CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192827 (2535271)

Formula C₂₀H₁₆N₆

MW 340.39

InChIKey MVGXKKGABQCPAD-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 3.0202

PSA 85.41

MR 101.016

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.35085

PM7_Total_Energy_ev -3787.35734

PM7_Electronic_Energy_ev -28985.48845

PM7_Dipole_Debye 7.4172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.55

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 363.3

PM7_COSMO_Volue_cubic_ang 394.25

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 8.55

PM7_Energy_Gap_ev 7.861

PM7_Global_Hardness_ev 3.9305

PM7_Global_Softness_ev 0.25442055718102025

PM7_Chemical_Potential_ev -4.6195

PM7_Electronigativity_ev 4.6195

PM7_Back_Donation_Energy_ev -0.982625

PM7_Electrophilicity_ev 2.7146393906627657

OPENEYE_Name 10-[2-(3-methylimidazol-4-yl)ethynyl]-6,7-dihydro-5~{H}-pyrimido[5,4-c]carbazol-2-amine

SMILES C(#Cc1cncn1C)c2ccc3c(c2)c-4c([nH]3)CCc5c4nc(nc5)N

Canonical_SMILES Nc1ncc2c(n1)c1c(CC2)[nH]c2c1cc(cc2)C#Cc1cncn1C

InChI 1/C20H16N6/c1-26-11-22-10-14(26)5-2-12-3-6-16-15(8-12)18-17(24-16)7-4-13-9-23-20(21)25-19(13)18/h3,6,8-11,24H,4,7H2,1H3,(H2,21,23,25)/f/h21H2

InChI_3D 1S/C20H16N6/c1-26-11-22-10-14(26)5-2-12-3-6-16-15(8-12)18-17(24-16)7-4-13-9-23-20(21)25-19(13)18/h3,6,8-11,24H,4,7H2,1H3,(H2,21,23,25)

AuxInfo 1/1/N:20,1,3,18,2,4,19,5,7,6,8,9,13,10,11,14,16,12,15,17,26,21,22,24,23,25/F:m/rA:42nCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;;s1s3d5;s2d6;s5;s11;d7;s4d11;s12s13;d12;;s13;s16s18;;s6d8;s7d17;d15s17;s14s16;s8s10s20;s17;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s20;s24;s26;s26;/rC:-6.9832,-1.0141,0;-7.8491,-.5139,0;-6.1155,-2.5317,0;-5.24,-3.0345,0;-5.2387,-1.0093,0;-9.6274,-.4232,0;.0036,-1.0051,0;-9.7991,1.1895,0;-6.1172,-1.5142,0;-8.7151,-.0138,0;-4.3639,-1.5167,0;-2.6076,-1.5144,0;-.8634,-1.5098,0;-4.367,-2.5302,0;-1.7352,-1.0093,0;-2.6096,-2.528,0;-.8777,.4983,0;-.8562,-2.5284,0;-1.7341,-3.0343,0;-8.0724,1.6495,0;-10.2977,.3208,0;;-1.741,-.0093,0;-3.4873,-3.0381,0;-8.8164,.9813,0;-.8853,1.4983,0;-6.548,-2.7826,0;-5.2394,-3.5345,0;-5.2377,-.5093,0;-9.7306,-.9124,0;.4375,-1.2535,0;-10.0031,1.646,0;-.3642,-2.4394,0;-.6843,-2.9979,0;-1.413,-3.4176,0;-2.0558,-3.4171,0;-7.7383,1.2775,0;-8.4065,2.0215,0;-7.7004,1.9835,0;-3.4866,-3.5381,0;-.4542,1.7515,0;-1.3202,1.745,0;

Duplicates CHEMBL5192827

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192827.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192827.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192827.sdf

Formula	C₂₀H₁₆N₆
MW	340.39
InChIKey	MVGXKKGABQCPAD-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	3.0202
PSA	85.41
MR	101.016
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.35085
PM7_Total_Energy_ev	-3787.35734
PM7_Electronic_Energy_ev	-28985.48845
PM7_Dipole_Debye	7.4172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.55
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	363.3
PM7_COSMO_Volue_cubic_ang	394.25
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	8.55
PM7_Energy_Gap_ev	7.861
PM7_Global_Hardness_ev	3.9305
PM7_Global_Softness_ev	0.25442055718102025
PM7_Chemical_Potential_ev	-4.6195
PM7_Electronigativity_ev	4.6195
PM7_Back_Donation_Energy_ev	-0.982625
PM7_Electrophilicity_ev	2.7146393906627657
OPENEYE_Name	10-[2-(3-methylimidazol-4-yl)ethynyl]-6,7-dihydro-5~{H}-pyrimido[5,4-c]carbazol-2-amine
SMILES	C(#Cc1cncn1C)c2ccc3c(c2)c-4c([nH]3)CCc5c4nc(nc5)N
Canonical_SMILES	Nc1ncc2c(n1)c1c(CC2)[nH]c2c1cc(cc2)C#Cc1cncn1C
InChI	1/C20H16N6/c1-26-11-22-10-14(26)5-2-12-3-6-16-15(8-12)18-17(24-16)7-4-13-9-23-20(21)25-19(13)18/h3,6,8-11,24H,4,7H2,1H3,(H2,21,23,25)/f/h21H2
InChI_3D	1S/C20H16N6/c1-26-11-22-10-14(26)5-2-12-3-6-16-15(8-12)18-17(24-16)7-4-13-9-23-20(21)25-19(13)18/h3,6,8-11,24H,4,7H2,1H3,(H2,21,23,25)
AuxInfo	1/1/N:20,1,3,18,2,4,19,5,7,6,8,9,13,10,11,14,16,12,15,17,26,21,22,24,23,25/F:m/rA:42nCCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;;s1s3d5;s2d6;s5;s11;d7;s4d11;s12s13;d12;;s13;s16s18;;s6d8;s7d17;d15s17;s14s16;s8s10s20;s17;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s20;s24;s26;s26;/rC:-6.9832,-1.0141,0;-7.8491,-.5139,0;-6.1155,-2.5317,0;-5.24,-3.0345,0;-5.2387,-1.0093,0;-9.6274,-.4232,0;.0036,-1.0051,0;-9.7991,1.1895,0;-6.1172,-1.5142,0;-8.7151,-.0138,0;-4.3639,-1.5167,0;-2.6076,-1.5144,0;-.8634,-1.5098,0;-4.367,-2.5302,0;-1.7352,-1.0093,0;-2.6096,-2.528,0;-.8777,.4983,0;-.8562,-2.5284,0;-1.7341,-3.0343,0;-8.0724,1.6495,0;-10.2977,.3208,0;;-1.741,-.0093,0;-3.4873,-3.0381,0;-8.8164,.9813,0;-.8853,1.4983,0;-6.548,-2.7826,0;-5.2394,-3.5345,0;-5.2377,-.5093,0;-9.7306,-.9124,0;.4375,-1.2535,0;-10.0031,1.646,0;-.3642,-2.4394,0;-.6843,-2.9979,0;-1.413,-3.4176,0;-2.0558,-3.4171,0;-7.7383,1.2775,0;-8.4065,2.0215,0;-7.7004,1.9835,0;-3.4866,-3.5381,0;-.4542,1.7515,0;-1.3202,1.745,0;
Duplicates	CHEMBL5192827
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192827.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192827.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192827.sdf