CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194053 (2536620)

Formula C₁₉H₁₆N₄

MW 300.36

InChIKey XXRWVBDQMDDXQN-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 43

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.83

logP 3.6484

PSA 67.59

MR 91.7891

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.20632

PM7_Total_Energy_ev -3292.06381

PM7_Electronic_Energy_ev -24444.35139

PM7_Dipole_Debye 3.51099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.392

PM7_LUMO_Energy_ev -0.518

PM7_COSMO_Area_square_ang 334.33

PM7_COSMO_Volue_cubic_ang 357.56

PM7_Electron_Affinity_ev 0.518

PM7_Ionization_Energy_ev 8.392

PM7_Energy_Gap_ev 7.874

PM7_Global_Hardness_ev 3.937

PM7_Global_Softness_ev 0.254000508001016

PM7_Chemical_Potential_ev -4.455

PM7_Electronigativity_ev 4.455

PM7_Back_Donation_Energy_ev -0.98425

PM7_Electrophilicity_ev 2.5205772161544324

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

SMILES C(#CC1CC1)c2ccc3c(c2)c-4c([nH]3)CCc5c4nc(nc5)N

Canonical_SMILES Nc1ncc2c(n1)c1c(CC2)[nH]c2c1cc(C#CC1CC1)cc2

InChI 1/C19H16N4/c20-19-21-10-13-6-8-16-17(18(13)23-19)14-9-12(4-3-11-1-2-11)5-7-15(14)22-16/h5,7,9-11,22H,1-2,6,8H2,(H2,20,21,23)/f/h20H2

InChI_3D 1S/C19H16N4/c20-19-21-10-13-6-8-16-17(18(13)23-19)14-9-12(4-3-11-1-2-11)5-7-15(14)22-16/h5,7,9-11,22H,1-2,6,8H2,(H2,20,21,23)

AuxInfo 1/1/N:17,18,2,1,3,15,4,16,5,6,19,7,10,8,11,13,9,12,14,23,20,22,21/E:(1,2)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s1s3d5;s5;s8;d6;s4d8;s9s10;d9;;s10;s13s15;;s17;s2s17s18;s6d14;d12s14;s11s13;s14;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s23;s23;/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;.0036,-1.0051,0;-6.1172,-1.5142,0;-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;-8.3729,.9278,0;-9.3578,.7547,0;-8.7151,-.0138,0;;-1.741,-.0093,0;-3.4873,-3.0381,0;-.8853,1.4983,0;-6.548,-2.7826,0;-5.2394,-3.5345,0;-5.2377,-.5093,0;.4375,-1.2535,0;-.3642,-2.4394,0;-.6843,-2.9979,0;-1.413,-3.4176,0;-2.0558,-3.4171,0;-8.3729,1.4278,0;-7.8805,.8411,0;-9.7911,.5052,0;-9.5284,1.2247,0;-9.0368,-.3966,0;-3.4866,-3.5381,0;-.4542,1.7515,0;-1.3202,1.745,0;

Duplicates CHEMBL5194053

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194053.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194053.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194053.sdf

Formula	C₁₉H₁₆N₄
MW	300.36
InChIKey	XXRWVBDQMDDXQN-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	43
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.83
logP	3.6484
PSA	67.59
MR	91.7891
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.20632
PM7_Total_Energy_ev	-3292.06381
PM7_Electronic_Energy_ev	-24444.35139
PM7_Dipole_Debye	3.51099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.392
PM7_LUMO_Energy_ev	-0.518
PM7_COSMO_Area_square_ang	334.33
PM7_COSMO_Volue_cubic_ang	357.56
PM7_Electron_Affinity_ev	0.518
PM7_Ionization_Energy_ev	8.392
PM7_Energy_Gap_ev	7.874
PM7_Global_Hardness_ev	3.937
PM7_Global_Softness_ev	0.254000508001016
PM7_Chemical_Potential_ev	-4.455
PM7_Electronigativity_ev	4.455
PM7_Back_Donation_Energy_ev	-0.98425
PM7_Electrophilicity_ev	2.5205772161544324
OPENEYE_Name	10-(2-cyclopropylethynyl)-6,7-dihydro-5~{H}-pyrimido[5,4-c]carbazol-2-amine
SMILES	C(#CC1CC1)c2ccc3c(c2)c-4c([nH]3)CCc5c4nc(nc5)N
Canonical_SMILES	Nc1ncc2c(n1)c1c(CC2)[nH]c2c1cc(C#CC1CC1)cc2
InChI	1/C19H16N4/c20-19-21-10-13-6-8-16-17(18(13)23-19)14-9-12(4-3-11-1-2-11)5-7-15(14)22-16/h5,7,9-11,22H,1-2,6,8H2,(H2,20,21,23)/f/h20H2
InChI_3D	1S/C19H16N4/c20-19-21-10-13-6-8-16-17(18(13)23-19)14-9-12(4-3-11-1-2-11)5-7-15(14)22-16/h5,7,9-11,22H,1-2,6,8H2,(H2,20,21,23)
AuxInfo	1/1/N:17,18,2,1,3,15,4,16,5,6,19,7,10,8,11,13,9,12,14,23,20,22,21/E:(1,2)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:t1;;d3;;;s1s3d5;s5;s8;d6;s4d8;s9s10;d9;;s10;s13s15;;s17;s2s17s18;s6d14;d12s14;s11s13;s14;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s23;s23;/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;.0036,-1.0051,0;-6.1172,-1.5142,0;-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;-8.3729,.9278,0;-9.3578,.7547,0;-8.7151,-.0138,0;;-1.741,-.0093,0;-3.4873,-3.0381,0;-.8853,1.4983,0;-6.548,-2.7826,0;-5.2394,-3.5345,0;-5.2377,-.5093,0;.4375,-1.2535,0;-.3642,-2.4394,0;-.6843,-2.9979,0;-1.413,-3.4176,0;-2.0558,-3.4171,0;-8.3729,1.4278,0;-7.8805,.8411,0;-9.7911,.5052,0;-9.5284,1.2247,0;-9.0368,-.3966,0;-3.4866,-3.5381,0;-.4542,1.7515,0;-1.3202,1.745,0;
Duplicates	CHEMBL5194053
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194053.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194053.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194053.sdf