CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195197_p0 (2537883)

Formula C₂₂H₂₄N₄O₂S

MW 408.52

InChIKey JKFZPQBZLSCVGT-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 4.2336

PSA 111.65

MR 124.745

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.59993

PM7_Total_Energy_ev -4538.36677

PM7_Electronic_Energy_ev -36847.44432

PM7_Dipole_Debye 1.63101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.675

PM7_LUMO_Energy_ev -1.111

PM7_COSMO_Area_square_ang 418.33

PM7_COSMO_Volue_cubic_ang 477.49

PM7_Electron_Affinity_ev 1.111

PM7_Ionization_Energy_ev 8.675

PM7_Energy_Gap_ev 7.564

PM7_Global_Hardness_ev 3.782

PM7_Global_Softness_ev 0.26441036488630354

PM7_Chemical_Potential_ev -4.893

PM7_Electronigativity_ev 4.893

PM7_Back_Donation_Energy_ev -0.9455

PM7_Electrophilicity_ev 3.1651836329984135

OPENEYE_Name (2~{E},5~{Z})-2-[(4-~{tert}-butylphenyl)methylimino]-5-(8-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-4-ylidene)thiazolidin-4-one

SMILES c1cc(ccc1CN=C2NC(=O)C(=C3c4cc[nH]c4C(=O)NCC3)S2)C(C)(C)C

Canonical_SMILES O=C1N/C(=NCc2ccc(cc2)C(C)(C)C)/S/C/1=C1/CCNC(=O)c2c1cc[nH]2

InChI 1/C22H24N4O2S/c1-22(2,3)14-6-4-13(5-7-14)12-25-21-26-20(28)18(29-21)16-9-11-24-19(27)17-15(16)8-10-23-17/h4-8,10,23H,9,11-12H2,1-3H3,(H,24,27)(H,25,26,28)/f/h24,26H

InChI_3D 1S/C22H24N4O2S/c1-22(2,3)14-6-4-13(5-7-14)12-25-21-26-20(28)18(29-21)16-9-11-24-19(27)17-15(16)8-10-23-17/h4-8,10,23H,9,11-12H2,1-3H3,(H,24,27)(H,25,26,28)/b18-16-

AuxInfo 1/1/N:18,19,20,1,2,3,4,5,16,6,17,21,8,9,7,11,10,13,12,14,15,22,24,25,23,26,27,28,29/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;s7;s10;w11;s13;;s11;s16;;;;s8;s9s18s19s20;w15s21;s6s10;s12s17;s14s15;d12;d14;s13s15;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;s26;/rC:1.87,6.4406,0;3.5711,6.7818,0;1.6723,7.4262,0;3.3734,7.7674,0;3.1582,.8139,0;3.7428,.0008,0;2.2003,.5077,0;2.8184,6.1234,0;2.423,8.0946,0;2.1989,-.4923,0;1.4123,1.1345,0;1.4131,-1.1217,0;1.6331,2.1098,0;.9716,2.8598,0;2.4609,3.5019,0;.4318,.9084,0;;1.2459,8.8784,0;3.2068,9.2717,0;2.0297,10.0555,0;3.015,5.1429,0;2.2264,9.075,0;3.2116,4.1625,0;3.15,-.8066,0;.434,-.9043,0;1.4834,3.7205,0;1.6395,-2.0957,0;-.0241,2.7667,0;2.5534,2.5017,0;1.495,6.1098,0;4.0446,6.6211,0;1.1981,7.5847,0;3.7498,8.0965,0;3.315,1.2887,0;4.2428,-.0017,0;-.0561,1.0176,0;.4302,1.4084,0;-.3907,-.3121,0;-.3918,.3106,0;1.3442,8.3881,0;1.1476,9.3686,0;.7557,8.7801,0;3.1085,9.7619,0;3.3052,8.7814,0;3.6971,9.37,0;1.5395,9.9572,0;2.52,10.1538,0;1.9314,10.5457,0;3.5052,5.2413,0;2.5248,5.0446,0;3.3021,-1.2829,0;.1231,-1.2959,0;1.2853,4.1796,0;

Duplicates CHEMBL5195197_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195197_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195197_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195197_p0.sdf

