CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00885 (1020)

Formula C₁₀H₈N₆O

MW 228.21

InChIKey HIANJWSAHKJQTH-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.18

logP 0.183

PSA 88.83

MR 59.5997

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.88004

PM7_Total_Energy_ev -2746.12584

PM7_Electronic_Energy_ev -16644.18238

PM7_Dipole_Debye 3.97272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.24

PM7_LUMO_Energy_ev -1.338

PM7_COSMO_Area_square_ang 234.63

PM7_COSMO_Volue_cubic_ang 247.15

PM7_Electron_Affinity_ev 1.338

PM7_Ionization_Energy_ev 9.24

PM7_Energy_Gap_ev 7.902

PM7_Global_Hardness_ev 3.951

PM7_Global_Softness_ev 0.2531004808909137

PM7_Chemical_Potential_ev -5.289

PM7_Electronigativity_ev 5.289

PM7_Back_Donation_Energy_ev -0.98775

PM7_Electrophilicity_ev 3.5400558086560365

OPENEYE_Name 9-methyl-3-(2~{H}-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one

SMILES c1(nn[nH]n1)c2cnc3c(cccn3c2=O)C

Canonical_SMILES Cc1cccn2c1ncc(c2=O)c1n[nH]nn1

InChI 1/C10H8N6O/c1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8/h2-5H,1H3,(H,12,13,14,15)/f/h14H

InChI_3D 1S/C10H8N6O/c1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8/h2-5H,1H3,(H,12,13,14,15)

AuxInfo 1/1/N:10,2,3,5,4,7,6,1,8,9,14,11,12,13,15,16,17/E:(12,13)(14,15)/F:10,2,3,5,4,7,6,1,8,9,14,12,11,15,13,16,17/rA:25nCCCCCCCCCCNNNNNNOHHHHHHHH/rB:;s2;;d2;s1d4;d3;s7;s6;s7;s1;d1;d11;s4d8;s12s13;s5s8s9;d9;s2;s3;s4;s5;s10;s10;s10;s15;/rC:-4.3423,1.501,0;-.0013,1.0057,0;;-3.4748,-.0022,0;-.8736,1.5102,0;-3.4748,1.0035,0;-.871,-.5011,0;-1.7377,-.0022,0;-2.6069,1.5113,0;-.8712,-2.2511,0;-4.4466,2.4956,0;-5.2538,1.0886,0;-5.4267,2.7014,0;-2.6069,-.5,0;-5.9275,1.8339,0;-1.739,1.0035,0;-2.6069,2.5113,0;.4316,1.2558,0;.433,-.2501,0;-3.9075,-.2528,0;-.8749,2.0102,0;-.3712,-2.2512,0;-1.3712,-2.251,0;-.8713,-2.7511,0;-6.4247,1.7811,0;

Duplicates DB00885

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00885.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00885.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00885.sdf

Formula	C₁₀H₈N₆O
MW	228.21
InChIKey	HIANJWSAHKJQTH-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.18
logP	0.183
PSA	88.83
MR	59.5997
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.88004
PM7_Total_Energy_ev	-2746.12584
PM7_Electronic_Energy_ev	-16644.18238
PM7_Dipole_Debye	3.97272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.24
PM7_LUMO_Energy_ev	-1.338
PM7_COSMO_Area_square_ang	234.63
PM7_COSMO_Volue_cubic_ang	247.15
PM7_Electron_Affinity_ev	1.338
PM7_Ionization_Energy_ev	9.24
PM7_Energy_Gap_ev	7.902
PM7_Global_Hardness_ev	3.951
PM7_Global_Softness_ev	0.2531004808909137
PM7_Chemical_Potential_ev	-5.289
PM7_Electronigativity_ev	5.289
PM7_Back_Donation_Energy_ev	-0.98775
PM7_Electrophilicity_ev	3.5400558086560365
OPENEYE_Name	9-methyl-3-(2~{H}-tetrazol-5-yl)pyrido[1,2-a]pyrimidin-4-one
SMILES	c1(nn[nH]n1)c2cnc3c(cccn3c2=O)C
Canonical_SMILES	Cc1cccn2c1ncc(c2=O)c1n[nH]nn1
InChI	1/C10H8N6O/c1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8/h2-5H,1H3,(H,12,13,14,15)/f/h14H
InChI_3D	1S/C10H8N6O/c1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8/h2-5H,1H3,(H,12,13,14,15)
AuxInfo	1/1/N:10,2,3,5,4,7,6,1,8,9,14,11,12,13,15,16,17/E:(12,13)(14,15)/F:10,2,3,5,4,7,6,1,8,9,14,12,11,15,13,16,17/rA:25nCCCCCCCCCCNNNNNNOHHHHHHHH/rB:;s2;;d2;s1d4;d3;s7;s6;s7;s1;d1;d11;s4d8;s12s13;s5s8s9;d9;s2;s3;s4;s5;s10;s10;s10;s15;/rC:-4.3423,1.501,0;-.0013,1.0057,0;;-3.4748,-.0022,0;-.8736,1.5102,0;-3.4748,1.0035,0;-.871,-.5011,0;-1.7377,-.0022,0;-2.6069,1.5113,0;-.8712,-2.2511,0;-4.4466,2.4956,0;-5.2538,1.0886,0;-5.4267,2.7014,0;-2.6069,-.5,0;-5.9275,1.8339,0;-1.739,1.0035,0;-2.6069,2.5113,0;.4316,1.2558,0;.433,-.2501,0;-3.9075,-.2528,0;-.8749,2.0102,0;-.3712,-2.2512,0;-1.3712,-2.251,0;-.8713,-2.7511,0;-6.4247,1.7811,0;
Duplicates	DB00885
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00885.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00885.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00885.sdf