CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197138_s0 (2539990)

Formula C₁₇H₁₉N₅O₃S

MW 373.43

InChIKey JWQVOIJZGMODKK-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.04

logP 2.4649

PSA 126.66

MR 99.4706

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.13994

PM7_Total_Energy_ev -4336.44526

PM7_Electronic_Energy_ev -33312.56106

PM7_Dipole_Debye 3.61384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.363

PM7_LUMO_Energy_ev -1.138

PM7_COSMO_Area_square_ang 372.1

PM7_COSMO_Volue_cubic_ang 415.46

PM7_Electron_Affinity_ev 1.138

PM7_Ionization_Energy_ev 9.363

PM7_Energy_Gap_ev 8.225

PM7_Global_Hardness_ev 4.1125

PM7_Global_Softness_ev 0.24316109422492402

PM7_Chemical_Potential_ev -5.2505

PM7_Electronigativity_ev 5.2505

PM7_Back_Donation_Energy_ev -1.028125

PM7_Electrophilicity_ev 3.351702158054711

OPENEYE_Name 4-[(3~{a}~{R},6~{a}~{R})-2,2-dioxo-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-c]pyrrol-5-yl]-6-phenyl-pyrimidine-2-carbohydrazide

SMILES c1ccc(cc1)c2cc(nc(n2)C(=O)NN)N3CC4CS(=O)(=O)CC4C3

Canonical_SMILES NNC(=O)c1nc(cc(n1)c1ccccc1)N1C[C@H]2[C@H](C1)CS(=O)(=O)C2

InChI 1/C17H19N5O3S/c18-21-17(23)16-19-14(11-4-2-1-3-5-11)6-15(20-16)22-7-12-9-26(24,25)10-13(12)8-22/h1-6,12-13H,7-10,18H2,(H,21,23)/f/h21H

InChI_3D 1S/C17H19N5O3S/c18-21-17(23)16-19-14(11-4-2-1-3-5-11)6-15(20-16)22-7-12-9-26(24,25)10-13(12)8-22/h1-6,12-13H,7-10,18H2,(H,21,23)/t12-,13-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,12,13,14,15,7,16,17,8,9,10,11,21,18,19,22,20,23,24,25,26/E:(2,3)(4,5)(7,8)(9,10)(12,13)(24,25)/F:m/E:m/CRV:26.6/rA:45cCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;s6;;s10;;;;;s12s14;s13s15s16;s8d10;d9s10;s9s12s13;;s11s21;d11;;;s14s15d24d25;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s21;s21;s22;/rC:-4.0164,-3.4603,0;-4.5174,-2.5949,0;-3.0163,-3.465,0;-4.0133,-1.7252,0;-2.5122,-2.5953,0;-1.5016,-.8605,0;-3.0082,-1.721,0;-2.5067,-.8559,0;-1,.0046,0;-2.4987,.8789,0;-2.9922,1.7487,0;.5916,.8063,0;.5842,-.8118,0;2.4996,.8041,0;2.4913,-.8227,0;1.5413,.4928,0;1.5367,-.5072,0;-3.0102,.0139,0;-1.4936,.8743,0;;-4.4856,2.6259,0;-3.9921,1.7562,0;-2.4857,2.6109,0;3.8331,.6532,0;3.8263,-.6851,0;3.0866,-.0122,0;-4.2671,-3.8929,0;-5.0174,-2.5948,0;-2.7677,-3.8988,0;-4.2638,-1.2925,0;-2.0122,-2.5976,0;-1.253,-1.2943,0;.1598,1.0583,0;.7971,1.2621,0;.7855,-1.2695,0;.15,-1.0598,0;2.297,1.2612,0;2.9334,1.0527,0;2.923,-1.0749,0;2.2856,-1.2784,0;1.9451,.198,0;1.1336,-.2114,0;-4.9856,2.6297,0;-4.2324,3.0571,0;-4.2454,1.3251,0;

Duplicates CHEMBL5197138_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197138_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197138_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197138_s0.sdf

