CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06159_t0 (5683)

Formula C₂₀H₁₅N₃O₆

MW 393.36

InChIKey VHXNKPBCCMUMSW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.04

logP 2.4024

PSA 131.08

MR 102.556

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.2113

PM7_Total_Energy_ev -4985.38495

PM7_Electronic_Energy_ev -38924.41384

PM7_Dipole_Debye 5.14382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.483

PM7_LUMO_Energy_ev -2.36

PM7_COSMO_Area_square_ang 362.94

PM7_COSMO_Volue_cubic_ang 418.01

PM7_Electron_Affinity_ev 2.36

PM7_Ionization_Energy_ev 9.483

PM7_Energy_Gap_ev 7.123

PM7_Global_Hardness_ev 3.5615

PM7_Global_Softness_ev 0.2807805699845571

PM7_Chemical_Potential_ev -5.9215

PM7_Electronigativity_ev 5.9215

PM7_Back_Donation_Energy_ev -0.890375

PM7_Electrophilicity_ev 4.922667731292995

OPENEYE_Name (19~{S})-19-ethyl-19-hydroxy-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

SMILES c1cc2c(cc3c(n2)-c4cc5c(c(=O)n4C3)COC(=O)C5(CC)O)c(c1)[N+](=O)[O-]

Canonical_SMILES CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4cccc(c4cc3Cn1c2=O)[N](=O)O

InChI 1/C20H15N3O6/c1-2-20(26)13-7-16-17-10(8-22(16)18(24)12(13)9-29-19(20)25)6-11-14(21-17)4-3-5-15(11)23(27)28/h3-7,26H,2,8-9H2,1H3

InChI_3D 1S/C20H16N3O6/c1-2-20(26)13-7-16-17-10(8-22(16)18(24)12(13)9-29-19(20)25)6-11-14(21-17)4-3-5-15(11)23(27)28/h3-7,26H,2,8-9H2,1H3,(H,27,28)/t20-/m0/s1

AuxInfo 1/0/N:19,20,1,2,3,4,10,16,17,6,5,13,12,7,8,11,9,14,15,18,21,22,23,25,26,29,24,27,28/E:(27,28)/CRV:23.5/rA:44cCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2s5;d3s5;d6;;s9d10;s10;d12;s13;;s6;s13;s12s15;;s18s19;d7s9;s11s14s16;s8;s23;d14;d15;d23;s15s17;s18;s1;s2;s3;s4;s10;s16;s16;s17;s17;s19;s19;s19;s20;s20;s29;/rC:-.0014,-1.009,0;.8704,-1.5127,0;;2.6073,.5096,0;1.7408,.0045,0;3.4805,.013,0;1.7418,-1.004,0;.8682,.5035,0;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;.8652,1.5035,0;-.0024,2.0009,0;6.0805,1.5202,0;9.576,-1.466,0;1.7297,2.0061,0;8.6966,.0402,0;7.1974,-2.2516,0;-.4346,-1.2586,0;.8715,-2.0127,0;-.4331,.2499,0;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;8.5871,-3.1395,0;9.3494,-2.4923,0;7.3711,-2.7204,0;

Duplicates DB06159_t0;DB06159_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06159_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06159_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06159_t0.sdf

Formula	C₂₀H₁₅N₃O₆
MW	393.36
InChIKey	VHXNKPBCCMUMSW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.04
logP	2.4024
PSA	131.08
MR	102.556
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.2113
PM7_Total_Energy_ev	-4985.38495
PM7_Electronic_Energy_ev	-38924.41384
PM7_Dipole_Debye	5.14382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.483
PM7_LUMO_Energy_ev	-2.36
PM7_COSMO_Area_square_ang	362.94
PM7_COSMO_Volue_cubic_ang	418.01
PM7_Electron_Affinity_ev	2.36
PM7_Ionization_Energy_ev	9.483
PM7_Energy_Gap_ev	7.123
PM7_Global_Hardness_ev	3.5615
PM7_Global_Softness_ev	0.2807805699845571
PM7_Chemical_Potential_ev	-5.9215
PM7_Electronigativity_ev	5.9215
PM7_Back_Donation_Energy_ev	-0.890375
PM7_Electrophilicity_ev	4.922667731292995
OPENEYE_Name	(19~{S})-19-ethyl-19-hydroxy-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
SMILES	c1cc2c(cc3c(n2)-c4cc5c(c(=O)n4C3)COC(=O)C5(CC)O)c(c1)[N+](=O)[O-]
Canonical_SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4cccc(c4cc3Cn1c2=O)[N](=O)O
InChI	1/C20H15N3O6/c1-2-20(26)13-7-16-17-10(8-22(16)18(24)12(13)9-29-19(20)25)6-11-14(21-17)4-3-5-15(11)23(27)28/h3-7,26H,2,8-9H2,1H3
InChI_3D	1S/C20H16N3O6/c1-2-20(26)13-7-16-17-10(8-22(16)18(24)12(13)9-29-19(20)25)6-11-14(21-17)4-3-5-15(11)23(27)28/h3-7,26H,2,8-9H2,1H3,(H,27,28)/t20-/m0/s1
AuxInfo	1/0/N:19,20,1,2,3,4,10,16,17,6,5,13,12,7,8,11,9,14,15,18,21,22,23,25,26,29,24,27,28/E:(27,28)/CRV:23.5/rA:44cCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2s5;d3s5;d6;;s9d10;s10;d12;s13;;s6;s13;s12s15;;s18s19;d7s9;s11s14s16;s8;s23;d14;d15;d23;s15s17;s18;s1;s2;s3;s4;s10;s16;s16;s17;s17;s19;s19;s19;s20;s20;s29;/rC:-.0014,-1.009,0;.8704,-1.5127,0;;2.6073,.5096,0;1.7408,.0045,0;3.4805,.013,0;1.7418,-1.004,0;.8682,.5035,0;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;.8652,1.5035,0;-.0024,2.0009,0;6.0805,1.5202,0;9.576,-1.466,0;1.7297,2.0061,0;8.6966,.0402,0;7.1974,-2.2516,0;-.4346,-1.2586,0;.8715,-2.0127,0;-.4331,.2499,0;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;8.5871,-3.1395,0;9.3494,-2.4923,0;7.3711,-2.7204,0;
Duplicates	DB06159_t0;DB06159_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06159_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06159_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06159_t0.sdf