CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04690 (5012)

Formula C₂₀H₁₆N₂O₄

MW 348.36

InChIKey VSJKWCGYPAHWDS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.0796

PSA 81.42

MR 95.3148

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.82794

PM7_Total_Energy_ev -4225.23

PM7_Electronic_Energy_ev -32668.70433

PM7_Dipole_Debye 7.54313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.212

PM7_LUMO_Energy_ev -1.751

PM7_COSMO_Area_square_ang 336.79

PM7_COSMO_Volue_cubic_ang 385.57

PM7_Electron_Affinity_ev 1.751

PM7_Ionization_Energy_ev 9.212

PM7_Energy_Gap_ev 7.461

PM7_Global_Hardness_ev 3.7305

PM7_Global_Softness_ev 0.2680605816914623

PM7_Chemical_Potential_ev -5.4815

PM7_Electronigativity_ev 5.4815

PM7_Back_Donation_Energy_ev -0.932625

PM7_Electrophilicity_ev 4.027187005763302

OPENEYE_Name (19~{S})-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

SMILES c1ccc2c(c1)cc3c(n2)-c4cc5c(c(=O)n4C3)COC(=O)C5(CC)O

Canonical_SMILES CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4cc3Cn1c2=O

InChI 1/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3

InChI_3D 1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1

AuxInfo 1/0/N:19,20,1,2,3,4,5,10,16,17,6,7,13,12,8,11,9,14,15,18,21,22,23,24,26,25/rA:42cCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d5;d4s6;s7;;s9d10;s10;d12;s13;;s7;s13;s12s15;;s18s19;s8d9;s11s14s16;d14;d15;s15s17;s18;s1;s2;s3;s4;s5;s10;s16;s16;s17;s17;s19;s19;s19;s20;s20;s26;/rC:;-.0014,-1.009,0;.8682,.5035,0;.8704,-1.5127,0;2.6073,.5096,0;1.7408,.0045,0;3.4805,.013,0;1.7418,-1.004,0;3.4827,-.9957,0;6.0929,-1.4884,0;5.223,-.9888,0;6.9611,-.9837,0;6.9564,.0252,0;6.0859,.5202,0;8.7062,-.9726,0;4.3475,.5248,0;7.8213,.5337,0;7.8357,-1.4818,0;9.6155,-3.5782,0;8.9683,-2.8159,0;2.6142,-1.5052,0;5.222,.0166,0;6.0805,1.5202,0;9.576,-1.466,0;8.6966,.0402,0;7.1974,-2.2516,0;-.4331,.2499,0;-.4346,-1.2586,0;.8667,1.0035,0;.8715,-2.0127,0;2.6046,1.0096,0;6.0942,-1.9884,0;4.024,.906,0;4.6684,.9083,0;7.4966,.9139,0;8.1391,.9197,0;9.9966,-3.2546,0;9.2343,-3.9018,0;9.939,-3.9594,0;9.3494,-2.4923,0;8.5871,-3.1395,0;7.3711,-2.7204,0;

Duplicates DB04690

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04690.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04690.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04690.sdf

Formula	C₂₀H₁₆N₂O₄
MW	348.36
InChIKey	VSJKWCGYPAHWDS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.0796
PSA	81.42
MR	95.3148
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.82794
PM7_Total_Energy_ev	-4225.23
PM7_Electronic_Energy_ev	-32668.70433
PM7_Dipole_Debye	7.54313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.212
PM7_LUMO_Energy_ev	-1.751
PM7_COSMO_Area_square_ang	336.79
PM7_COSMO_Volue_cubic_ang	385.57
PM7_Electron_Affinity_ev	1.751
PM7_Ionization_Energy_ev	9.212
PM7_Energy_Gap_ev	7.461
PM7_Global_Hardness_ev	3.7305
PM7_Global_Softness_ev	0.2680605816914623
PM7_Chemical_Potential_ev	-5.4815
PM7_Electronigativity_ev	5.4815
PM7_Back_Donation_Energy_ev	-0.932625
PM7_Electrophilicity_ev	4.027187005763302
OPENEYE_Name	(19~{S})-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
SMILES	c1ccc2c(c1)cc3c(n2)-c4cc5c(c(=O)n4C3)COC(=O)C5(CC)O
Canonical_SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4cc3Cn1c2=O
InChI	1/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3
InChI_3D	1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1
AuxInfo	1/0/N:19,20,1,2,3,4,5,10,16,17,6,7,13,12,8,11,9,14,15,18,21,22,23,24,26,25/rA:42cCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d5;d4s6;s7;;s9d10;s10;d12;s13;;s7;s13;s12s15;;s18s19;s8d9;s11s14s16;d14;d15;s15s17;s18;s1;s2;s3;s4;s5;s10;s16;s16;s17;s17;s19;s19;s19;s20;s20;s26;/rC:;-.0014,-1.009,0;.8682,.5035,0;.8704,-1.5127,0;2.6073,.5096,0;1.7408,.0045,0;3.4805,.013,0;1.7418,-1.004,0;3.4827,-.9957,0;6.0929,-1.4884,0;5.223,-.9888,0;6.9611,-.9837,0;6.9564,.0252,0;6.0859,.5202,0;8.7062,-.9726,0;4.3475,.5248,0;7.8213,.5337,0;7.8357,-1.4818,0;9.6155,-3.5782,0;8.9683,-2.8159,0;2.6142,-1.5052,0;5.222,.0166,0;6.0805,1.5202,0;9.576,-1.466,0;8.6966,.0402,0;7.1974,-2.2516,0;-.4331,.2499,0;-.4346,-1.2586,0;.8667,1.0035,0;.8715,-2.0127,0;2.6046,1.0096,0;6.0942,-1.9884,0;4.024,.906,0;4.6684,.9083,0;7.4966,.9139,0;8.1391,.9197,0;9.9966,-3.2546,0;9.2343,-3.9018,0;9.939,-3.9594,0;9.3494,-2.4923,0;8.5871,-3.1395,0;7.3711,-2.7204,0;
Duplicates	DB04690
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04690.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04690.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04690.sdf