CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198316 (2541234)

Formula C₁₇H₁₄N₆O

MW 318.34

InChIKey JIISCIKLQPAHCU-VNHAUOCNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.9

logP 2.0235

PSA 98.72

MR 90.7551

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.27254

PM7_Total_Energy_ev -3686.50722

PM7_Electronic_Energy_ev -25621.81338

PM7_Dipole_Debye 4.23701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.187

PM7_LUMO_Energy_ev -1.206

PM7_COSMO_Area_square_ang 354.8

PM7_COSMO_Volue_cubic_ang 372.79

PM7_Electron_Affinity_ev 1.206

PM7_Ionization_Energy_ev 9.187

PM7_Energy_Gap_ev 7.981

PM7_Global_Hardness_ev 3.9905

PM7_Global_Softness_ev 0.2505951635133442

PM7_Chemical_Potential_ev -5.1965

PM7_Electronigativity_ev 5.1965

PM7_Back_Donation_Energy_ev -0.997625

PM7_Electrophilicity_ev 3.383487313619847

OPENEYE_Name ~{N}-[3-[3-(2-aminopyrimidin-4-yl)benzimidazol-5-yl]prop-2-ynyl]prop-2-enamide

SMILES C(#CCNC(=O)C=C)c1ccc2c(c1)n(cn2)c3ccnc(n3)N

Canonical_SMILES C=CC(=O)NCC#Cc1ccc2c(c1)n(cn2)c1ccnc(n1)N

InChI 1/C17H14N6O/c1-2-16(24)19-8-3-4-12-5-6-13-14(10-12)23(11-21-13)15-7-9-20-17(18)22-15/h2,5-7,9-11H,1,8H2,(H,19,24)(H2,18,20,22)/f/h19H,18H2

InChI_3D 1S/C17H14N6O/c1-2-16(24)19-8-3-4-12-5-6-13-14(10-12)23(11-21-13)15-7-9-20-17(18)22-15/h2,5-7,9-11H,1,8H2,(H,19,24)(H2,18,20,22)

AuxInfo 1/1/N:14,15,2,1,3,4,5,17,7,6,8,9,10,11,12,16,13,22,23,18,19,20,21,24/F:m/rA:38nCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHH/rB:t1;;d3;;;d5;;s1s3d6;s4;s6d10;s5;;;d14;s15;s2;s7d13;d8s10;d12s13;s8s11s12;s13;s16s17;d16;s3;s4;s5;s6;s7;s8;s14;s14;s15;s17;s17;s22;s22;s23;/rC:-.8675,1.5033,0;-1.735,2.0008,0;;.868,-.4979,0;2.3317,3.0092,0;.868,1.5137,0;2.6423,3.9651,0;3.2858,.5022,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;3.0028,2.2678,0;4.2922,3.4289,0;-4.3432,5.4932,0;-4.3403,4.4932,0;-3.4728,3.9957,0;-2.6024,2.4982,0;3.6241,4.1796,0;2.6938,-.3126,0;3.9816,2.473,0;2.6938,1.3168,0;5.2709,3.634,0;-3.4699,2.9957,0;-2.6083,4.4982,0;-.4327,-.2506,0;.8677,-.9979,0;1.8428,2.9045,0;.868,2.0137,0;2.3067,4.3357,0;3.7858,.5022,0;-4.7769,5.7419,0;-3.9109,5.7444,0;-4.7726,4.2419,0;-2.8512,2.0645,0;-2.3537,2.932,0;5.4268,4.109,0;5.6044,3.2614,0;-3.9022,2.7444,0;

Duplicates CHEMBL5198316

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198316.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198316.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198316.sdf

Formula	C₁₇H₁₄N₆O
MW	318.34
InChIKey	JIISCIKLQPAHCU-VNHAUOCNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.9
logP	2.0235
PSA	98.72
MR	90.7551
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.27254
PM7_Total_Energy_ev	-3686.50722
PM7_Electronic_Energy_ev	-25621.81338
PM7_Dipole_Debye	4.23701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.187
PM7_LUMO_Energy_ev	-1.206
PM7_COSMO_Area_square_ang	354.8
PM7_COSMO_Volue_cubic_ang	372.79
PM7_Electron_Affinity_ev	1.206
PM7_Ionization_Energy_ev	9.187
PM7_Energy_Gap_ev	7.981
PM7_Global_Hardness_ev	3.9905
PM7_Global_Softness_ev	0.2505951635133442
PM7_Chemical_Potential_ev	-5.1965
PM7_Electronigativity_ev	5.1965
PM7_Back_Donation_Energy_ev	-0.997625
PM7_Electrophilicity_ev	3.383487313619847
OPENEYE_Name	~{N}-[3-[3-(2-aminopyrimidin-4-yl)benzimidazol-5-yl]prop-2-ynyl]prop-2-enamide
SMILES	C(#CCNC(=O)C=C)c1ccc2c(c1)n(cn2)c3ccnc(n3)N
Canonical_SMILES	C=CC(=O)NCC#Cc1ccc2c(c1)n(cn2)c1ccnc(n1)N
InChI	1/C17H14N6O/c1-2-16(24)19-8-3-4-12-5-6-13-14(10-12)23(11-21-13)15-7-9-20-17(18)22-15/h2,5-7,9-11H,1,8H2,(H,19,24)(H2,18,20,22)/f/h19H,18H2
InChI_3D	1S/C17H14N6O/c1-2-16(24)19-8-3-4-12-5-6-13-14(10-12)23(11-21-13)15-7-9-20-17(18)22-15/h2,5-7,9-11H,1,8H2,(H,19,24)(H2,18,20,22)
AuxInfo	1/1/N:14,15,2,1,3,4,5,17,7,6,8,9,10,11,12,16,13,22,23,18,19,20,21,24/F:m/rA:38nCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHH/rB:t1;;d3;;;d5;;s1s3d6;s4;s6d10;s5;;;d14;s15;s2;s7d13;d8s10;d12s13;s8s11s12;s13;s16s17;d16;s3;s4;s5;s6;s7;s8;s14;s14;s15;s17;s17;s22;s22;s23;/rC:-.8675,1.5033,0;-1.735,2.0008,0;;.868,-.4979,0;2.3317,3.0092,0;.868,1.5137,0;2.6423,3.9651,0;3.2858,.5022,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;3.0028,2.2678,0;4.2922,3.4289,0;-4.3432,5.4932,0;-4.3403,4.4932,0;-3.4728,3.9957,0;-2.6024,2.4982,0;3.6241,4.1796,0;2.6938,-.3126,0;3.9816,2.473,0;2.6938,1.3168,0;5.2709,3.634,0;-3.4699,2.9957,0;-2.6083,4.4982,0;-.4327,-.2506,0;.8677,-.9979,0;1.8428,2.9045,0;.868,2.0137,0;2.3067,4.3357,0;3.7858,.5022,0;-4.7769,5.7419,0;-3.9109,5.7444,0;-4.7726,4.2419,0;-2.8512,2.0645,0;-2.3537,2.932,0;5.4268,4.109,0;5.6044,3.2614,0;-3.9022,2.7444,0;
Duplicates	CHEMBL5198316
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198316.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198316.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198316.sdf