CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193672 (2536190)

Formula C₂₄H₂₆N₄O₅S

MW 482.55

InChIKey VWZAAFMUYDNGED-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 3.6968

PSA 129.84

MR 131.471

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.40958

PM7_Total_Energy_ev -5695.57004

PM7_Electronic_Energy_ev -52596.24067

PM7_Dipole_Debye 2.52299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.676

PM7_LUMO_Energy_ev -0.674

PM7_COSMO_Area_square_ang 447.82

PM7_COSMO_Volue_cubic_ang 541.87

PM7_Electron_Affinity_ev 0.674

PM7_Ionization_Energy_ev 8.676

PM7_Energy_Gap_ev 8.002

PM7_Global_Hardness_ev 4.001

PM7_Global_Softness_ev 0.24993751562109473

PM7_Chemical_Potential_ev -4.675

PM7_Electronigativity_ev 4.675

PM7_Back_Donation_Energy_ev -1.00025

PM7_Electrophilicity_ev 2.731270307423144

OPENEYE_Name (4~{S})-~{N}-(1~{H}-indazol-4-yl)-3-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carboxamide

SMILES c1cc2c(cn[nH]2)c(c1)NC(=O)C3CS(=O)(=O)CN3C(=O)C4(CCCC4)c5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)C1(CCCC1)C(=O)N1CS(=O)(=O)C[C@@H]1C(=O)Nc1cccc2c1cn[nH]2

InChI 1/C24H26N4O5S/c1-33-17-9-7-16(8-10-17)24(11-2-3-12-24)23(30)28-15-34(31,32)14-21(28)22(29)26-19-5-4-6-20-18(19)13-25-27-20/h4-10,13,21H,2-3,11-12,14-15H2,1H3,(H,25,27)(H,26,29)/f/h26-27H

InChI_3D 1S/C24H26N4O5S/c1-33-17-9-7-16(8-10-17)24(11-2-3-12-24)23(30)28-15-34(31,32)14-21(28)22(29)26-19-5-4-6-20-18(19)13-25-27-20/h4-10,13,21H,2-3,11-12,14-15H2,1H3,(H,25,27)(H,26,29)/t21-/m1/s1

AuxInfo 1/1/N:24,16,17,1,5,4,2,3,6,7,18,19,8,20,21,10,13,9,12,11,22,15,14,23,25,28,26,27,30,29,31,32,33,34/E:(2,3)(7,8)(9,10)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s8;s2d3;s4d9;d5s9;s6d7;;;;s16;s16;s17;;;s15s20;s10s14s18s19;;d8;s11s25;s14s21s22;s12s15;d14;d15;;;s13s24;s20s21d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s26;s28;/rC:0,1.0058,0;-2.5158,.016,0;-4.2408,.2023,0;.868,1.5137,0;;-2.4079,1.0154,0;-4.1328,1.2017,0;2.6938,-.3126,0;1.736,-.0013,0;-3.4317,-.3855,0;1.736,1.0058,0;.868,-.4979,0;-3.2158,1.6133,0;-1.8696,-2.1268,0;.0007,-2.7474,0;-5.0993,-2.7788,0;-4.4325,-3.5262,0;-4.5967,-1.9127,0;-3.5138,-3.12,0;.2058,-4.7261,0;-1.405,-4.5573,0;.0001,-3.7474,0;-3.6196,-2.1254,0;-3.9158,3.1976,0;3.2858,.5022,0;2.6938,1.3168,0;-.9958,-3.6431,0;.867,-2.2479,0;-1.3688,-1.2612,0;-.865,-2.2469,0;-.0688,-6.037,0;-1.4009,-5.8995,0;-3.1085,2.6075,0;-.6586,-5.2294,0;-.4337,1.2545,0;-2.1125,-.2796,0;-4.6978,-.0004,0;.868,2.0137,0;-.4327,-.2506,0;-1.9499,1.2161,0;-4.5374,1.4955,0;2.8483,-.7881,0;-5.4353,-3.1491,0;-5.503,-2.4837,0;-4.1839,-3.96,0;-4.8381,-3.8185,0;-5.0528,-1.7079,0;-4.4403,-1.4378,0;-3.0247,-3.0161,0;-3.3599,-3.5957,0;.6814,-4.5717,0;.4099,-5.1825,0;-1.6992,-4.9616,0;-1.8377,-4.3067,0;.4975,-3.6959,0;-3.6208,3.6013,0;-4.2109,2.794,0;-4.3195,3.4927,0;2.8483,1.7923,0;1.2999,-2.4981,0;

Duplicates CHEMBL5193672

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193672.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193672.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193672.sdf

