CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03505_t0 (3788)

Formula C₈H₈N₄O

MW 176.18

InChIKey YCRCNZBZUQLULA-GLQJTRGQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.49

logP 1.6622

PSA 98.05

MR 50.3698

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.03679

PM7_Total_Energy_ev -2130.29605

PM7_Electronic_Energy_ev -11498.66344

PM7_Dipole_Debye 1.70466

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.02

PM7_LUMO_Energy_ev -0.948

PM7_COSMO_Area_square_ang 193.4

PM7_COSMO_Volue_cubic_ang 193.21

PM7_Electron_Affinity_ev 0.948

PM7_Ionization_Energy_ev 8.02

PM7_Energy_Gap_ev 7.072

PM7_Global_Hardness_ev 3.536

PM7_Global_Softness_ev 0.2828054298642534

PM7_Chemical_Potential_ev -4.484

PM7_Electronigativity_ev 4.484

PM7_Back_Donation_Energy_ev -0.884

PM7_Electrophilicity_ev 2.843079185520362

OPENEYE_Name 2,6-diaminoquinazolin-4-ol

SMILES c1cc(cc2c1nc(nc2O)N)N

Canonical_SMILES Nc1ccc2c(c1)c(O)nc(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/h13H,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;d7s8;s6;s8;s7;s1;s2;s3;s11;s11;s12;s12;s13;/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;-.8646,-1.0013,0;-1.2987,-.2519,0;4.7725,1.2583,0;4.3392,2.0082,0;3.0367,-1.7489,0;

Duplicates DB03505_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03505_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03505_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03505_t0.sdf

Formula	C₈H₈N₄O
MW	176.18
InChIKey	YCRCNZBZUQLULA-GLQJTRGQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.49
logP	1.6622
PSA	98.05
MR	50.3698
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.03679
PM7_Total_Energy_ev	-2130.29605
PM7_Electronic_Energy_ev	-11498.66344
PM7_Dipole_Debye	1.70466
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.02
PM7_LUMO_Energy_ev	-0.948
PM7_COSMO_Area_square_ang	193.4
PM7_COSMO_Volue_cubic_ang	193.21
PM7_Electron_Affinity_ev	0.948
PM7_Ionization_Energy_ev	8.02
PM7_Energy_Gap_ev	7.072
PM7_Global_Hardness_ev	3.536
PM7_Global_Softness_ev	0.2828054298642534
PM7_Chemical_Potential_ev	-4.484
PM7_Electronigativity_ev	4.484
PM7_Back_Donation_Energy_ev	-0.884
PM7_Electrophilicity_ev	2.843079185520362
OPENEYE_Name	2,6-diaminoquinazolin-4-ol
SMILES	c1cc(cc2c1nc(nc2O)N)N
Canonical_SMILES	Nc1ccc2c(c1)c(O)nc(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/h13H,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;d7s8;s6;s8;s7;s1;s2;s3;s11;s11;s12;s12;s13;/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;-.8646,-1.0013,0;-1.2987,-.2519,0;4.7725,1.2583,0;4.3392,2.0082,0;3.0367,-1.7489,0;
Duplicates	DB03505_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03505_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03505_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03505_t0.sdf