CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191746 (105502)

Formula C₁₈H₁₇NO₆

MW 343.34

InChIKey RGFLTMLKBQWTSH-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 2.24

logP 2.8325

PSA 105.09

MR 92.333

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.81255

PM7_Total_Energy_ev -4397.52543

PM7_Electronic_Energy_ev -30512.60183

PM7_Dipole_Debye 4.00184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.76

PM7_LUMO_Energy_ev -0.968

PM7_COSMO_Area_square_ang 360.73

PM7_COSMO_Volue_cubic_ang 385.62

PM7_Electron_Affinity_ev 0.968

PM7_Ionization_Energy_ev 8.76

PM7_Energy_Gap_ev 7.792

PM7_Global_Hardness_ev 3.896

PM7_Global_Softness_ev 0.25667351129363447

PM7_Chemical_Potential_ev -4.864

PM7_Electronigativity_ev 4.864

PM7_Back_Donation_Energy_ev -0.974

PM7_Electrophilicity_ev 3.0362546201232035

OPENEYE_Name 2-[[(~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoyl]amino]benzoic acid

SMILES c1ccc(c(c1)C(=O)O)NC(=O)C=Cc2cc(c(c(c2)OC)O)OC

Canonical_SMILES COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc(c1O)OC

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

InChI_3D 1S/C18H17NO6/c1-24-14-9-11(10-15(25-2)17(14)21)7-8-16(20)19-13-6-4-3-5-12(13)18(22)23/h3-10,21H,1-2H3,(H,19,20)(H,22,23)/b8-7+

AuxInfo 1/1/N:17,18,1,2,3,4,13,14,5,6,8,7,9,10,11,16,12,15,19,21,22,20,23,24,25/E:(1,2)(9,10)(14,15)(22,23)(24,25)/F:17,18,1,2,3,4,13,14,5,6,8,7,9,10,11,16,12,15,19,21,22,23,20,24,25/E:(1,2)(9,10)(14,15)(24,25)/rA:42nCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;d4s7;s5;d6;d10s11;s8;w13;s7;s14;;;s9s16;d15;d16;s12;s15;s10s17;s11s18;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s17;s18;s18;s18;s19;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-2.5996,6.5079,0;-.8646,6.5079,0;.8675,1.5027,0;-1.7321,6.0104,0;0,2.0104,0;-2.5996,7.5131,0;-.8646,7.5131,0;-1.7321,8.0208,0;-1.7321,5.0104,0;-.866,4.5104,0;1.735,2.0001,0;-.866,3.5104,0;-4.1206,9.3836,0;.0059,9.0105,0;0,3.0104,0;2.5995,1.4976,0;-1.7321,3.0104,0;-1.7321,9.0208,0;1.7379,3.0001,0;-4.1177,8.3836,0;.0029,8.0105,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-3.0322,6.2573,0;-.4319,6.2573,0;-2.1651,4.7604,0;-.433,4.7604,0;-3.6206,9.3851,0;-4.6206,9.3821,0;-4.1221,9.8836,0;-.4941,9.012,0;.5059,9.0091,0;.0074,9.5105,0;.433,3.2604,0;-2.1651,9.2708,0;2.1717,3.2489,0;

Duplicates ChEBI191746

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191746.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191746.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191746.sdf

Formula	C₁₈H₁₇NO₆
MW	343.34
InChIKey	RGFLTMLKBQWTSH-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	2.24
logP	2.8325
PSA	105.09
MR	92.333
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.81255
PM7_Total_Energy_ev	-4397.52543
PM7_Electronic_Energy_ev	-30512.60183
PM7_Dipole_Debye	4.00184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.76
PM7_LUMO_Energy_ev	-0.968
PM7_COSMO_Area_square_ang	360.73
PM7_COSMO_Volue_cubic_ang	385.62
PM7_Electron_Affinity_ev	0.968
PM7_Ionization_Energy_ev	8.76
PM7_Energy_Gap_ev	7.792
PM7_Global_Hardness_ev	3.896
PM7_Global_Softness_ev	0.25667351129363447
PM7_Chemical_Potential_ev	-4.864
PM7_Electronigativity_ev	4.864
PM7_Back_Donation_Energy_ev	-0.974
PM7_Electrophilicity_ev	3.0362546201232035
OPENEYE_Name	2-[[(~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoyl]amino]benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)NC(=O)C=Cc2cc(c(c(c2)OC)O)OC
Canonical_SMILES	COc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc(c1O)OC
InChI	1/C18H17NO6/c1-24-14-9-11(10-15(25-2)17(14)21)7-8-16(20)19-13-6-4-3-5-12(13)18(22)23/h3-10,21H,1-2H3,(H,19,20)(H,22,23)/f/h19,22H
InChI_3D	1S/C18H17NO6/c1-24-14-9-11(10-15(25-2)17(14)21)7-8-16(20)19-13-6-4-3-5-12(13)18(22)23/h3-10,21H,1-2H3,(H,19,20)(H,22,23)/b8-7+
AuxInfo	1/1/N:17,18,1,2,3,4,13,14,5,6,8,7,9,10,11,16,12,15,19,21,22,20,23,24,25/E:(1,2)(9,10)(14,15)(22,23)(24,25)/F:17,18,1,2,3,4,13,14,5,6,8,7,9,10,11,16,12,15,19,21,22,23,20,24,25/E:(1,2)(9,10)(14,15)(24,25)/rA:42nCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;d4s7;s5;d6;d10s11;s8;w13;s7;s14;;;s9s16;d15;d16;s12;s15;s10s17;s11s18;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s17;s18;s18;s18;s19;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-2.5996,6.5079,0;-.8646,6.5079,0;.8675,1.5027,0;-1.7321,6.0104,0;0,2.0104,0;-2.5996,7.5131,0;-.8646,7.5131,0;-1.7321,8.0208,0;-1.7321,5.0104,0;-.866,4.5104,0;1.735,2.0001,0;-.866,3.5104,0;-4.1206,9.3836,0;.0059,9.0105,0;0,3.0104,0;2.5995,1.4976,0;-1.7321,3.0104,0;-1.7321,9.0208,0;1.7379,3.0001,0;-4.1177,8.3836,0;.0029,8.0105,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-3.0322,6.2573,0;-.4319,6.2573,0;-2.1651,4.7604,0;-.433,4.7604,0;-3.6206,9.3851,0;-4.6206,9.3821,0;-4.1221,9.8836,0;-.4941,9.012,0;.5059,9.0091,0;.0074,9.5105,0;.433,3.2604,0;-2.1651,9.2708,0;2.1717,3.2489,0;
Duplicates	ChEBI191746
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191746.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191746.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191746.sdf