CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12433 (10196)

Formula C₁₄H₁₆N₂O₄

MW 276.29

InChIKey ARJKMWXLIHZLQZ-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.5

logP 1.2924

PSA 95.93

MR 75.1594

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.69878

PM7_Total_Energy_ev -3489.18192

PM7_Electronic_Energy_ev -23517.34908

PM7_Dipole_Debye 1.0279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.052

PM7_LUMO_Energy_ev -1.35

PM7_COSMO_Area_square_ang 292.37

PM7_COSMO_Volue_cubic_ang 323.11

PM7_Electron_Affinity_ev 1.35

PM7_Ionization_Energy_ev 10.052

PM7_Energy_Gap_ev 8.702

PM7_Global_Hardness_ev 4.351

PM7_Global_Softness_ev 0.22983222247759136

PM7_Chemical_Potential_ev -5.701

PM7_Electronigativity_ev 5.701

PM7_Back_Donation_Energy_ev -1.08775

PM7_Electrophilicity_ev 3.734934612732705

OPENEYE_Name 5-[3-(1-methylcyclopropyl)propyl]-1~{H}-pyrano[2,3-d]pyrimidine-2,4,7-trione

SMILES c1c(c2c([nH]c(=O)[nH]c2=O)oc1=O)CCCC3(CC3)C

Canonical_SMILES O=c1cc(CCCC2(C)CC2)c2c(o1)[nH]c(=O)[nH]c2=O

InChI 1/C14H16N2O4/c1-14(5-6-14)4-2-3-8-7-9(17)20-12-10(8)11(18)15-13(19)16-12/h7H,2-6H2,1H3,(H2,15,16,18,19)/f/h15-16H

InChI_3D 1S/C14H16N2O4/c1-14(5-6-14)4-2-3-8-7-9(17)20-12-10(8)11(18)15-13(19)16-12/h7H,2-6H2,1H3,(H2,15,16,18,19)

AuxInfo 1/1/N:11,14,12,13,8,9,1,3,6,2,5,4,7,10,16,15,18,17,19,20/E:(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s2;s1;;;s8;s8s9;s10;s3;s10;s12s13;s4s7;s5s7;d5;d6;d7;s4s6;s1;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:3.4761,-.0036,0;1.736,-.0012,0;2.6026,-.5032,0;1.7374,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;0,1.0057,0;2.931,-6.1951,0;3.5756,-5.4306,0;2.5895,-5.2532,0;1.6044,-5.4248,0;2.5998,-1.5032,0;2.5943,-3.5032,0;2.5971,-2.5032,0;.868,1.5138,0;;.8675,-1.4978,0;4.3446,1.5014,0;-.8675,1.5031,0;2.6052,1.5109,0;3.9084,-.2548,0;3.2516,-6.5788,0;2.4975,-6.4444,0;3.7481,-4.9613,0;4.0079,-5.6818,0;1.6902,-5.9174,0;1.5186,-4.9323,0;1.1118,-5.5107,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.0944,-3.5018,0;3.0943,-3.5046,0;3.0971,-2.5046,0;2.0971,-2.5018,0;.8678,2.0138,0;-.4327,-.2506,0;

Duplicates DB12433

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12433.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12433.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12433.sdf

Formula	C₁₄H₁₆N₂O₄
MW	276.29
InChIKey	ARJKMWXLIHZLQZ-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.5
logP	1.2924
PSA	95.93
MR	75.1594
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.69878
PM7_Total_Energy_ev	-3489.18192
PM7_Electronic_Energy_ev	-23517.34908
PM7_Dipole_Debye	1.0279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.052
PM7_LUMO_Energy_ev	-1.35
PM7_COSMO_Area_square_ang	292.37
PM7_COSMO_Volue_cubic_ang	323.11
PM7_Electron_Affinity_ev	1.35
PM7_Ionization_Energy_ev	10.052
PM7_Energy_Gap_ev	8.702
PM7_Global_Hardness_ev	4.351
PM7_Global_Softness_ev	0.22983222247759136
PM7_Chemical_Potential_ev	-5.701
PM7_Electronigativity_ev	5.701
PM7_Back_Donation_Energy_ev	-1.08775
PM7_Electrophilicity_ev	3.734934612732705
OPENEYE_Name	5-[3-(1-methylcyclopropyl)propyl]-1~{H}-pyrano[2,3-d]pyrimidine-2,4,7-trione
SMILES	c1c(c2c([nH]c(=O)[nH]c2=O)oc1=O)CCCC3(CC3)C
Canonical_SMILES	O=c1cc(CCCC2(C)CC2)c2c(o1)[nH]c(=O)[nH]c2=O
InChI	1/C14H16N2O4/c1-14(5-6-14)4-2-3-8-7-9(17)20-12-10(8)11(18)15-13(19)16-12/h7H,2-6H2,1H3,(H2,15,16,18,19)/f/h15-16H
InChI_3D	1S/C14H16N2O4/c1-14(5-6-14)4-2-3-8-7-9(17)20-12-10(8)11(18)15-13(19)16-12/h7H,2-6H2,1H3,(H2,15,16,18,19)
AuxInfo	1/1/N:11,14,12,13,8,9,1,3,6,2,5,4,7,10,16,15,18,17,19,20/E:(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s2;s1;;;s8;s8s9;s10;s3;s10;s12s13;s4s7;s5s7;d5;d6;d7;s4s6;s1;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:3.4761,-.0036,0;1.736,-.0012,0;2.6026,-.5032,0;1.7374,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;0,1.0057,0;2.931,-6.1951,0;3.5756,-5.4306,0;2.5895,-5.2532,0;1.6044,-5.4248,0;2.5998,-1.5032,0;2.5943,-3.5032,0;2.5971,-2.5032,0;.868,1.5138,0;;.8675,-1.4978,0;4.3446,1.5014,0;-.8675,1.5031,0;2.6052,1.5109,0;3.9084,-.2548,0;3.2516,-6.5788,0;2.4975,-6.4444,0;3.7481,-4.9613,0;4.0079,-5.6818,0;1.6902,-5.9174,0;1.5186,-4.9323,0;1.1118,-5.5107,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.0944,-3.5018,0;3.0943,-3.5046,0;3.0971,-2.5046,0;2.0971,-2.5018,0;.8678,2.0138,0;-.4327,-.2506,0;
Duplicates	DB12433
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12433.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12433.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12433.sdf