Formula	C₁₇H₁₉N₅O₃S
MW	373.43
InChIKey	JWQVOIJZGMODKK-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.04
logP	2.4649
PSA	126.66
MR	99.4706
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.13994
PM7_Total_Energy_ev	-4336.44526
PM7_Electronic_Energy_ev	-33312.56106
PM7_Dipole_Debye	3.61384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.363
PM7_LUMO_Energy_ev	-1.138
PM7_COSMO_Area_square_ang	372.1
PM7_COSMO_Volue_cubic_ang	415.46
PM7_Electron_Affinity_ev	1.138
PM7_Ionization_Energy_ev	9.363
PM7_Energy_Gap_ev	8.225
PM7_Global_Hardness_ev	4.1125
PM7_Global_Softness_ev	0.24316109422492402
PM7_Chemical_Potential_ev	-5.2505
PM7_Electronigativity_ev	5.2505
PM7_Back_Donation_Energy_ev	-1.028125
PM7_Electrophilicity_ev	3.351702158054711
OPENEYE_Name	4-[(3~{a}~{R},6~{a}~{R})-2,2-dioxo-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-c]pyrrol-5-yl]-6-phenyl-pyrimidine-2-carbohydrazide
SMILES	c1ccc(cc1)c2cc(nc(n2)C(=O)NN)N3CC4CS(=O)(=O)CC4C3
Canonical_SMILES	NNC(=O)c1nc(cc(n1)c1ccccc1)N1C[C@H]2[C@H](C1)CS(=O)(=O)C2
InChI	1/C17H19N5O3S/c18-21-17(23)16-19-14(11-4-2-1-3-5-11)6-15(20-16)22-7-12-9-26(24,25)10-13(12)8-22/h1-6,12-13H,7-10,18H2,(H,21,23)/f/h21H
InChI_3D	1S/C17H19N5O3S/c18-21-17(23)16-19-14(11-4-2-1-3-5-11)6-15(20-16)22-7-12-9-26(24,25)10-13(12)8-22/h1-6,12-13H,7-10,18H2,(H,21,23)/t12-,13-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,12,13,14,15,7,16,17,8,9,10,11,21,18,19,22,20,23,24,25,26/E:(2,3)(4,5)(7,8)(9,10)(12,13)(24,25)/F:m/E:m/CRV:26.6/rA:45cCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;s6;;s10;;;;;s12s14;s13s15s16;s8d10;d9s10;s9s12s13;;s11s21;d11;;;s14s15d24d25;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s21;s21;s22;/rC:-4.0164,-3.4603,0;-4.5174,-2.5949,0;-3.0163,-3.465,0;-4.0133,-1.7252,0;-2.5122,-2.5953,0;-1.5016,-.8605,0;-3.0082,-1.721,0;-2.5067,-.8559,0;-1,.0046,0;-2.4987,.8789,0;-2.9922,1.7487,0;.5916,.8063,0;.5842,-.8118,0;2.4996,.8041,0;2.4913,-.8227,0;1.5413,.4928,0;1.5367,-.5072,0;-3.0102,.0139,0;-1.4936,.8743,0;;-4.4856,2.6259,0;-3.9921,1.7562,0;-2.4857,2.6109,0;3.8331,.6532,0;3.8263,-.6851,0;3.0866,-.0122,0;-4.2671,-3.8929,0;-5.0174,-2.5948,0;-2.7677,-3.8988,0;-4.2638,-1.2925,0;-2.0122,-2.5976,0;-1.253,-1.2943,0;.1598,1.0583,0;.7971,1.2621,0;.7855,-1.2695,0;.15,-1.0598,0;2.297,1.2612,0;2.9334,1.0527,0;2.923,-1.0749,0;2.2856,-1.2784,0;1.9451,.198,0;1.1336,-.2114,0;-4.9856,2.6297,0;-4.2324,3.0571,0;-4.2454,1.3251,0;
Duplicates	CHEMBL5197138_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197138_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197138_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197138_s0.sdf