CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08316 (7901)

Formula C₁₀H₁₃N₃O

MW 191.23

InChIKey DYPFWRCGECJCBK-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.54

logP 1.7951

PSA 68.87

MR 53.6439

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.81781

PM7_Total_Energy_ev -2258.54016

PM7_Electronic_Energy_ev -13933.87861

PM7_Dipole_Debye 2.29841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.652

PM7_LUMO_Energy_ev -0.838

PM7_COSMO_Area_square_ang 212.44

PM7_COSMO_Volue_cubic_ang 230.35

PM7_Electron_Affinity_ev 0.838

PM7_Ionization_Energy_ev 9.652

PM7_Energy_Gap_ev 8.814

PM7_Global_Hardness_ev 4.407

PM7_Global_Softness_ev 0.2269117313365101

PM7_Chemical_Potential_ev -5.245

PM7_Electronigativity_ev 5.245

PM7_Back_Donation_Energy_ev -1.10175

PM7_Electrophilicity_ev 3.121173700930338

OPENEYE_Name 4-amino-7,7-dimethyl-6,8-dihydroquinazolin-5-one

SMILES c1nc2c(c(n1)N)C(=O)CC(C2)(C)C

Canonical_SMILES O=C1CC(C)(C)Cc2c1c(N)ncn2

InChI 1/C10H13N3O/c1-10(2)3-6-8(7(14)4-10)9(11)13-5-12-6/h5H,3-4H2,1-2H3,(H2,11,12,13)/f/h11H2

InChI_3D 1S/C10H13N3O/c1-10(2)3-6-8(7(14)4-10)9(11)13-5-12-6/h5H,3-4H2,1-2H3,(H2,11,12,13)

AuxInfo 1/1/N:9,10,6,7,1,3,5,2,4,8,13,11,12,14/E:(1,2)/F:m/E:m/rA:27nCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d2;s2;s2;s3;s5;s6s7;s8;s8;d1s3;s1d4;s4;d5;s1;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s13;s13;/rC:3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;.8679,-.4977,0;.8679,1.5135,0;;0,1.0056,0;-1.7228,.6983,0;-.3457,1.9439,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;.8676,-1.4977,0;3.9064,1.258,0;.5458,1.8959,0;1.19,1.8959,0;-.1701,-.4702,0;-.4925,.0863,0;-1.8106,1.1906,0;-1.635,.2061,0;-2.215,.6106,0;-.8149,1.7711,0;.1235,2.1168,0;-.5185,2.4131,0;3.0367,-1.7489,0;2.1707,-1.7489,0;

Duplicates DB08316

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08316.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08316.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08316.sdf

Formula	C₁₀H₁₃N₃O
MW	191.23
InChIKey	DYPFWRCGECJCBK-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.54
logP	1.7951
PSA	68.87
MR	53.6439
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.81781
PM7_Total_Energy_ev	-2258.54016
PM7_Electronic_Energy_ev	-13933.87861
PM7_Dipole_Debye	2.29841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.652
PM7_LUMO_Energy_ev	-0.838
PM7_COSMO_Area_square_ang	212.44
PM7_COSMO_Volue_cubic_ang	230.35
PM7_Electron_Affinity_ev	0.838
PM7_Ionization_Energy_ev	9.652
PM7_Energy_Gap_ev	8.814
PM7_Global_Hardness_ev	4.407
PM7_Global_Softness_ev	0.2269117313365101
PM7_Chemical_Potential_ev	-5.245
PM7_Electronigativity_ev	5.245
PM7_Back_Donation_Energy_ev	-1.10175
PM7_Electrophilicity_ev	3.121173700930338
OPENEYE_Name	4-amino-7,7-dimethyl-6,8-dihydroquinazolin-5-one
SMILES	c1nc2c(c(n1)N)C(=O)CC(C2)(C)C
Canonical_SMILES	O=C1CC(C)(C)Cc2c1c(N)ncn2
InChI	1/C10H13N3O/c1-10(2)3-6-8(7(14)4-10)9(11)13-5-12-6/h5H,3-4H2,1-2H3,(H2,11,12,13)/f/h11H2
InChI_3D	1S/C10H13N3O/c1-10(2)3-6-8(7(14)4-10)9(11)13-5-12-6/h5H,3-4H2,1-2H3,(H2,11,12,13)
AuxInfo	1/1/N:9,10,6,7,1,3,5,2,4,8,13,11,12,14/E:(1,2)/F:m/E:m/rA:27nCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:;d2;s2;s2;s3;s5;s6s7;s8;s8;d1s3;s1d4;s4;d5;s1;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s13;s13;/rC:3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;.8679,-.4977,0;.8679,1.5135,0;;0,1.0056,0;-1.7228,.6983,0;-.3457,1.9439,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;.8676,-1.4977,0;3.9064,1.258,0;.5458,1.8959,0;1.19,1.8959,0;-.1701,-.4702,0;-.4925,.0863,0;-1.8106,1.1906,0;-1.635,.2061,0;-2.215,.6106,0;-.8149,1.7711,0;.1235,2.1168,0;-.5185,2.4131,0;3.0367,-1.7489,0;2.1707,-1.7489,0;
Duplicates	DB08316
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08316.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08316.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08316.sdf