CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177872 (94115)

Formula C₁₇H₁₇NO₂

MW 267.33

InChIKey KGOYCHSKGXJDND-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 3.1552

PSA 49.33

MR 80.4657

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.1822

PM7_Total_Energy_ev -3093.98525

PM7_Electronic_Energy_ev -20482.95746

PM7_Dipole_Debye 3.31984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.111

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 313.76

PM7_COSMO_Volue_cubic_ang 340.59

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 9.111

PM7_Energy_Gap_ev 8.515

PM7_Global_Hardness_ev 4.2575

PM7_Global_Softness_ev 0.2348796241926013

PM7_Chemical_Potential_ev -4.8535

PM7_Electronigativity_ev 4.8535

PM7_Back_Donation_Energy_ev -1.064375

PM7_Electrophilicity_ev 2.7664665002935998

OPENEYE_Name (~{E})-~{N}-[2-(4-hydroxyphenyl)ethyl]-3-phenyl-prop-2-enamide

SMILES c1ccc(cc1)C=CC(=O)NCCc2ccc(cc2)O

Canonical_SMILES O=C(/C=C/c1ccccc1)NCCc1ccc(cc1)O

InChI 1/C17H17NO2/c19-16-9-6-15(7-10-16)12-13-18-17(20)11-8-14-4-2-1-3-5-14/h1-11,19H,12-13H2,(H,18,20)/f/h18H

InChI_3D 1S/C17H17NO2/c19-16-9-6-15(7-10-16)12-13-18-17(20)11-8-14-4-2-1-3-5-14/h1-11,19H,12-13H2,(H,18,20)/b11-8+

AuxInfo 1/1/N:1,2,3,4,5,6,7,13,8,9,14,16,17,10,11,12,15,18,20,19/E:(2,3)(4,5)(6,7)(9,10)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;w13;s14;s11;s16;s15s17;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s16;s16;s17;s17;s18;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,8.5079,0;-.8646,8.5079,0;-2.5996,9.5131,0;-.8646,9.5131,0;0,2.0104,0;-1.7321,8.0104,0;-1.7321,10.0208,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1.7321,7.0104,0;-1.7321,6.0104,0;-1.7321,5.0104,0;0,5.0104,0;-1.7321,11.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0322,8.2573,0;-.4319,8.2573,0;-3.0333,9.7618,0;-.4308,9.7618,0;.433,3.2604,0;-1.299,3.2604,0;-1.2321,7.0104,0;-2.2321,7.0104,0;-1.2321,6.0104,0;-2.2321,6.0104,0;-2.1651,4.7604,0;-2.1651,11.2708,0;

Duplicates ChEBI177872

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177872.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177872.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177872.sdf

Formula	C₁₇H₁₇NO₂
MW	267.33
InChIKey	KGOYCHSKGXJDND-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	3.1552
PSA	49.33
MR	80.4657
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.1822
PM7_Total_Energy_ev	-3093.98525
PM7_Electronic_Energy_ev	-20482.95746
PM7_Dipole_Debye	3.31984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.111
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	313.76
PM7_COSMO_Volue_cubic_ang	340.59
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	9.111
PM7_Energy_Gap_ev	8.515
PM7_Global_Hardness_ev	4.2575
PM7_Global_Softness_ev	0.2348796241926013
PM7_Chemical_Potential_ev	-4.8535
PM7_Electronigativity_ev	4.8535
PM7_Back_Donation_Energy_ev	-1.064375
PM7_Electrophilicity_ev	2.7664665002935998
OPENEYE_Name	(~{E})-~{N}-[2-(4-hydroxyphenyl)ethyl]-3-phenyl-prop-2-enamide
SMILES	c1ccc(cc1)C=CC(=O)NCCc2ccc(cc2)O
Canonical_SMILES	O=C(/C=C/c1ccccc1)NCCc1ccc(cc1)O
InChI	1/C17H17NO2/c19-16-9-6-15(7-10-16)12-13-18-17(20)11-8-14-4-2-1-3-5-14/h1-11,19H,12-13H2,(H,18,20)/f/h18H
InChI_3D	1S/C17H17NO2/c19-16-9-6-15(7-10-16)12-13-18-17(20)11-8-14-4-2-1-3-5-14/h1-11,19H,12-13H2,(H,18,20)/b11-8+
AuxInfo	1/1/N:1,2,3,4,5,6,7,13,8,9,14,16,17,10,11,12,15,18,20,19/E:(2,3)(4,5)(6,7)(9,10)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;w13;s14;s11;s16;s15s17;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s16;s16;s17;s17;s18;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,8.5079,0;-.8646,8.5079,0;-2.5996,9.5131,0;-.8646,9.5131,0;0,2.0104,0;-1.7321,8.0104,0;-1.7321,10.0208,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-1.7321,7.0104,0;-1.7321,6.0104,0;-1.7321,5.0104,0;0,5.0104,0;-1.7321,11.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0322,8.2573,0;-.4319,8.2573,0;-3.0333,9.7618,0;-.4308,9.7618,0;.433,3.2604,0;-1.299,3.2604,0;-1.2321,7.0104,0;-2.2321,7.0104,0;-1.2321,6.0104,0;-2.2321,6.0104,0;-2.1651,4.7604,0;-2.1651,11.2708,0;
Duplicates	ChEBI177872
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177872.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177872.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177872.sdf