CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01418_s0_t0 (1592)

Formula C₁₉H₁₅NO₆

MW 353.33

InChIKey VABCILAOYCMVPS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 3.9324

PSA 117.17

MR 95.8225

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.19889

PM7_Total_Energy_ev -4490.75623

PM7_Electronic_Energy_ev -33463.60481

PM7_Dipole_Debye 7.70951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.829

PM7_LUMO_Energy_ev -1.268

PM7_COSMO_Area_square_ang 343.19

PM7_COSMO_Volue_cubic_ang 392.82

PM7_Electron_Affinity_ev 1.268

PM7_Ionization_Energy_ev 9.829

PM7_Energy_Gap_ev 8.561

PM7_Global_Hardness_ev 4.2805

PM7_Global_Softness_ev 0.2336175680411167

PM7_Chemical_Potential_ev -5.5485

PM7_Electronigativity_ev 5.5485

PM7_Back_Donation_Energy_ev -1.070125

PM7_Electrophilicity_ev 3.59605796635907

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

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

InChI_3D 1S/C19H16NO6/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,(H,24,25)/t15-/m1/s1

AuxInfo 1/0/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)/CRV:20.5/rA:41cCCCCCCCCCCCCCCCCCCCN+O-OOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s9;d13;s14;;s16;s16;s10s14s18;s11;s20;d15;d16;d20;s12s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s19;s26;/rC:;0,1.0057,0;.868,-.4978,0;6.4969,-2.7617,0;7.3684,-1.2615,0;7.3661,-3.2666,0;8.2376,-1.7664,0;.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;5.9939,.8467,0;6.9939,.844,0;5.4916,-.018,0;4.9893,-.8827,0;9.1055,-3.2739,0;9.1029,-4.2739,0;4.3446,1.5014,0;5.4962,1.7141,0;9.9729,-2.7762,0;2.6052,1.5109,0;2.5998,-1.5032,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;6.0629,-3.0099,0;7.369,-.7615,0;7.3633,-3.7666,0;8.6706,-1.5163,0;.8678,2.0138,0;6.9953,1.344,0;6.9926,.344,0;7.4939,.8427,0;5.0593,.2332,0;5.924,-.2691,0;4.7381,-1.315,0;3.0322,-1.7544,0;

Duplicates DB01418_s0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01418_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01418_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01418_s0_t0.sdf

Formula	C₁₉H₁₅NO₆
MW	353.33
InChIKey	VABCILAOYCMVPS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	3.9324
PSA	117.17
MR	95.8225
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.19889
PM7_Total_Energy_ev	-4490.75623
PM7_Electronic_Energy_ev	-33463.60481
PM7_Dipole_Debye	7.70951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.829
PM7_LUMO_Energy_ev	-1.268
PM7_COSMO_Area_square_ang	343.19
PM7_COSMO_Volue_cubic_ang	392.82
PM7_Electron_Affinity_ev	1.268
PM7_Ionization_Energy_ev	9.829
PM7_Energy_Gap_ev	8.561
PM7_Global_Hardness_ev	4.2805
PM7_Global_Softness_ev	0.2336175680411167
PM7_Chemical_Potential_ev	-5.5485
PM7_Electronigativity_ev	5.5485
PM7_Back_Donation_Energy_ev	-1.070125
PM7_Electrophilicity_ev	3.59605796635907
OPENEYE_Name	4-hydroxy-3-[(1~{R})-1-(4-nitrophenyl)-3-oxo-butyl]chromen-2-one
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
InChI_3D	1S/C19H16NO6/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,(H,24,25)/t15-/m1/s1
AuxInfo	1/0/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)/CRV:20.5/rA:41cCCCCCCCCCCCCCCCCCCCN+O-OOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s9;d13;s14;;s16;s16;s10s14s18;s11;s20;d15;d16;d20;s12s15;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s19;s26;/rC:;0,1.0057,0;.868,-.4978,0;6.4969,-2.7617,0;7.3684,-1.2615,0;7.3661,-3.2666,0;8.2376,-1.7664,0;.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;5.9939,.8467,0;6.9939,.844,0;5.4916,-.018,0;4.9893,-.8827,0;9.1055,-3.2739,0;9.1029,-4.2739,0;4.3446,1.5014,0;5.4962,1.7141,0;9.9729,-2.7762,0;2.6052,1.5109,0;2.5998,-1.5032,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;6.0629,-3.0099,0;7.369,-.7615,0;7.3633,-3.7666,0;8.6706,-1.5163,0;.8678,2.0138,0;6.9953,1.344,0;6.9926,.344,0;7.4939,.8427,0;5.0593,.2332,0;5.924,-.2691,0;4.7381,-1.315,0;3.0322,-1.7544,0;
Duplicates	DB01418_s0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01418_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01418_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01418_s0_t0.sdf