CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12445_t0 (10206)

Formula C₁₆H₁₃NO₇

MW 331.28

InChIKey IOJUJUOXKXMJNF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 2.954

PSA 111.49

MR 81.917

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.95959

PM7_Total_Energy_ev -4389.52263

PM7_Electronic_Energy_ev -30698.02931

PM7_Dipole_Debye 3.21564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.924

PM7_LUMO_Energy_ev -0.922

PM7_COSMO_Area_square_ang 323.69

PM7_COSMO_Volue_cubic_ang 373.43

PM7_Electron_Affinity_ev 0.922

PM7_Ionization_Energy_ev 9.924

PM7_Energy_Gap_ev 9.002

PM7_Global_Hardness_ev 4.501

PM7_Global_Softness_ev 0.22217285047767163

PM7_Chemical_Potential_ev -5.423

PM7_Electronigativity_ev 5.423

PM7_Back_Donation_Energy_ev -1.12525

PM7_Electrophilicity_ev 3.2669327927127303

OPENEYE_Name [3-(nitrooxymethyl)phenyl] 2-acetoxybenzoate

SMILES c1ccc(c(c1)C(=O)Oc2cccc(c2)CO[N+](=O)[O-])OC(=O)C

Canonical_SMILES CC(=O)Oc1ccccc1C(=O)Oc1cccc(c1)CO[N](=O)O

InChI 1/C16H13NO7/c1-11(18)23-15-8-3-2-7-14(15)16(19)24-13-6-4-5-12(9-13)10-22-17(20)21/h2-9H,10H2,1H3

InChI_3D 1S/C16H14NO7/c1-11(18)23-15-8-3-2-7-14(15)16(19)24-13-6-4-5-12(9-13)10-22-17(20)21/h2-9H,10H2,1H3,(H,20,21)

AuxInfo 1/0/N:15,1,2,3,5,7,4,6,8,16,14,10,11,9,12,13,17,20,19,18,21,24,23,22/E:(20,21)/CRV:17.5/rA:37nCCCCCCCCCCCCCCCCN+O-OOOOOOHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d7s8;d6s9;s9;;s14;s10;;s17;d13;d14;d17;s11s13;s12s14;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;/rC:;-.8675,.4975,0;4.3494,3.4976,0;.8675,.4975,0;4.3495,4.4976,0;-.8675,1.5027,0;3.4774,2.9976,0;2.6143,4.5027,0;.8675,1.5027,0;3.4863,5.0027,0;2.6054,3.4976,0;0,2.0104,0;1.735,2.0001,0;-.866,3.5104,0;-1.7321,3.0104,0;3.4908,6.0027,0;2.6313,7.5065,0;2.6357,8.5065,0;2.5995,1.4976,0;-.866,4.5104,0;1.7631,7.0103,0;1.7379,3.0001,0;0,3.0104,0;3.4952,7.0027,0;0,-.5,0;-1.3001,.2469,0;4.782,3.247,0;1.3001,.2469,0;4.7832,4.7464,0;-1.3012,1.7514,0;3.4774,2.4976,0;2.1828,4.7552,0;-1.9821,3.4434,0;-1.4821,2.5774,0;-2.1651,2.7604,0;2.9908,6.0049,0;3.9907,6.0005,0;

Duplicates DB12445_t0;DB12445_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12445_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12445_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12445_t0.sdf

Formula	C₁₆H₁₃NO₇
MW	331.28
InChIKey	IOJUJUOXKXMJNF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	2.954
PSA	111.49
MR	81.917
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.95959
PM7_Total_Energy_ev	-4389.52263
PM7_Electronic_Energy_ev	-30698.02931
PM7_Dipole_Debye	3.21564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.924
PM7_LUMO_Energy_ev	-0.922
PM7_COSMO_Area_square_ang	323.69
PM7_COSMO_Volue_cubic_ang	373.43
PM7_Electron_Affinity_ev	0.922
PM7_Ionization_Energy_ev	9.924
PM7_Energy_Gap_ev	9.002
PM7_Global_Hardness_ev	4.501
PM7_Global_Softness_ev	0.22217285047767163
PM7_Chemical_Potential_ev	-5.423
PM7_Electronigativity_ev	5.423
PM7_Back_Donation_Energy_ev	-1.12525
PM7_Electrophilicity_ev	3.2669327927127303
OPENEYE_Name	[3-(nitrooxymethyl)phenyl] 2-acetoxybenzoate
SMILES	c1ccc(c(c1)C(=O)Oc2cccc(c2)CO[N+](=O)[O-])OC(=O)C
Canonical_SMILES	CC(=O)Oc1ccccc1C(=O)Oc1cccc(c1)CO[N](=O)O
InChI	1/C16H13NO7/c1-11(18)23-15-8-3-2-7-14(15)16(19)24-13-6-4-5-12(9-13)10-22-17(20)21/h2-9H,10H2,1H3
InChI_3D	1S/C16H14NO7/c1-11(18)23-15-8-3-2-7-14(15)16(19)24-13-6-4-5-12(9-13)10-22-17(20)21/h2-9H,10H2,1H3,(H,20,21)
AuxInfo	1/0/N:15,1,2,3,5,7,4,6,8,16,14,10,11,9,12,13,17,20,19,18,21,24,23,22/E:(20,21)/CRV:17.5/rA:37nCCCCCCCCCCCCCCCCN+O-OOOOOOHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d7s8;d6s9;s9;;s14;s10;;s17;d13;d14;d17;s11s13;s12s14;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;/rC:;-.8675,.4975,0;4.3494,3.4976,0;.8675,.4975,0;4.3495,4.4976,0;-.8675,1.5027,0;3.4774,2.9976,0;2.6143,4.5027,0;.8675,1.5027,0;3.4863,5.0027,0;2.6054,3.4976,0;0,2.0104,0;1.735,2.0001,0;-.866,3.5104,0;-1.7321,3.0104,0;3.4908,6.0027,0;2.6313,7.5065,0;2.6357,8.5065,0;2.5995,1.4976,0;-.866,4.5104,0;1.7631,7.0103,0;1.7379,3.0001,0;0,3.0104,0;3.4952,7.0027,0;0,-.5,0;-1.3001,.2469,0;4.782,3.247,0;1.3001,.2469,0;4.7832,4.7464,0;-1.3012,1.7514,0;3.4774,2.4976,0;2.1828,4.7552,0;-1.9821,3.4434,0;-1.4821,2.5774,0;-2.1651,2.7604,0;2.9908,6.0049,0;3.9907,6.0005,0;
Duplicates	DB12445_t0;DB12445_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12445_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12445_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12445_t0.sdf