CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197829 (2540728)

Formula C₂₀H₁₉N₅O

MW 345.4

InChIKey BLACMVPAGDLYGV-LQFNOIFHNA-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 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 3.9845

PSA 84.14

MR 102.846

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.40212

PM7_Total_Energy_ev -3937.65783

PM7_Electronic_Energy_ev -31267.53799

PM7_Dipole_Debye 6.39975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.054

PM7_LUMO_Energy_ev -0.946

PM7_COSMO_Area_square_ang 367.81

PM7_COSMO_Volue_cubic_ang 411.89

PM7_Electron_Affinity_ev 0.946

PM7_Ionization_Energy_ev 9.054

PM7_Energy_Gap_ev 8.108

PM7_Global_Hardness_ev 4.054

PM7_Global_Softness_ev 0.246669955599408

PM7_Chemical_Potential_ev -5

PM7_Electronigativity_ev 5

PM7_Back_Donation_Energy_ev -1.0135

PM7_Electrophilicity_ev 3.0833744449925997

OPENEYE_Name 4-[(1~{S})-1-methylisoindolin-2-yl]-6-phenyl-pyrimidine-2-carbohydrazide

SMILES c1ccc(cc1)c2cc(nc(n2)C(=O)NN)N3Cc4ccccc4C3C

Canonical_SMILES NNC(=O)c1nc(cc(n1)N1Cc2c([C@@H]1C)cccc2)c1ccccc1

InChI 1/C20H19N5O/c1-13-16-10-6-5-9-15(16)12-25(13)18-11-17(14-7-3-2-4-8-14)22-19(23-18)20(26)24-21/h2-11,13H,12,21H2,1H3,(H,24,26)/f/h24H

InChI_3D 1S/C20H19N5O/c1-13-16-10-6-5-9-15(16)12-25(13)18-11-17(14-7-3-2-4-8-14)22-19(23-18)20(26)24-21/h2-11,13H,12,21H2,1H3,(H,24,26)/t13-/m0/s1

AuxInfo 1/1/N:20,1,2,3,4,5,6,7,8,9,10,18,19,11,12,13,14,15,16,17,24,21,22,25,23,26/E:(3,4)(7,8)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d6s7;d8;d9s12;d10s11;s10;;s16;s12;s13;s19;s14d16;d15s16;s15s18s19;;s17s24;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s20;s20;s20;s24;s24;s25;/rC:7.286,2.9755,0;7.791,2.1123,0;6.2859,2.9754,0;;0,-1.0058,0;7.291,1.2403,0;5.7859,2.1034,0;.868,.5079,0;.868,-1.5037,0;4.7833,.3639,0;6.2859,1.2314,0;1.736,0,0;1.736,-1.0071,0;5.7884,.3639,0;4.2858,-.5035,0;5.7886,-1.3709,0;6.2861,-2.2383,0;2.6938,.311,0;2.6938,-1.3184,0;3.5598,-1.8184,0;6.296,-.5034,0;4.7835,-1.3709,0;3.2858,-.5036,0;7.7885,-1.3765,0;7.2861,-2.2411,0;5.7836,-3.1029,0;7.5347,3.4092,0;8.291,2.1145,0;6.0353,3.408,0;-.4337,.2487,0;-.4327,-1.2564,0;7.5435,.8088,0;5.2859,2.1034,0;.868,1.0079,0;.8677,-2.0037,0;4.5327,.7965,0;2.4905,.7678,0;3.1268,.561,0;2.4904,-1.7752,0;3.8098,-1.3854,0;3.9928,-2.0684,0;3.3098,-2.2514,0;8.2885,-1.3779,0;7.5398,-.9428,0;7.5349,-2.6748,0;

Duplicates CHEMBL5197829

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197829.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197829.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197829.sdf

Formula	C₂₀H₁₉N₅O
MW	345.4
InChIKey	BLACMVPAGDLYGV-LQFNOIFHNA-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	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	3.9845
PSA	84.14
MR	102.846
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.40212
PM7_Total_Energy_ev	-3937.65783
PM7_Electronic_Energy_ev	-31267.53799
PM7_Dipole_Debye	6.39975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.054
PM7_LUMO_Energy_ev	-0.946
PM7_COSMO_Area_square_ang	367.81
PM7_COSMO_Volue_cubic_ang	411.89
PM7_Electron_Affinity_ev	0.946
PM7_Ionization_Energy_ev	9.054
PM7_Energy_Gap_ev	8.108
PM7_Global_Hardness_ev	4.054
PM7_Global_Softness_ev	0.246669955599408
PM7_Chemical_Potential_ev	-5
PM7_Electronigativity_ev	5
PM7_Back_Donation_Energy_ev	-1.0135
PM7_Electrophilicity_ev	3.0833744449925997
OPENEYE_Name	4-[(1~{S})-1-methylisoindolin-2-yl]-6-phenyl-pyrimidine-2-carbohydrazide
SMILES	c1ccc(cc1)c2cc(nc(n2)C(=O)NN)N3Cc4ccccc4C3C
Canonical_SMILES	NNC(=O)c1nc(cc(n1)N1Cc2c([C@@H]1C)cccc2)c1ccccc1
InChI	1/C20H19N5O/c1-13-16-10-6-5-9-15(16)12-25(13)18-11-17(14-7-3-2-4-8-14)22-19(23-18)20(26)24-21/h2-11,13H,12,21H2,1H3,(H,24,26)/f/h24H
InChI_3D	1S/C20H19N5O/c1-13-16-10-6-5-9-15(16)12-25(13)18-11-17(14-7-3-2-4-8-14)22-19(23-18)20(26)24-21/h2-11,13H,12,21H2,1H3,(H,24,26)/t13-/m0/s1
AuxInfo	1/1/N:20,1,2,3,4,5,6,7,8,9,10,18,19,11,12,13,14,15,16,17,24,21,22,25,23,26/E:(3,4)(7,8)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;d6s7;d8;d9s12;d10s11;s10;;s16;s12;s13;s19;s14d16;d15s16;s15s18s19;;s17s24;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s20;s20;s20;s24;s24;s25;/rC:7.286,2.9755,0;7.791,2.1123,0;6.2859,2.9754,0;;0,-1.0058,0;7.291,1.2403,0;5.7859,2.1034,0;.868,.5079,0;.868,-1.5037,0;4.7833,.3639,0;6.2859,1.2314,0;1.736,0,0;1.736,-1.0071,0;5.7884,.3639,0;4.2858,-.5035,0;5.7886,-1.3709,0;6.2861,-2.2383,0;2.6938,.311,0;2.6938,-1.3184,0;3.5598,-1.8184,0;6.296,-.5034,0;4.7835,-1.3709,0;3.2858,-.5036,0;7.7885,-1.3765,0;7.2861,-2.2411,0;5.7836,-3.1029,0;7.5347,3.4092,0;8.291,2.1145,0;6.0353,3.408,0;-.4337,.2487,0;-.4327,-1.2564,0;7.5435,.8088,0;5.2859,2.1034,0;.868,1.0079,0;.8677,-2.0037,0;4.5327,.7965,0;2.4905,.7678,0;3.1268,.561,0;2.4904,-1.7752,0;3.8098,-1.3854,0;3.9928,-2.0684,0;3.3098,-2.2514,0;8.2885,-1.3779,0;7.5398,-.9428,0;7.5349,-2.6748,0;
Duplicates	CHEMBL5197829
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197829.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197829.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197829.sdf