CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188876 (103155)

Formula C₂₂H₂₁NO

MW 315.41

InChIKey WXDLWHMDXBDESX-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.23

logP 4.6999

PSA 29.1

MR 97.6877

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.1017

PM7_Total_Energy_ev -3466.50425

PM7_Electronic_Energy_ev -28405.73447

PM7_Dipole_Debye 3.71399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.349

PM7_LUMO_Energy_ev 0.029

PM7_COSMO_Area_square_ang 337.59

PM7_COSMO_Volue_cubic_ang 409.71

PM7_Electron_Affinity_ev -0.029

PM7_Ionization_Energy_ev 9.349

PM7_Energy_Gap_ev 9.378

PM7_Global_Hardness_ev 4.689

PM7_Global_Softness_ev 0.21326508850501172

PM7_Chemical_Potential_ev -4.66

PM7_Electronigativity_ev 4.66

PM7_Back_Donation_Energy_ev -1.17225

PM7_Electrophilicity_ev 2.3155896779697165

OPENEYE_Name ~{N}-benzyl-2,2-diphenyl-propanamide

SMILES c1ccc(cc1)CNC(=O)C(c2ccccc2)(c3ccccc3)C

Canonical_SMILES O=C(C(c1ccccc1)(c1ccccc1)C)NCc1ccccc1

InChI 1/C22H21NO/c1-22(19-13-7-3-8-14-19,20-15-9-4-10-16-20)21(24)23-17-18-11-5-2-6-12-18/h2-16H,17H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H21NO/c1-22(19-13-7-3-8-14-19,20-15-9-4-10-16-20)21(24)23-17-18-11-5-2-6-12-18/h2-16H,17H2,1H3,(H,23,24)

AuxInfo 1/1/N:20,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,21,16,17,18,19,22,23,24/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(19,20)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;s16;s17s18s19s20;s19s21;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s23;/rC:;-2.8944,5.5104,0;4.6264,5.5104,0;-.8675,.4975,0;.8675,.4975,0;-2.3969,4.6429,0;-2.3969,6.3779,0;4.1289,6.3779,0;4.1289,4.6429,0;-.8675,1.5027,0;.8675,1.5027,0;-1.3917,4.6429,0;-1.3917,6.3779,0;3.1237,6.3779,0;3.1237,4.6429,0;0,2.0104,0;-.884,5.5104,0;2.616,5.5104,0;.866,4.5104,0;.866,6.5104,0;0,3.0104,0;.866,5.5104,0;0,4.0104,0;1.7321,4.0104,0;0,-.5,0;-3.3944,5.5104,0;5.1264,5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6475,4.2103,0;-2.6475,6.8105,0;4.3796,6.8105,0;4.3796,4.2102,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.143,4.2092,0;-1.143,6.8116,0;2.875,6.8116,0;2.875,4.2092,0;.366,6.5104,0;1.366,6.5104,0;.866,7.0104,0;.5,3.0104,0;-.5,3.0104,0;-.433,4.2604,0;

Duplicates ChEBI188876

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188876.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188876.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188876.sdf

Formula	C₂₂H₂₁NO
MW	315.41
InChIKey	WXDLWHMDXBDESX-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.23
logP	4.6999
PSA	29.1
MR	97.6877
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.1017
PM7_Total_Energy_ev	-3466.50425
PM7_Electronic_Energy_ev	-28405.73447
PM7_Dipole_Debye	3.71399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.349
PM7_LUMO_Energy_ev	0.029
PM7_COSMO_Area_square_ang	337.59
PM7_COSMO_Volue_cubic_ang	409.71
PM7_Electron_Affinity_ev	-0.029
PM7_Ionization_Energy_ev	9.349
PM7_Energy_Gap_ev	9.378
PM7_Global_Hardness_ev	4.689
PM7_Global_Softness_ev	0.21326508850501172
PM7_Chemical_Potential_ev	-4.66
PM7_Electronigativity_ev	4.66
PM7_Back_Donation_Energy_ev	-1.17225
PM7_Electrophilicity_ev	2.3155896779697165
OPENEYE_Name	~{N}-benzyl-2,2-diphenyl-propanamide
SMILES	c1ccc(cc1)CNC(=O)C(c2ccccc2)(c3ccccc3)C
Canonical_SMILES	O=C(C(c1ccccc1)(c1ccccc1)C)NCc1ccccc1
InChI	1/C22H21NO/c1-22(19-13-7-3-8-14-19,20-15-9-4-10-16-20)21(24)23-17-18-11-5-2-6-12-18/h2-16H,17H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H21NO/c1-22(19-13-7-3-8-14-19,20-15-9-4-10-16-20)21(24)23-17-18-11-5-2-6-12-18/h2-16H,17H2,1H3,(H,23,24)
AuxInfo	1/1/N:20,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,21,16,17,18,19,22,23,24/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(19,20)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;s16;s17s18s19s20;s19s21;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s23;/rC:;-2.8944,5.5104,0;4.6264,5.5104,0;-.8675,.4975,0;.8675,.4975,0;-2.3969,4.6429,0;-2.3969,6.3779,0;4.1289,6.3779,0;4.1289,4.6429,0;-.8675,1.5027,0;.8675,1.5027,0;-1.3917,4.6429,0;-1.3917,6.3779,0;3.1237,6.3779,0;3.1237,4.6429,0;0,2.0104,0;-.884,5.5104,0;2.616,5.5104,0;.866,4.5104,0;.866,6.5104,0;0,3.0104,0;.866,5.5104,0;0,4.0104,0;1.7321,4.0104,0;0,-.5,0;-3.3944,5.5104,0;5.1264,5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6475,4.2103,0;-2.6475,6.8105,0;4.3796,6.8105,0;4.3796,4.2102,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.143,4.2092,0;-1.143,6.8116,0;2.875,6.8116,0;2.875,4.2092,0;.366,6.5104,0;1.366,6.5104,0;.866,7.0104,0;.5,3.0104,0;-.5,3.0104,0;-.433,4.2604,0;
Duplicates	ChEBI188876
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188876.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188876.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188876.sdf