CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03505_t1 (3789)

Formula C₈H₈N₄O

MW 176.18

InChIKey YCRCNZBZUQLULA-FSHPWJEWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.48

logP 1.2499

PSA 97.79

MR 51.1725

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.4088

PM7_Total_Energy_ev -2130.84567

PM7_Electronic_Energy_ev -11483.17715

PM7_Dipole_Debye 1.40574

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.022

PM7_LUMO_Energy_ev -0.461

PM7_COSMO_Area_square_ang 193.81

PM7_COSMO_Volue_cubic_ang 194.93

PM7_Electron_Affinity_ev 0.461

PM7_Ionization_Energy_ev 8.022

PM7_Energy_Gap_ev 7.561

PM7_Global_Hardness_ev 3.7805

PM7_Global_Softness_ev 0.264515275757175

PM7_Chemical_Potential_ev -4.2415

PM7_Electronigativity_ev 4.2415

PM7_Back_Donation_Energy_ev -0.945125

PM7_Electrophilicity_ev 2.379357525459595

OPENEYE_Name 2,6-diamino-3~{H}-quinazolin-4-one

SMILES c1cc(cc2c1nc([nH]c2=O)N)N

Canonical_SMILES Nc1ccc2c(c1)c(=O)[nH]c(n2)N

InChI 1/C8H8N4O/c9-4-1-2-6-5(3-4)7(13)12-8(10)11-6/h1-3H,9H2,(H3,10,11,12,13)/f/h12H,10H2

InChI_3D 1S/C8H8N4O/c9-4-1-2-6-5(3-4)7(13)12-8(10)11-6/h1-3H,9H2,(H3,10,11,12,13)

AuxInfo 1/1/N:2,1,3,6,4,5,7,8,11,12,9,10,13/F:m/rA:21nCCCCCCCCNNNNOHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;s5d8;s7s8;s6;s8;d7;s1;s2;s3;s10;s11;s11;s12;s12;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;;2.6038,-.4989,0;3.4735,1.0079,0;2.6012,1.5123,0;3.4748,.0023,0;-.8653,-.5013,0;4.3394,1.5082,0;2.6037,-1.4989,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;3.9078,-.2477,0;-.8646,-1.0013,0;-1.2987,-.2519,0;4.7725,1.2583,0;4.3392,2.0082,0;

Duplicates DB03505_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03505_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03505_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03505_t1.sdf

Formula	C₈H₈N₄O
MW	176.18
InChIKey	YCRCNZBZUQLULA-FSHPWJEWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.48
logP	1.2499
PSA	97.79
MR	51.1725
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.4088
PM7_Total_Energy_ev	-2130.84567
PM7_Electronic_Energy_ev	-11483.17715
PM7_Dipole_Debye	1.40574
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.022
PM7_LUMO_Energy_ev	-0.461
PM7_COSMO_Area_square_ang	193.81
PM7_COSMO_Volue_cubic_ang	194.93
PM7_Electron_Affinity_ev	0.461
PM7_Ionization_Energy_ev	8.022
PM7_Energy_Gap_ev	7.561
PM7_Global_Hardness_ev	3.7805
PM7_Global_Softness_ev	0.264515275757175
PM7_Chemical_Potential_ev	-4.2415
PM7_Electronigativity_ev	4.2415
PM7_Back_Donation_Energy_ev	-0.945125
PM7_Electrophilicity_ev	2.379357525459595
OPENEYE_Name	2,6-diamino-3~{H}-quinazolin-4-one
SMILES	c1cc(cc2c1nc([nH]c2=O)N)N
Canonical_SMILES	Nc1ccc2c(c1)c(=O)[nH]c(n2)N
InChI	1/C8H8N4O/c9-4-1-2-6-5(3-4)7(13)12-8(10)11-6/h1-3H,9H2,(H3,10,11,12,13)/f/h12H,10H2
InChI_3D	1S/C8H8N4O/c9-4-1-2-6-5(3-4)7(13)12-8(10)11-6/h1-3H,9H2,(H3,10,11,12,13)
AuxInfo	1/1/N:2,1,3,6,4,5,7,8,11,12,9,10,13/F:m/rA:21nCCCCCCCCNNNNOHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;s5d8;s7s8;s6;s8;d7;s1;s2;s3;s10;s11;s11;s12;s12;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;;2.6038,-.4989,0;3.4735,1.0079,0;2.6012,1.5123,0;3.4748,.0023,0;-.8653,-.5013,0;4.3394,1.5082,0;2.6037,-1.4989,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;3.9078,-.2477,0;-.8646,-1.0013,0;-1.2987,-.2519,0;4.7725,1.2583,0;4.3392,2.0082,0;
Duplicates	DB03505_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03505_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03505_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03505_t1.sdf