Formula	C₂₄H₂₆N₄O₅S
MW	482.55
InChIKey	VWZAAFMUYDNGED-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	3.6968
PSA	129.84
MR	131.471
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.40958
PM7_Total_Energy_ev	-5695.57004
PM7_Electronic_Energy_ev	-52596.24067
PM7_Dipole_Debye	2.52299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.676
PM7_LUMO_Energy_ev	-0.674
PM7_COSMO_Area_square_ang	447.82
PM7_COSMO_Volue_cubic_ang	541.87
PM7_Electron_Affinity_ev	0.674
PM7_Ionization_Energy_ev	8.676
PM7_Energy_Gap_ev	8.002
PM7_Global_Hardness_ev	4.001
PM7_Global_Softness_ev	0.24993751562109473
PM7_Chemical_Potential_ev	-4.675
PM7_Electronigativity_ev	4.675
PM7_Back_Donation_Energy_ev	-1.00025
PM7_Electrophilicity_ev	2.731270307423144
OPENEYE_Name	(4~{S})-~{N}-(1~{H}-indazol-4-yl)-3-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-1,1-dioxo-1,3-thiazolidine-4-carboxamide
SMILES	c1cc2c(cn[nH]2)c(c1)NC(=O)C3CS(=O)(=O)CN3C(=O)C4(CCCC4)c5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)C1(CCCC1)C(=O)N1CS(=O)(=O)C[C@@H]1C(=O)Nc1cccc2c1cn[nH]2
InChI	1/C24H26N4O5S/c1-33-17-9-7-16(8-10-17)24(11-2-3-12-24)23(30)28-15-34(31,32)14-21(28)22(29)26-19-5-4-6-20-18(19)13-25-27-20/h4-10,13,21H,2-3,11-12,14-15H2,1H3,(H,25,27)(H,26,29)/f/h26-27H
InChI_3D	1S/C24H26N4O5S/c1-33-17-9-7-16(8-10-17)24(11-2-3-12-24)23(30)28-15-34(31,32)14-21(28)22(29)26-19-5-4-6-20-18(19)13-25-27-20/h4-10,13,21H,2-3,11-12,14-15H2,1H3,(H,25,27)(H,26,29)/t21-/m1/s1
AuxInfo	1/1/N:24,16,17,1,5,4,2,3,6,7,18,19,8,20,21,10,13,9,12,11,22,15,14,23,25,28,26,27,30,29,31,32,33,34/E:(2,3)(7,8)(9,10)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s8;s2d3;s4d9;d5s9;s6d7;;;;s16;s16;s17;;;s15s20;s10s14s18s19;;d8;s11s25;s14s21s22;s12s15;d14;d15;;;s13s24;s20s21d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s26;s28;/rC:0,1.0058,0;-2.5158,.016,0;-4.2408,.2023,0;.868,1.5137,0;;-2.4079,1.0154,0;-4.1328,1.2017,0;2.6938,-.3126,0;1.736,-.0013,0;-3.4317,-.3855,0;1.736,1.0058,0;.868,-.4979,0;-3.2158,1.6133,0;-1.8696,-2.1268,0;.0007,-2.7474,0;-5.0993,-2.7788,0;-4.4325,-3.5262,0;-4.5967,-1.9127,0;-3.5138,-3.12,0;.2058,-4.7261,0;-1.405,-4.5573,0;.0001,-3.7474,0;-3.6196,-2.1254,0;-3.9158,3.1976,0;3.2858,.5022,0;2.6938,1.3168,0;-.9958,-3.6431,0;.867,-2.2479,0;-1.3688,-1.2612,0;-.865,-2.2469,0;-.0688,-6.037,0;-1.4009,-5.8995,0;-3.1085,2.6075,0;-.6586,-5.2294,0;-.4337,1.2545,0;-2.1125,-.2796,0;-4.6978,-.0004,0;.868,2.0137,0;-.4327,-.2506,0;-1.9499,1.2161,0;-4.5374,1.4955,0;2.8483,-.7881,0;-5.4353,-3.1491,0;-5.503,-2.4837,0;-4.1839,-3.96,0;-4.8381,-3.8185,0;-5.0528,-1.7079,0;-4.4403,-1.4378,0;-3.0247,-3.0161,0;-3.3599,-3.5957,0;.6814,-4.5717,0;.4099,-5.1825,0;-1.6992,-4.9616,0;-1.8377,-4.3067,0;.4975,-3.6959,0;-3.6208,3.6013,0;-4.2109,2.794,0;-4.3195,3.4927,0;2.8483,1.7923,0;1.2999,-2.4981,0;
Duplicates	CHEMBL5193672
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193672.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193672.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193672.sdf