CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181547_s0 (97067)

Formula C₁₈H₂₇NO₄

MW 321.42

InChIKey AZUKRZGSIRBRCH-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 1.8534

PSA 86.63

MR 89.8103

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.56057

PM7_Total_Energy_ev -3944.02438

PM7_Electronic_Energy_ev -31973.28126

PM7_Dipole_Debye 1.74159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.398

PM7_LUMO_Energy_ev -0.158

PM7_COSMO_Area_square_ang 337.55

PM7_COSMO_Volue_cubic_ang 433.31

PM7_Electron_Affinity_ev 0.158

PM7_Ionization_Energy_ev 9.398

PM7_Energy_Gap_ev 9.24

PM7_Global_Hardness_ev 4.62

PM7_Global_Softness_ev 0.21645021645021645

PM7_Chemical_Potential_ev -4.778

PM7_Electronigativity_ev 4.778

PM7_Back_Donation_Energy_ev -1.155

PM7_Electrophilicity_ev 2.4707017316017317

OPENEYE_Name (3~{S})-3-hydroxy-~{N}-[(1~{S})-1-(hydroxymethyl)-3-methyl-butyl]-5-oxo-6-phenyl-hexanamide

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

Canonical_SMILES OC[C@@H](NC(=O)C[C@H](CC(=O)Cc1ccccc1)O)CC(C)C

InChI 1/C18H27NO4/c1-13(2)8-15(12-20)19-18(23)11-17(22)10-16(21)9-14-6-4-3-5-7-14/h3-7,13,15,17,20,22H,8-12H2,1-2H3,(H,19,23)/f/h19H

InChI_3D 1S/C18H27NO4/c1-13(2)8-15(12-20)19-18(23)11-17(22)10-16(21)9-14-6-4-3-5-7-14/h3-7,13,15,17,20,22H,8-12H2,1-2H3,(H,19,23)/t15-,17-/m0/s1

AuxInfo 1/1/N:9,10,1,2,3,4,5,14,11,12,13,15,16,6,17,7,18,8,19,22,20,23,21/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6s7;s7;s8;;;s9s10s14;s14s15;s12s13;s8s17;d7;d8;s15;s18;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;.634,7.1085,0;.7679,11.0726,0;2.134,11.4386,0;0,3.0104,0;-.866,4.5104,0;.134,6.2425,0;1.134,9.7066,0;1.5,8.3405,0;1.634,10.5726,0;.634,8.8405,0;-.366,5.3764,0;.134,7.9745,0;.866,4.5104,0;1.634,7.1085,0;2.366,7.8405,0;-1.2321,5.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5179,10.6396,0;1.0179,11.5056,0;.3349,11.3226,0;1.701,11.6886,0;2.567,11.1886,0;2.384,11.8716,0;-.5,3.0104,0;.5,3.0104,0;-1.299,4.7604,0;-1.116,4.0774,0;.567,5.9925,0;-.299,6.4925,0;1.567,9.4566,0;.701,9.9566,0;1.75,8.7735,0;1.25,7.9075,0;2.067,10.3226,0;.201,9.0905,0;.067,5.1264,0;-.366,7.9745,0;2.799,8.0905,0;-1.6651,5.6264,0;

Duplicates ChEBI181547_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181547_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181547_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181547_s0.sdf

Formula	C₁₈H₂₇NO₄
MW	321.42
InChIKey	AZUKRZGSIRBRCH-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	1.8534
PSA	86.63
MR	89.8103
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.56057
PM7_Total_Energy_ev	-3944.02438
PM7_Electronic_Energy_ev	-31973.28126
PM7_Dipole_Debye	1.74159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.398
PM7_LUMO_Energy_ev	-0.158
PM7_COSMO_Area_square_ang	337.55
PM7_COSMO_Volue_cubic_ang	433.31
PM7_Electron_Affinity_ev	0.158
PM7_Ionization_Energy_ev	9.398
PM7_Energy_Gap_ev	9.24
PM7_Global_Hardness_ev	4.62
PM7_Global_Softness_ev	0.21645021645021645
PM7_Chemical_Potential_ev	-4.778
PM7_Electronigativity_ev	4.778
PM7_Back_Donation_Energy_ev	-1.155
PM7_Electrophilicity_ev	2.4707017316017317
OPENEYE_Name	(3~{S})-3-hydroxy-~{N}-[(1~{S})-1-(hydroxymethyl)-3-methyl-butyl]-5-oxo-6-phenyl-hexanamide
SMILES	c1ccc(cc1)CC(=O)CC(CC(=O)NC(CC(C)C)CO)O
Canonical_SMILES	OC[C@@H](NC(=O)C[C@H](CC(=O)Cc1ccccc1)O)CC(C)C
InChI	1/C18H27NO4/c1-13(2)8-15(12-20)19-18(23)11-17(22)10-16(21)9-14-6-4-3-5-7-14/h3-7,13,15,17,20,22H,8-12H2,1-2H3,(H,19,23)/f/h19H
InChI_3D	1S/C18H27NO4/c1-13(2)8-15(12-20)19-18(23)11-17(22)10-16(21)9-14-6-4-3-5-7-14/h3-7,13,15,17,20,22H,8-12H2,1-2H3,(H,19,23)/t15-,17-/m0/s1
AuxInfo	1/1/N:9,10,1,2,3,4,5,14,11,12,13,15,16,6,17,7,18,8,19,22,20,23,21/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6s7;s7;s8;;;s9s10s14;s14s15;s12s13;s8s17;d7;d8;s15;s18;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;.634,7.1085,0;.7679,11.0726,0;2.134,11.4386,0;0,3.0104,0;-.866,4.5104,0;.134,6.2425,0;1.134,9.7066,0;1.5,8.3405,0;1.634,10.5726,0;.634,8.8405,0;-.366,5.3764,0;.134,7.9745,0;.866,4.5104,0;1.634,7.1085,0;2.366,7.8405,0;-1.2321,5.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5179,10.6396,0;1.0179,11.5056,0;.3349,11.3226,0;1.701,11.6886,0;2.567,11.1886,0;2.384,11.8716,0;-.5,3.0104,0;.5,3.0104,0;-1.299,4.7604,0;-1.116,4.0774,0;.567,5.9925,0;-.299,6.4925,0;1.567,9.4566,0;.701,9.9566,0;1.75,8.7735,0;1.25,7.9075,0;2.067,10.3226,0;.201,9.0905,0;.067,5.1264,0;-.366,7.9745,0;2.799,8.0905,0;-1.6651,5.6264,0;
Duplicates	ChEBI181547_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181547_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181547_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181547_s0.sdf