CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180507 (96323)

Formula C₁₆H₁₇NO₃

MW 271.32

InChIKey OCRUDDLKDFDNGT-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 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 1.9018

PSA 69.56

MR 75.8628

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.54161

PM7_Total_Energy_ev -3266.5194

PM7_Electronic_Energy_ev -22600.84239

PM7_Dipole_Debye 1.45456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.687

PM7_LUMO_Energy_ev -0.416

PM7_COSMO_Area_square_ang 300.51

PM7_COSMO_Volue_cubic_ang 333.47

PM7_Electron_Affinity_ev 0.416

PM7_Ionization_Energy_ev 9.687

PM7_Energy_Gap_ev 9.271

PM7_Global_Hardness_ev 4.6355

PM7_Global_Softness_ev 0.21572645885017797

PM7_Chemical_Potential_ev -5.0515

PM7_Electronigativity_ev 5.0515

PM7_Back_Donation_Energy_ev -1.158875

PM7_Electrophilicity_ev 2.7524163790313882

OPENEYE_Name ~{N}-[(1~{S},2~{R})-2,3-dihydroxy-1-phenyl-propyl]benzamide

SMILES c1ccc(cc1)C(=O)NC(c2ccccc2)C(CO)O

Canonical_SMILES OC[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O

InChI 1/C16H17NO3/c18-11-14(19)15(12-7-3-1-4-8-12)17-16(20)13-9-5-2-6-10-13/h1-10,14-15,18-19H,11H2,(H,17,20)/f/h17H

InChI_3D 1S/C16H17NO3/c18-11-14(19)15(12-7-3-1-4-8-12)17-16(20)13-9-5-2-6-10-13/h1-10,14-15,18-19H,11H2,(H,17,20)/t14-,15-/m0/s1

AuxInfo 1/1/N:2,1,5,6,3,4,9,10,7,8,14,12,11,16,15,13,17,19,20,18/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;s12;s14s15;s13s15;d13;s14;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s16;s17;s19;s20;/rC:;-.866,8.2708,0;-.8675,.4975,0;.8675,.4975,0;-1.7335,7.7733,0;.0015,7.7733,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,6.7681,0;.0015,6.7681,0;0,2.0104,0;-.866,6.2604,0;0,3.0104,0;-2.866,4.5104,0;-.866,4.5104,0;-1.866,4.5104,0;-.866,3.5104,0;.866,3.5104,0;-3.866,4.5104,0;-1.866,3.5104,0;0,-.5,0;-.866,8.7708,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1662,8.0239,0;.4341,8.0239,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1673,6.5194,0;.4352,6.5194,0;-2.866,5.0104,0;-2.866,4.0104,0;-.366,4.5104,0;-1.866,5.0104,0;-1.299,3.2604,0;-4.116,4.9434,0;-2.299,3.2604,0;

Duplicates ChEBI180507

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180507.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180507.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180507.sdf

Formula	C₁₆H₁₇NO₃
MW	271.32
InChIKey	OCRUDDLKDFDNGT-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	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	1.9018
PSA	69.56
MR	75.8628
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.54161
PM7_Total_Energy_ev	-3266.5194
PM7_Electronic_Energy_ev	-22600.84239
PM7_Dipole_Debye	1.45456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.687
PM7_LUMO_Energy_ev	-0.416
PM7_COSMO_Area_square_ang	300.51
PM7_COSMO_Volue_cubic_ang	333.47
PM7_Electron_Affinity_ev	0.416
PM7_Ionization_Energy_ev	9.687
PM7_Energy_Gap_ev	9.271
PM7_Global_Hardness_ev	4.6355
PM7_Global_Softness_ev	0.21572645885017797
PM7_Chemical_Potential_ev	-5.0515
PM7_Electronigativity_ev	5.0515
PM7_Back_Donation_Energy_ev	-1.158875
PM7_Electrophilicity_ev	2.7524163790313882
OPENEYE_Name	~{N}-[(1~{S},2~{R})-2,3-dihydroxy-1-phenyl-propyl]benzamide
SMILES	c1ccc(cc1)C(=O)NC(c2ccccc2)C(CO)O
Canonical_SMILES	OC[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O
InChI	1/C16H17NO3/c18-11-14(19)15(12-7-3-1-4-8-12)17-16(20)13-9-5-2-6-10-13/h1-10,14-15,18-19H,11H2,(H,17,20)/f/h17H
InChI_3D	1S/C16H17NO3/c18-11-14(19)15(12-7-3-1-4-8-12)17-16(20)13-9-5-2-6-10-13/h1-10,14-15,18-19H,11H2,(H,17,20)/t14-,15-/m0/s1
AuxInfo	1/1/N:2,1,5,6,3,4,9,10,7,8,14,12,11,16,15,13,17,19,20,18/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;;s12;s14s15;s13s15;d13;s14;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s16;s17;s19;s20;/rC:;-.866,8.2708,0;-.8675,.4975,0;.8675,.4975,0;-1.7335,7.7733,0;.0015,7.7733,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,6.7681,0;.0015,6.7681,0;0,2.0104,0;-.866,6.2604,0;0,3.0104,0;-2.866,4.5104,0;-.866,4.5104,0;-1.866,4.5104,0;-.866,3.5104,0;.866,3.5104,0;-3.866,4.5104,0;-1.866,3.5104,0;0,-.5,0;-.866,8.7708,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1662,8.0239,0;.4341,8.0239,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1673,6.5194,0;.4352,6.5194,0;-2.866,5.0104,0;-2.866,4.0104,0;-.366,4.5104,0;-1.866,5.0104,0;-1.299,3.2604,0;-4.116,4.9434,0;-2.299,3.2604,0;
Duplicates	ChEBI180507
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180507.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180507.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180507.sdf