CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34457 (10967)

Formula C₁₆H₁₆N₂O₄

MW 300.31

InChIKey WBSMIPAMAXNXFS-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 3.9339

PSA 95.15

MR 85.63

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.22436

PM7_Total_Energy_ev -3732.27544

PM7_Electronic_Energy_ev -25644.55789

PM7_Dipole_Debye 6.94025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.186

PM7_LUMO_Energy_ev -1.077

PM7_COSMO_Area_square_ang 315.76

PM7_COSMO_Volue_cubic_ang 354.31

PM7_Electron_Affinity_ev 1.077

PM7_Ionization_Energy_ev 9.186

PM7_Energy_Gap_ev 8.109

PM7_Global_Hardness_ev 4.0545

PM7_Global_Softness_ev 0.24663953631767171

PM7_Chemical_Potential_ev -5.1315

PM7_Electronigativity_ev 5.1315

PM7_Back_Donation_Energy_ev -1.013625

PM7_Electrophilicity_ev 3.2472921753607102

OPENEYE_Name 5-nitro-2-(3-phenylpropylamino)benzoic acid

SMILES c1ccc(cc1)CCCNc2ccc(cc2C(=O)O)N(=O)=O

Canonical_SMILES OC(=O)c1cc(ccc1NCCCc1ccccc1)N(=O)=O

InChI 1/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)/f/h19H

InChI_3D 1S/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)

AuxInfo 1/1/N:1,2,3,15,4,5,14,6,7,16,8,10,11,9,12,13,17,18,19,22,20,21/E:(2,3)(5,6)(19,20)(21,22)/F:1,2,3,15,4,5,14,6,7,16,8,10,11,9,12,13,17,18,22,19,20,21/E:(2,3)(5,6)(21,22)/CRV:18.5/rA:38nCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;s9;s10;s14;s15;s12s16;s11;d13;d18;d18;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.61,6.5156,0;1.7395,6.013,0;1.7425,8.0181,0;.872,7.5155,0;0,2.0104,0;2.6071,7.5156,0;.866,6.5104,0;.0074,8.0181,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;3.4731,8.0156,0;.0104,9.0181,0;3.4731,9.0156,0;4.3391,7.5156,0;-.8601,7.5206,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0434,6.2662,0;1.7409,5.513,0;1.7432,8.5181,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.433,6.2604,0;-1.2924,7.7719,0;

Duplicates ChEBI34457

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34457.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34457.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34457.sdf

Formula	C₁₆H₁₆N₂O₄
MW	300.31
InChIKey	WBSMIPAMAXNXFS-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	3.9339
PSA	95.15
MR	85.63
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.22436
PM7_Total_Energy_ev	-3732.27544
PM7_Electronic_Energy_ev	-25644.55789
PM7_Dipole_Debye	6.94025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.186
PM7_LUMO_Energy_ev	-1.077
PM7_COSMO_Area_square_ang	315.76
PM7_COSMO_Volue_cubic_ang	354.31
PM7_Electron_Affinity_ev	1.077
PM7_Ionization_Energy_ev	9.186
PM7_Energy_Gap_ev	8.109
PM7_Global_Hardness_ev	4.0545
PM7_Global_Softness_ev	0.24663953631767171
PM7_Chemical_Potential_ev	-5.1315
PM7_Electronigativity_ev	5.1315
PM7_Back_Donation_Energy_ev	-1.013625
PM7_Electrophilicity_ev	3.2472921753607102
OPENEYE_Name	5-nitro-2-(3-phenylpropylamino)benzoic acid
SMILES	c1ccc(cc1)CCCNc2ccc(cc2C(=O)O)N(=O)=O
Canonical_SMILES	OC(=O)c1cc(ccc1NCCCc1ccccc1)N(=O)=O
InChI	1/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)/f/h19H
InChI_3D	1S/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)
AuxInfo	1/1/N:1,2,3,15,4,5,14,6,7,16,8,10,11,9,12,13,17,18,19,22,20,21/E:(2,3)(5,6)(19,20)(21,22)/F:1,2,3,15,4,5,14,6,7,16,8,10,11,9,12,13,17,18,22,19,20,21/E:(2,3)(5,6)(21,22)/CRV:18.5/rA:38nCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;s9;s10;s14;s15;s12s16;s11;d13;d18;d18;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.61,6.5156,0;1.7395,6.013,0;1.7425,8.0181,0;.872,7.5155,0;0,2.0104,0;2.6071,7.5156,0;.866,6.5104,0;.0074,8.0181,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;3.4731,8.0156,0;.0104,9.0181,0;3.4731,9.0156,0;4.3391,7.5156,0;-.8601,7.5206,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0434,6.2662,0;1.7409,5.513,0;1.7432,8.5181,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.433,6.2604,0;-1.2924,7.7719,0;
Duplicates	ChEBI34457
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34457.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34457.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34457.sdf