Formula	C₂₂H₂₄N₄O₂S
MW	408.52
InChIKey	JKFZPQBZLSCVGT-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	4.2336
PSA	111.65
MR	124.745
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.59993
PM7_Total_Energy_ev	-4538.36677
PM7_Electronic_Energy_ev	-36847.44432
PM7_Dipole_Debye	1.63101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.675
PM7_LUMO_Energy_ev	-1.111
PM7_COSMO_Area_square_ang	418.33
PM7_COSMO_Volue_cubic_ang	477.49
PM7_Electron_Affinity_ev	1.111
PM7_Ionization_Energy_ev	8.675
PM7_Energy_Gap_ev	7.564
PM7_Global_Hardness_ev	3.782
PM7_Global_Softness_ev	0.26441036488630354
PM7_Chemical_Potential_ev	-4.893
PM7_Electronigativity_ev	4.893
PM7_Back_Donation_Energy_ev	-0.9455
PM7_Electrophilicity_ev	3.1651836329984135
OPENEYE_Name	(2~{E},5~{Z})-2-[(4-~{tert}-butylphenyl)methylimino]-5-(8-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-4-ylidene)thiazolidin-4-one
SMILES	c1cc(ccc1CN=C2NC(=O)C(=C3c4cc[nH]c4C(=O)NCC3)S2)C(C)(C)C
Canonical_SMILES	O=C1N/C(=NCc2ccc(cc2)C(C)(C)C)/S/C/1=C1/CCNC(=O)c2c1cc[nH]2
InChI	1/C22H24N4O2S/c1-22(2,3)14-6-4-13(5-7-14)12-25-21-26-20(28)18(29-21)16-9-11-24-19(27)17-15(16)8-10-23-17/h4-8,10,23H,9,11-12H2,1-3H3,(H,24,27)(H,25,26,28)/f/h24,26H
InChI_3D	1S/C22H24N4O2S/c1-22(2,3)14-6-4-13(5-7-14)12-25-21-26-20(28)18(29-21)16-9-11-24-19(27)17-15(16)8-10-23-17/h4-8,10,23H,9,11-12H2,1-3H3,(H,24,27)(H,25,26,28)/b18-16-
AuxInfo	1/1/N:18,19,20,1,2,3,4,5,16,6,17,21,8,9,7,11,10,13,12,14,15,22,24,25,23,26,27,28,29/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;s7;s10;w11;s13;;s11;s16;;;;s8;s9s18s19s20;w15s21;s6s10;s12s17;s14s15;d12;d14;s13s15;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;s26;/rC:1.87,6.4406,0;3.5711,6.7818,0;1.6723,7.4262,0;3.3734,7.7674,0;3.1582,.8139,0;3.7428,.0008,0;2.2003,.5077,0;2.8184,6.1234,0;2.423,8.0946,0;2.1989,-.4923,0;1.4123,1.1345,0;1.4131,-1.1217,0;1.6331,2.1098,0;.9716,2.8598,0;2.4609,3.5019,0;.4318,.9084,0;;1.2459,8.8784,0;3.2068,9.2717,0;2.0297,10.0555,0;3.015,5.1429,0;2.2264,9.075,0;3.2116,4.1625,0;3.15,-.8066,0;.434,-.9043,0;1.4834,3.7205,0;1.6395,-2.0957,0;-.0241,2.7667,0;2.5534,2.5017,0;1.495,6.1098,0;4.0446,6.6211,0;1.1981,7.5847,0;3.7498,8.0965,0;3.315,1.2887,0;4.2428,-.0017,0;-.0561,1.0176,0;.4302,1.4084,0;-.3907,-.3121,0;-.3918,.3106,0;1.3442,8.3881,0;1.1476,9.3686,0;.7557,8.7801,0;3.1085,9.7619,0;3.3052,8.7814,0;3.6971,9.37,0;1.5395,9.9572,0;2.52,10.1538,0;1.9314,10.5457,0;3.5052,5.2413,0;2.5248,5.0446,0;3.3021,-1.2829,0;.1231,-1.2959,0;1.2853,4.1796,0;
Duplicates	CHEMBL5195197_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195197_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195197_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195197_p0.sdf