CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191753_s0 (105507)

Formula C₁₆H₁₇NO₃

MW 271.32

InChIKey NICURWGAEFHESQ-HCKMINDGNA-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 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 2.5495

PSA 58.56

MR 76.386

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.81321

PM7_Total_Energy_ev -3266.42291

PM7_Electronic_Energy_ev -21519.97421

PM7_Dipole_Debye 3.582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.076

PM7_LUMO_Energy_ev -0.36

PM7_COSMO_Area_square_ang 308.97

PM7_COSMO_Volue_cubic_ang 333.27

PM7_Electron_Affinity_ev 0.36

PM7_Ionization_Energy_ev 9.076

PM7_Energy_Gap_ev 8.716

PM7_Global_Hardness_ev 4.358

PM7_Global_Softness_ev 0.22946305644791187

PM7_Chemical_Potential_ev -4.718

PM7_Electronigativity_ev 4.718

PM7_Back_Donation_Energy_ev -1.0895

PM7_Electrophilicity_ev 2.5538692060578247

OPENEYE_Name ~{N}-[(2~{R})-2-hydroxy-2-(4-methoxyphenyl)ethyl]benzamide

SMILES c1ccc(cc1)C(=O)NCC(c2ccc(cc2)OC)O

Canonical_SMILES COc1ccc(cc1)[C@H](CNC(=O)c1ccccc1)O

InChI 1/C16H17NO3/c1-20-14-9-7-12(8-10-14)15(18)11-17-16(19)13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3,(H,17,19)/f/h17H

InChI_3D 1S/C16H17NO3/c1-20-14-9-7-12(8-10-14)15(18)11-17-16(19)13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3,(H,17,19)/t15-/m0/s1

AuxInfo 1/1/N:14,1,2,3,4,5,6,7,8,9,15,11,10,12,16,13,17,19,18,20/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;;;s11s15;s13s15;d13;s16;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s16;s17;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,7.0079,0;.0015,7.0079,0;-1.7335,8.0131,0;.0015,8.0131,0;0,2.0104,0;-.866,6.5104,0;-.866,8.5208,0;0,3.0104,0;-1.7321,10.0208,0;-.866,4.5104,0;-.866,5.5104,0;-.866,3.5104,0;.866,3.5104,0;.134,5.5104,0;-.866,9.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,6.7573,0;.4341,6.7573,0;-2.1673,8.2618,0;.4352,8.2618,0;-1.9821,9.5878,0;-1.4821,10.4538,0;-2.1651,10.2708,0;-.366,4.5104,0;-1.366,4.5104,0;-1.366,5.5104,0;-1.299,3.2604,0;.384,5.0774,0;

Duplicates ChEBI191753_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191753_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191753_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191753_s0.sdf

Formula	C₁₆H₁₇NO₃
MW	271.32
InChIKey	NICURWGAEFHESQ-HCKMINDGNA-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	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	2.5495
PSA	58.56
MR	76.386
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.81321
PM7_Total_Energy_ev	-3266.42291
PM7_Electronic_Energy_ev	-21519.97421
PM7_Dipole_Debye	3.582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.076
PM7_LUMO_Energy_ev	-0.36
PM7_COSMO_Area_square_ang	308.97
PM7_COSMO_Volue_cubic_ang	333.27
PM7_Electron_Affinity_ev	0.36
PM7_Ionization_Energy_ev	9.076
PM7_Energy_Gap_ev	8.716
PM7_Global_Hardness_ev	4.358
PM7_Global_Softness_ev	0.22946305644791187
PM7_Chemical_Potential_ev	-4.718
PM7_Electronigativity_ev	4.718
PM7_Back_Donation_Energy_ev	-1.0895
PM7_Electrophilicity_ev	2.5538692060578247
OPENEYE_Name	~{N}-[(2~{R})-2-hydroxy-2-(4-methoxyphenyl)ethyl]benzamide
SMILES	c1ccc(cc1)C(=O)NCC(c2ccc(cc2)OC)O
Canonical_SMILES	COc1ccc(cc1)[C@H](CNC(=O)c1ccccc1)O
InChI	1/C16H17NO3/c1-20-14-9-7-12(8-10-14)15(18)11-17-16(19)13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3,(H,17,19)/f/h17H
InChI_3D	1S/C16H17NO3/c1-20-14-9-7-12(8-10-14)15(18)11-17-16(19)13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3,(H,17,19)/t15-/m0/s1
AuxInfo	1/1/N:14,1,2,3,4,5,6,7,8,9,15,11,10,12,16,13,17,19,18,20/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;;;s11s15;s13s15;d13;s16;s12s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s16;s17;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,7.0079,0;.0015,7.0079,0;-1.7335,8.0131,0;.0015,8.0131,0;0,2.0104,0;-.866,6.5104,0;-.866,8.5208,0;0,3.0104,0;-1.7321,10.0208,0;-.866,4.5104,0;-.866,5.5104,0;-.866,3.5104,0;.866,3.5104,0;.134,5.5104,0;-.866,9.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,6.7573,0;.4341,6.7573,0;-2.1673,8.2618,0;.4352,8.2618,0;-1.9821,9.5878,0;-1.4821,10.4538,0;-2.1651,10.2708,0;-.366,4.5104,0;-1.366,4.5104,0;-1.366,5.5104,0;-1.299,3.2604,0;.384,5.0774,0;
Duplicates	ChEBI191753_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191753_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191753_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191753_s0.sdf