CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196086 (2538845)

Formula C₁₈H₁₆N₆O

MW 332.36

InChIKey ZLQYGSVCZUDDAK-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 2.8185

PSA 97.03

MR 95.8336

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.03968

PM7_Total_Energy_ev -3837.27756

PM7_Electronic_Energy_ev -28822.17877

PM7_Dipole_Debye 5.34404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.189

PM7_LUMO_Energy_ev -1.019

PM7_COSMO_Area_square_ang 352.61

PM7_COSMO_Volue_cubic_ang 383.55

PM7_Electron_Affinity_ev 1.019

PM7_Ionization_Energy_ev 9.189

PM7_Energy_Gap_ev 8.17

PM7_Global_Hardness_ev 4.085

PM7_Global_Softness_ev 0.24479804161566707

PM7_Chemical_Potential_ev -5.104

PM7_Electronigativity_ev 5.104

PM7_Back_Donation_Energy_ev -1.02125

PM7_Electrophilicity_ev 3.1885943696450427

OPENEYE_Name 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-phenyl-pyrimidine-2-carbohydrazide

SMILES c1ccc(cc1)c2cc(nc(n2)C(=O)NN)N3Cc4cccnc4C3

Canonical_SMILES NNC(=O)c1nc(cc(n1)c1ccccc1)N1Cc2c(C1)cccn2

InChI 1/C18H16N6O/c19-23-18(25)17-21-14(12-5-2-1-3-6-12)9-16(22-17)24-10-13-7-4-8-20-15(13)11-24/h1-9H,10-11,19H2,(H,23,25)/f/h23H

InChI_3D 1S/C18H16N6O/c19-23-18(25)17-21-14(12-5-2-1-3-6-12)9-16(22-17)24-10-13-7-4-8-20-15(13)11-24/h1-9H,10-11,19H2,(H,23,25)

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,17,18,10,11,12,13,14,15,16,23,19,20,21,24,22,25/E:(2,3)(5,6)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s7;d8s10;d11;s8;;s15;s11;s13;d9s13;s12d15;d14s15;s14s17s18;;s16s23;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s23;s23;s24;/rC:7.286,2.9755,0;7.791,2.1123,0;6.2859,2.9754,0;;7.291,1.2403,0;5.7859,2.1034,0;.868,.5079,0;4.7833,.3639,0;0,-1.0058,0;6.2859,1.2314,0;1.736,0,0;5.7884,.3639,0;1.736,-1.0071,0;4.2858,-.5035,0;5.7885,-1.3709,0;6.2861,-2.2383,0;2.6938,.311,0;2.6938,-1.3184,0;.868,-1.5037,0;6.296,-.5034,0;4.7835,-1.3709,0;3.2858,-.5036,0;7.7836,-3.1086,0;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;7.5435,.8088,0;5.2859,2.1034,0;.868,1.0079,0;4.5327,.7965,0;-.4327,-1.2564,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;8.2836,-3.11,0;7.5324,-3.5409,0;7.5373,-1.8088,0;

Duplicates CHEMBL5196086

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196086.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196086.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196086.sdf

Formula	C₁₈H₁₆N₆O
MW	332.36
InChIKey	ZLQYGSVCZUDDAK-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	2.8185
PSA	97.03
MR	95.8336
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.03968
PM7_Total_Energy_ev	-3837.27756
PM7_Electronic_Energy_ev	-28822.17877
PM7_Dipole_Debye	5.34404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.189
PM7_LUMO_Energy_ev	-1.019
PM7_COSMO_Area_square_ang	352.61
PM7_COSMO_Volue_cubic_ang	383.55
PM7_Electron_Affinity_ev	1.019
PM7_Ionization_Energy_ev	9.189
PM7_Energy_Gap_ev	8.17
PM7_Global_Hardness_ev	4.085
PM7_Global_Softness_ev	0.24479804161566707
PM7_Chemical_Potential_ev	-5.104
PM7_Electronigativity_ev	5.104
PM7_Back_Donation_Energy_ev	-1.02125
PM7_Electrophilicity_ev	3.1885943696450427
OPENEYE_Name	4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-phenyl-pyrimidine-2-carbohydrazide
SMILES	c1ccc(cc1)c2cc(nc(n2)C(=O)NN)N3Cc4cccnc4C3
Canonical_SMILES	NNC(=O)c1nc(cc(n1)c1ccccc1)N1Cc2c(C1)cccn2
InChI	1/C18H16N6O/c19-23-18(25)17-21-14(12-5-2-1-3-6-12)9-16(22-17)24-10-13-7-4-8-20-15(13)11-24/h1-9H,10-11,19H2,(H,23,25)/f/h23H
InChI_3D	1S/C18H16N6O/c19-23-18(25)17-21-14(12-5-2-1-3-6-12)9-16(22-17)24-10-13-7-4-8-20-15(13)11-24/h1-9H,10-11,19H2,(H,23,25)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,17,18,10,11,12,13,14,15,16,23,19,20,21,24,22,25/E:(2,3)(5,6)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d5s6;s7;d8s10;d11;s8;;s15;s11;s13;d9s13;s12d15;d14s15;s14s17s18;;s16s23;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s23;s23;s24;/rC:7.286,2.9755,0;7.791,2.1123,0;6.2859,2.9754,0;;7.291,1.2403,0;5.7859,2.1034,0;.868,.5079,0;4.7833,.3639,0;0,-1.0058,0;6.2859,1.2314,0;1.736,0,0;5.7884,.3639,0;1.736,-1.0071,0;4.2858,-.5035,0;5.7885,-1.3709,0;6.2861,-2.2383,0;2.6938,.311,0;2.6938,-1.3184,0;.868,-1.5037,0;6.296,-.5034,0;4.7835,-1.3709,0;3.2858,-.5036,0;7.7836,-3.1086,0;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;7.5435,.8088,0;5.2859,2.1034,0;.868,1.0079,0;4.5327,.7965,0;-.4327,-1.2564,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;8.2836,-3.11,0;7.5324,-3.5409,0;7.5373,-1.8088,0;
Duplicates	CHEMBL5196086
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196086.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196086.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196086.sdf