CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191019 (104884)

Formula C₁₈H₁₇NO₆

MW 343.34

InChIKey HUBVPPBIEOCMIE-YGZLFCMANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 2.8325

PSA 105.09

MR 92.333

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.6119

PM7_Total_Energy_ev -4397.19642

PM7_Electronic_Energy_ev -32183.38399

PM7_Dipole_Debye 1.86507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.818

PM7_LUMO_Energy_ev -1.093

PM7_COSMO_Area_square_ang 344.23

PM7_COSMO_Volue_cubic_ang 396.09

PM7_Electron_Affinity_ev 1.093

PM7_Ionization_Energy_ev 8.818

PM7_Energy_Gap_ev 7.725

PM7_Global_Hardness_ev 3.8625

PM7_Global_Softness_ev 0.2588996763754045

PM7_Chemical_Potential_ev -4.9555

PM7_Electronigativity_ev 4.9555

PM7_Back_Donation_Energy_ev -0.965625

PM7_Electrophilicity_ev 3.1788971197411002

OPENEYE_Name 2-[[(~{Z})-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-hydroxy-benzoic acid

SMILES c1cc(c(c(c1)O)NC(=O)C=Cc2ccc(c(c2)OC)OC)C(=O)O

Canonical_SMILES COc1ccc(cc1OC)/C=CC(=O)Nc1c(O)cccc1C(=O)O

InChI 1/C18H17NO6/c1-24-14-8-6-11(10-15(14)25-2)7-9-16(21)19-17-12(18(22)23)4-3-5-13(17)20/h3-10,20H,1-2H3,(H,19,21)(H,22,23)/f/h19,22H

InChI_3D 1S/C18H17NO6/c1-24-14-8-6-11(10-15(14)25-2)7-9-16(21)19-17-12(18(22)23)4-3-5-13(17)20/h3-10,20H,1-2H3,(H,19,21)(H,22,23)/b9-7-

AuxInfo 1/1/N:17,18,1,2,4,3,13,5,14,6,7,8,10,11,12,16,9,15,19,22,21,20,23,24,25/E:(22,23)/F:17,18,1,2,4,3,13,5,14,6,7,8,10,11,12,16,9,15,19,22,21,23,20,24,25/rA:42nCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s3d6;s2;d8;d4s9;s5;s6d11;s7;w13;s8;s14;;;s9s16;d15;d16;s10;s15;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s17;s18;s18;s18;s19;s22;s23;/rC:-.8675,.4975,0;;3.4803,5.995,0;-.8675,1.5027,0;4.3456,6.4963,0;4.3457,4.4911,0;3.4759,4.995,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;5.2154,5.9924,0;5.2198,4.9872,0;2.6084,4.4976,0;2.6054,3.4976,0;1.7328,-.0038,0;1.7379,3.0001,0;6.0793,7.4936,0;6.9519,4.9846,0;1.735,2.0001,0;1.7313,-1.0038,0;.8734,3.5027,0;0,3.0104,0;2.5995,.495,0;6.0807,6.4936,0;6.0851,4.4859,0;-1.3001,.2469,0;0,-.5,0;3.0477,6.2457,0;-1.3012,1.7514,0;4.3457,6.9963,0;4.3434,3.9911,0;2.1761,4.7489,0;3.0377,3.2463,0;6.5793,7.4943,0;5.5793,7.4929,0;6.0785,7.9936,0;7.2012,4.5512,0;6.7025,5.418,0;7.3853,5.234,0;2.1673,1.7489,0;-.433,3.2604,0;3.0322,.2444,0;

Duplicates ChEBI191019

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191019.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191019.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191019.sdf

Formula	C₁₈H₁₇NO₆
MW	343.34
InChIKey	HUBVPPBIEOCMIE-YGZLFCMANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	2.8325
PSA	105.09
MR	92.333
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.6119
PM7_Total_Energy_ev	-4397.19642
PM7_Electronic_Energy_ev	-32183.38399
PM7_Dipole_Debye	1.86507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.818
PM7_LUMO_Energy_ev	-1.093
PM7_COSMO_Area_square_ang	344.23
PM7_COSMO_Volue_cubic_ang	396.09
PM7_Electron_Affinity_ev	1.093
PM7_Ionization_Energy_ev	8.818
PM7_Energy_Gap_ev	7.725
PM7_Global_Hardness_ev	3.8625
PM7_Global_Softness_ev	0.2588996763754045
PM7_Chemical_Potential_ev	-4.9555
PM7_Electronigativity_ev	4.9555
PM7_Back_Donation_Energy_ev	-0.965625
PM7_Electrophilicity_ev	3.1788971197411002
OPENEYE_Name	2-[[(~{Z})-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-hydroxy-benzoic acid
SMILES	c1cc(c(c(c1)O)NC(=O)C=Cc2ccc(c(c2)OC)OC)C(=O)O
Canonical_SMILES	COc1ccc(cc1OC)/C=CC(=O)Nc1c(O)cccc1C(=O)O
InChI	1/C18H17NO6/c1-24-14-8-6-11(10-15(14)25-2)7-9-16(21)19-17-12(18(22)23)4-3-5-13(17)20/h3-10,20H,1-2H3,(H,19,21)(H,22,23)/f/h19,22H
InChI_3D	1S/C18H17NO6/c1-24-14-8-6-11(10-15(14)25-2)7-9-16(21)19-17-12(18(22)23)4-3-5-13(17)20/h3-10,20H,1-2H3,(H,19,21)(H,22,23)/b9-7-
AuxInfo	1/1/N:17,18,1,2,4,3,13,5,14,6,7,8,10,11,12,16,9,15,19,22,21,20,23,24,25/E:(22,23)/F:17,18,1,2,4,3,13,5,14,6,7,8,10,11,12,16,9,15,19,22,21,23,20,24,25/rA:42nCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s3d6;s2;d8;d4s9;s5;s6d11;s7;w13;s8;s14;;;s9s16;d15;d16;s10;s15;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s17;s18;s18;s18;s19;s22;s23;/rC:-.8675,.4975,0;;3.4803,5.995,0;-.8675,1.5027,0;4.3456,6.4963,0;4.3457,4.4911,0;3.4759,4.995,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;5.2154,5.9924,0;5.2198,4.9872,0;2.6084,4.4976,0;2.6054,3.4976,0;1.7328,-.0038,0;1.7379,3.0001,0;6.0793,7.4936,0;6.9519,4.9846,0;1.735,2.0001,0;1.7313,-1.0038,0;.8734,3.5027,0;0,3.0104,0;2.5995,.495,0;6.0807,6.4936,0;6.0851,4.4859,0;-1.3001,.2469,0;0,-.5,0;3.0477,6.2457,0;-1.3012,1.7514,0;4.3457,6.9963,0;4.3434,3.9911,0;2.1761,4.7489,0;3.0377,3.2463,0;6.5793,7.4943,0;5.5793,7.4929,0;6.0785,7.9936,0;7.2012,4.5512,0;6.7025,5.418,0;7.3853,5.234,0;2.1673,1.7489,0;-.433,3.2604,0;3.0322,.2444,0;
Duplicates	ChEBI191019
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191019.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191019.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191019.sdf