN4O4S/c1-43(41,42)38-23-33(28-12-5-6-13-30(28)38)15-18-36(19-16-33)17-14-26(25-10-7-11-27(34)21-25)22-37-31(39)29(35-32(37)40)20-24-8-3-2-4-9-24/h2-13,21,26,29H,14-20,22-23H2,1H3,(H,35,40)/t26-,29+/m0/s1
AuxInfo	1/1/N:28,1,3,4,2,5,6,8,9,10,12,7,11,30,21,22,31,23,24,29,13,32,25,15,16,33,18,14,26,17,19,20,27,43,34,37,36,35,38,39,40,41,42/E:(3,4)(8,9)(15,16)(18,19)(41,42)/F:m/E:m/CRV:43.6/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s3;d4;d6;s5;s6;;d7;d8s9;s10d13;d11s14;d12s13;;;;;s21;s22;;s19;s14s21s22s25;;s15s26;;s30;;s16s30s32;s20s26;s17s25;s19s20s32;s23s24s31;d19;d20;;;s28s35d40d41;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;/rC:-4.6566,-.9816,0;7.7573,-5.1356,0;-4.5543,.0132,0;-3.8496,-1.5723,0;8.0652,-6.087,0;-.9678,-2.8233,0;6.7794,-4.9266,0;-3.6357,.4215,0;-2.931,-1.164,0;-.1555,-2.2399,0;7.3953,-6.8294,0;-.8653,-3.8232,0;.8606,-3.6463,0;6.1094,-5.669,0;-2.8195,-.165,0;.7582,-2.6464,0;6.4173,-6.6204,0;.0494,-4.2398,0;;1.3131,.9519,0;4.1148,-5.7712,0;5.5172,-4.7547,0;3.5279,-4.9615,0;4.9303,-3.9451,0;4.7993,-6.6185,0;-.3065,.9519,0;5.1094,-5.6678,0;5.6054,-9.2072,0;-1.9057,.2411,0;2.762,-2.4291,0;3.3488,-3.2388,0;1.5883,-.8097,0;2.1751,-1.6194,0;.5007,1.5426,0;5.6077,-7.2072,0;1.0014,0,0;3.9357,-4.0484,0;-.5889,-.8082,0;2.2646,1.2597,0;6.6065,-8.2084,0;4.6065,-8.2061,0;5.6065,-8.2072,0;.1514,-5.2346,0;-5.1135,-1.1847,0;8.0923,-4.7644,0;-4.959,.3067,0;-3.9029,-2.0694,0;8.5542,-6.1915,0;-1.4237,-2.618,0;6.6254,-4.4509,0;-3.5846,.9188,0;-2.5276,-1.4593,0;-.2065,-1.7425,0;7.5492,-7.3051,0;-1.2714,-4.1149,0;1.3175,-3.8496,0;3.6651,-5.9899,0;4.252,-6.252,0;5.9314,-5.0348,0;5.8649,-4.3955,0;3.1137,-4.6815,0;3.1802,-5.3208,0;5.38,-3.7264,0;4.7931,-3.4643,0;4.3428,-6.4146,0;4.5488,-7.0512,0;-.5571,1.3846,0;5.1054,-9.2067,0;6.1054,-9.2078,0;5.6048,-9.7072,0;-2.1087,.698,0;-1.7026,-.2158,0;3.1668,-2.1356,0;2.3571,-2.7225,0;2.944,-3.5322,0;3.7537,-2.9453,0;1.9931,-.5163,0;1.1834,-1.1031,0;2.58,-1.3259,0;.4999,2.0426,0;
Duplicates	CHEMBL103606_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103606_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103606_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103606_s0_p0_t0.sdf