CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01418_s0_t1 (1593)

Formula C₁₉H₁₄NO₆

MW 352.32

InChIKey VABCILAOYCMVPS-RPPRIGKMNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 4.041

PSA 113.33

MR 97.403

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.48351

PM7_Total_Energy_ev -4480.07328

PM7_Electronic_Energy_ev -32971.09175

PM7_Dipole_Debye 3.67064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.427

PM7_LUMO_Energy_ev 1.406

PM7_COSMO_Area_square_ang 340.36

PM7_COSMO_Volue_cubic_ang 393.99

PM7_Electron_Affinity_ev -1.406

PM7_Ionization_Energy_ev 5.427

PM7_Energy_Gap_ev 6.833

PM7_Global_Hardness_ev 3.4165

PM7_Global_Softness_ev 0.2926972047416947

PM7_Chemical_Potential_ev -2.0105

PM7_Electronigativity_ev 2.0105

PM7_Back_Donation_Energy_ev -0.854125

PM7_Electrophilicity_ev 0.5915571857163764

OPENEYE_Name 3-[(1~{R})-1-(4-nitrophenyl)-3-oxo-butyl]-2-oxo-chromen-4-olate

SMILES c1ccc2c(c1)c(c(c(=O)o2)C(c3ccc(cc3)N(=O)=O)CC(=O)C)[O-]

Canonical_SMILES CC(=O)C[C@@H](c1c(=O)oc2c(c1O)cccc2)c1ccc(cc1)N(=O)=O

InChI 1/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3/p-1/fC19H14NO6/h22h/q-1

InChI_3D 1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3/t15-/m1/s1

AuxInfo 1/1/N:17,1,2,3,8,4,5,6,7,18,16,10,11,9,19,12,14,13,15,20,23,26,22,21,24,25/E:(6,7)(8,9)(24,25)/F:m/E:m/CRV:20.5/rA:40cCCCCCCCCCCCCCCCCCCCNOOOOOO-HHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s9;d13;s14;;s16;s16;s10s14s18;s11;d20;d15;d16;d20;s12s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s19;/rC:;0,1.0057,0;.868,-.4978,0;7.3684,-1.2615,0;6.4969,-2.7617,0;8.2376,-1.7664,0;7.3661,-3.2666,0;.868,1.5138,0;1.736,-.0012,0;6.5025,-1.7617,0;8.2409,-2.7716,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.9847,-2.612,0;4.4823,-3.4794,0;4.487,-1.7473,0;4.9893,-.8827,0;9.1055,-3.2739,0;9.9729,-2.7762,0;4.3446,1.5014,0;2.9847,-2.6093,0;9.1029,-4.2739,0;2.6052,1.5109,0;2.5998,-1.5032,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;7.369,-.7615,0;6.0629,-3.0099,0;8.6706,-1.5163,0;7.3633,-3.7666,0;.8678,2.0138,0;4.0487,-3.7282,0;4.916,-3.2305,0;4.7312,-3.9131,0;4.0546,-1.4962,0;4.9193,-1.9985,0;5.2405,-.4503,0;

Duplicates DB01418_s0_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01418_s0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01418_s0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01418_s0_t1.sdf

Formula	C₁₉H₁₄NO₆
MW	352.32
InChIKey	VABCILAOYCMVPS-RPPRIGKMNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	4.041
PSA	113.33
MR	97.403
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.48351
PM7_Total_Energy_ev	-4480.07328
PM7_Electronic_Energy_ev	-32971.09175
PM7_Dipole_Debye	3.67064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.427
PM7_LUMO_Energy_ev	1.406
PM7_COSMO_Area_square_ang	340.36
PM7_COSMO_Volue_cubic_ang	393.99
PM7_Electron_Affinity_ev	-1.406
PM7_Ionization_Energy_ev	5.427
PM7_Energy_Gap_ev	6.833
PM7_Global_Hardness_ev	3.4165
PM7_Global_Softness_ev	0.2926972047416947
PM7_Chemical_Potential_ev	-2.0105
PM7_Electronigativity_ev	2.0105
PM7_Back_Donation_Energy_ev	-0.854125
PM7_Electrophilicity_ev	0.5915571857163764
OPENEYE_Name	3-[(1~{R})-1-(4-nitrophenyl)-3-oxo-butyl]-2-oxo-chromen-4-olate
SMILES	c1ccc2c(c1)c(c(c(=O)o2)C(c3ccc(cc3)N(=O)=O)CC(=O)C)[O-]
Canonical_SMILES	CC(=O)C[C@@H](c1c(=O)oc2c(c1O)cccc2)c1ccc(cc1)N(=O)=O
InChI	1/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3/p-1/fC19H14NO6/h22h/q-1
InChI_3D	1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3/t15-/m1/s1
AuxInfo	1/1/N:17,1,2,3,8,4,5,6,7,18,16,10,11,9,19,12,14,13,15,20,23,26,22,21,24,25/E:(6,7)(8,9)(24,25)/F:m/E:m/CRV:20.5/rA:40cCCCCCCCCCCCCCCCCCCCNOOOOOO-HHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s9;d13;s14;;s16;s16;s10s14s18;s11;d20;d15;d16;d20;s12s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s19;/rC:;0,1.0057,0;.868,-.4978,0;7.3684,-1.2615,0;6.4969,-2.7617,0;8.2376,-1.7664,0;7.3661,-3.2666,0;.868,1.5138,0;1.736,-.0012,0;6.5025,-1.7617,0;8.2409,-2.7716,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.9847,-2.612,0;4.4823,-3.4794,0;4.487,-1.7473,0;4.9893,-.8827,0;9.1055,-3.2739,0;9.9729,-2.7762,0;4.3446,1.5014,0;2.9847,-2.6093,0;9.1029,-4.2739,0;2.6052,1.5109,0;2.5998,-1.5032,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;7.369,-.7615,0;6.0629,-3.0099,0;8.6706,-1.5163,0;7.3633,-3.7666,0;.8678,2.0138,0;4.0487,-3.7282,0;4.916,-3.2305,0;4.7312,-3.9131,0;4.0546,-1.4962,0;4.9193,-1.9985,0;5.2405,-.4503,0;
Duplicates	DB01418_s0_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01418_s0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01418_s0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01418_s0_t1.sdf