CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07012_t0 (6354)

Formula C₉H₇N₅O

MW 201.19

InChIKey VQSMWFVKBKMHTO-ICPMYJDFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.34

logP 0.9628

PSA 100.45

MR 56.4198

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.29061

PM7_Total_Energy_ev -2425.7014

PM7_Electronic_Energy_ev -13788.245

PM7_Dipole_Debye 5.75198

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.677

PM7_LUMO_Energy_ev -0.789

PM7_COSMO_Area_square_ang 207.46

PM7_COSMO_Volue_cubic_ang 212.04

PM7_Electron_Affinity_ev 0.789

PM7_Ionization_Energy_ev 8.677

PM7_Energy_Gap_ev 7.888

PM7_Global_Hardness_ev 3.944

PM7_Global_Softness_ev 0.2535496957403651

PM7_Chemical_Potential_ev -4.733

PM7_Electronigativity_ev 4.733

PM7_Back_Donation_Energy_ev -0.986

PM7_Electrophilicity_ev 2.839920005070994

OPENEYE_Name 6-amino-3,7-dihydroimidazo[4,5-g]quinazolin-8-one

SMILES c1c2c(cc3c1nc[nH]3)nc([nH]c2=O)N

Canonical_SMILES Nc1nc2cc3[nH]cnc3cc2c(=O)[nH]1

InChI 1/C9H7N5O/c10-9-13-5-2-7-6(11-3-12-7)1-4(5)8(15)14-9/h1-3H,(H,11,12)(H3,10,13,14,15)/f/h12,14H,10H2

InChI_3D 1S/C9H7N5O/c10-9-13-5-2-7-6(11-3-12-7)1-4(5)8(15)14-9/h1-3H,(H,11,12)(H3,10,13,14,15)

AuxInfo 1/1/N:1,2,3,4,6,5,7,8,9,14,10,12,11,13,15/F:m/rA:22nCCCCCCCCCNNNNNOHHHHHHH/rB:;;d1;s1;d2s4;s2d5;s4;;d3s5;s6d9;s3s7;s8s9;s9;d8;s1;s2;s3;s12;s13;s14;s14;/rC:2.6037,-1.5046,0;2.6012,.5067,0;5.0234,-.5047,0;1.7371,-1.0057,0;3.4722,-1.0081,0;1.7357,0,0;3.4726,-.0003,0;.8679,-1.5035,0;;4.4307,-1.3199,0;.8679,.5078,0;4.4313,.3108,0;0,-1.0057,0;-.8675,.4975,0;.8676,-2.5035,0;2.6029,-2.0046,0;2.6005,1.0067,0;5.5234,-.5049,0;4.586,.7863,0;-.4327,-1.2563,0;-1.2998,.2462,0;-.8689,.9975,0;

Duplicates DB07012_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07012_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07012_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07012_t0.sdf

Formula	C₉H₇N₅O
MW	201.19
InChIKey	VQSMWFVKBKMHTO-ICPMYJDFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.34
logP	0.9628
PSA	100.45
MR	56.4198
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.29061
PM7_Total_Energy_ev	-2425.7014
PM7_Electronic_Energy_ev	-13788.245
PM7_Dipole_Debye	5.75198
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.677
PM7_LUMO_Energy_ev	-0.789
PM7_COSMO_Area_square_ang	207.46
PM7_COSMO_Volue_cubic_ang	212.04
PM7_Electron_Affinity_ev	0.789
PM7_Ionization_Energy_ev	8.677
PM7_Energy_Gap_ev	7.888
PM7_Global_Hardness_ev	3.944
PM7_Global_Softness_ev	0.2535496957403651
PM7_Chemical_Potential_ev	-4.733
PM7_Electronigativity_ev	4.733
PM7_Back_Donation_Energy_ev	-0.986
PM7_Electrophilicity_ev	2.839920005070994
OPENEYE_Name	6-amino-3,7-dihydroimidazo[4,5-g]quinazolin-8-one
SMILES	c1c2c(cc3c1nc[nH]3)nc([nH]c2=O)N
Canonical_SMILES	Nc1nc2cc3[nH]cnc3cc2c(=O)[nH]1
InChI	1/C9H7N5O/c10-9-13-5-2-7-6(11-3-12-7)1-4(5)8(15)14-9/h1-3H,(H,11,12)(H3,10,13,14,15)/f/h12,14H,10H2
InChI_3D	1S/C9H7N5O/c10-9-13-5-2-7-6(11-3-12-7)1-4(5)8(15)14-9/h1-3H,(H,11,12)(H3,10,13,14,15)
AuxInfo	1/1/N:1,2,3,4,6,5,7,8,9,14,10,12,11,13,15/F:m/rA:22nCCCCCCCCCNNNNNOHHHHHHH/rB:;;d1;s1;d2s4;s2d5;s4;;d3s5;s6d9;s3s7;s8s9;s9;d8;s1;s2;s3;s12;s13;s14;s14;/rC:2.6037,-1.5046,0;2.6012,.5067,0;5.0234,-.5047,0;1.7371,-1.0057,0;3.4722,-1.0081,0;1.7357,0,0;3.4726,-.0003,0;.8679,-1.5035,0;;4.4307,-1.3199,0;.8679,.5078,0;4.4313,.3108,0;0,-1.0057,0;-.8675,.4975,0;.8676,-2.5035,0;2.6029,-2.0046,0;2.6005,1.0067,0;5.5234,-.5049,0;4.586,.7863,0;-.4327,-1.2563,0;-1.2998,.2462,0;-.8689,.9975,0;
Duplicates	DB07012_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07012_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07012_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07012_t0.sdf