CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03368 (3653)

Formula C₁₇H₁₄N₂O₄

MW 310.31

InChIKey RTBMLCLTYAPKIF-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

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 2.3

logP 2.7602

PSA 84.5

MR 89.3434

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.22403

PM7_Total_Energy_ev -3830.76697

PM7_Electronic_Energy_ev -26998.56792

PM7_Dipole_Debye 1.24359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.389

PM7_LUMO_Energy_ev -0.741

PM7_COSMO_Area_square_ang 313.21

PM7_COSMO_Volue_cubic_ang 353.99

PM7_Electron_Affinity_ev 0.741

PM7_Ionization_Energy_ev 9.389

PM7_Energy_Gap_ev 8.648

PM7_Global_Hardness_ev 4.324

PM7_Global_Softness_ev 0.23126734505087881

PM7_Chemical_Potential_ev -5.065

PM7_Electronigativity_ev 5.065

PM7_Back_Donation_Energy_ev -1.081

PM7_Electrophilicity_ev 2.966492252543941

OPENEYE_Name 5-methyl-5-(4-phenoxyphenyl)hexahydropyrimidine-2,4,6-trione

SMILES c1ccc(cc1)Oc2ccc(cc2)C3(C(=O)NC(=O)NC3=O)C

Canonical_SMILES O=C1NC(=O)C(C(=O)N1)(C)c1ccc(cc1)Oc1ccccc1

InChI 1/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)/f/h18-19H

InChI_3D 1S/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)

AuxInfo 1/1/N:17,1,2,3,6,7,4,5,8,9,10,11,12,13,14,15,16,18,19,20,21,22,23/E:(3,4)(5,6)(7,8)(9,10)(14,15)(18,19)(20,21)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;;s10s13s14;s16;s13s15;s14s15;d13;d14;d15;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s19;/rC:-5.322,-5.1361,0;-4.9844,-4.1948,0;-4.68,-5.9029,0;.0509,-2.4086,0;-1.5805,-1.8182,0;-3.9948,-4.0184,0;-3.6904,-5.7265,0;-.2911,-3.3538,0;-1.9226,-2.7634,0;-.5955,-1.6456,0;-3.3428,-4.7834,0;-1.2796,-3.536,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-1.7237,.3023,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.6199,-4.4763,0;-5.8142,-5.2239,0;-5.307,-3.8128,0;-4.8508,-6.3728,0;.543,-2.3201,0;-1.9021,-1.4353,0;-3.826,-3.5477,0;-3.3694,-6.1099,0;.0321,-3.7353,0;-2.4151,-2.8497,0;-1.8101,-.1902,0;-1.6373,.7948,0;-2.2162,.3887,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates DB03368

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03368.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03368.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03368.sdf

Formula	C₁₇H₁₄N₂O₄
MW	310.31
InChIKey	RTBMLCLTYAPKIF-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
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	2.3
logP	2.7602
PSA	84.5
MR	89.3434
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.22403
PM7_Total_Energy_ev	-3830.76697
PM7_Electronic_Energy_ev	-26998.56792
PM7_Dipole_Debye	1.24359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.389
PM7_LUMO_Energy_ev	-0.741
PM7_COSMO_Area_square_ang	313.21
PM7_COSMO_Volue_cubic_ang	353.99
PM7_Electron_Affinity_ev	0.741
PM7_Ionization_Energy_ev	9.389
PM7_Energy_Gap_ev	8.648
PM7_Global_Hardness_ev	4.324
PM7_Global_Softness_ev	0.23126734505087881
PM7_Chemical_Potential_ev	-5.065
PM7_Electronigativity_ev	5.065
PM7_Back_Donation_Energy_ev	-1.081
PM7_Electrophilicity_ev	2.966492252543941
OPENEYE_Name	5-methyl-5-(4-phenoxyphenyl)hexahydropyrimidine-2,4,6-trione
SMILES	c1ccc(cc1)Oc2ccc(cc2)C3(C(=O)NC(=O)NC3=O)C
Canonical_SMILES	O=C1NC(=O)C(C(=O)N1)(C)c1ccc(cc1)Oc1ccccc1
InChI	1/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)/f/h18-19H
InChI_3D	1S/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)
AuxInfo	1/1/N:17,1,2,3,6,7,4,5,8,9,10,11,12,13,14,15,16,18,19,20,21,22,23/E:(3,4)(5,6)(7,8)(9,10)(14,15)(18,19)(20,21)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;;s10s13s14;s16;s13s15;s14s15;d13;d14;d15;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s19;/rC:-5.322,-5.1361,0;-4.9844,-4.1948,0;-4.68,-5.9029,0;.0509,-2.4086,0;-1.5805,-1.8182,0;-3.9948,-4.0184,0;-3.6904,-5.7265,0;-.2911,-3.3538,0;-1.9226,-2.7634,0;-.5955,-1.6456,0;-3.3428,-4.7834,0;-1.2796,-3.536,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;-1.7237,.3023,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.6199,-4.4763,0;-5.8142,-5.2239,0;-5.307,-3.8128,0;-4.8508,-6.3728,0;.543,-2.3201,0;-1.9021,-1.4353,0;-3.826,-3.5477,0;-3.3694,-6.1099,0;.0321,-3.7353,0;-2.4151,-2.8497,0;-1.8101,-.1902,0;-1.6373,.7948,0;-2.2162,.3887,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	DB03368
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03368.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03368.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03368.sdf