CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190052 (104150)

Formula C₂₇H₃₉NO₄

MW 441.61

InChIKey DEQLZTQITSWABQ-PVANZQSZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 71

Rotat_Bonds 20

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.95

logP 6.4845

PSA 86.63

MR 132.923

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.27282

PM7_Total_Energy_ev -5210.79327

PM7_Electronic_Energy_ev -51541.96312

PM7_Dipole_Debye 3.32256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.217

PM7_LUMO_Energy_ev -0.084

PM7_COSMO_Area_square_ang 443.18

PM7_COSMO_Volue_cubic_ang 619.82

PM7_Electron_Affinity_ev 0.084

PM7_Ionization_Energy_ev 9.217

PM7_Energy_Gap_ev 9.133

PM7_Global_Hardness_ev 4.5665

PM7_Global_Softness_ev 0.21898609438300667

PM7_Chemical_Potential_ev -4.6505

PM7_Electronigativity_ev 4.6505

PM7_Back_Donation_Energy_ev -1.141625

PM7_Electrophilicity_ev 2.3680225829409833

OPENEYE_Name (2~{S})-3-(4-hydroxyphenyl)-2-[[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]amino]propanoic acid

SMILES c1cc(ccc1CC(C(=O)O)NC(=O)CCCCCCCC=CCC=CCC=CCC)O

Canonical_SMILES CC/C=CC/C=CC/C=CCCCCCCCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O

InChI 1/C27H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h3-4,6-7,9-10,18-21,25,29H,2,5,8,11-17,22H2,1H3,(H,28,30)(H,31,32)/f/h28,31H

InChI_3D 1S/C27H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h3-4,6-7,9-10,18-21,25,29H,2,5,8,11-17,22H2,1H3,(H,28,30)(H,31,32)/b4-3-,7-6-,10-9-/t25-/m0/s1

AuxInfo 1/1/N:15,19,11,9,17,7,8,18,10,12,20,22,24,26,25,23,21,1,2,3,4,16,5,6,27,13,14,28,31,29,30,32/E:(18,19)(20,21)(31,32)/F:15,19,11,9,17,7,8,18,10,12,20,22,24,26,25,23,21,1,2,3,4,16,5,6,27,13,14,28,31,29,32,30/E:(18,19)(20,21)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;;;w9;w10;;;;s5;s7s9;s8s10;s11s15;s12;s13;s20;s21;s22;s23;s24s25;s14s16;s13s27;d13;d14;s6;s14;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s31;s32;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-12.5,-1.134,0;-12,-2,0;-11.5,.5981,0;-10,-2,0;-12,1.4641,0;-9.5,-2.866,0;-1.5,-2.866,0;1,-2,0;-11,3.1962,0;0,-1,0;-12,-.268,0;-11,-2,0;-11.5,2.3301,0;-8.5,-2.866,0;-2.5,-2.866,0;-7.5,-2.866,0;-3.5,-2.866,0;-6.5,-2.866,0;-4.5,-2.866,0;-5.5,-2.866,0;0,-2,0;-1,-2,0;-1,-3.7321,0;1.5,-2.866,0;0,3.0104,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-13,-1.134,0;-12.25,-2.433,0;-11,.5981,0;-9.75,-1.567,0;-12.5,1.4641,0;-9.75,-3.299,0;-10.567,2.9462,0;-11.433,3.4462,0;-10.75,3.6292,0;.5,-1,0;-.5,-1,0;-11.567,-.518,0;-12.433,-.018,0;-11,-1.5,0;-11,-2.5,0;-11.067,2.0801,0;-11.933,2.5801,0;-8.5,-2.366,0;-8.5,-3.366,0;-2.5,-3.366,0;-2.5,-2.366,0;-7.5,-2.366,0;-7.5,-3.366,0;-3.5,-3.366,0;-3.5,-2.366,0;-6.5,-2.366,0;-6.5,-3.366,0;-4.5,-3.366,0;-4.5,-2.366,0;-5.5,-2.366,0;-5.5,-3.366,0;0,-2.5,0;-1.25,-1.567,0;-.433,3.2604,0;2,-1.134,0;

Duplicates ChEBI190052

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190052.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190052.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190052.sdf

Formula	C₂₇H₃₉NO₄
MW	441.61
InChIKey	DEQLZTQITSWABQ-PVANZQSZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	71
Rotat_Bonds	20
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.95
logP	6.4845
PSA	86.63
MR	132.923
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.27282
PM7_Total_Energy_ev	-5210.79327
PM7_Electronic_Energy_ev	-51541.96312
PM7_Dipole_Debye	3.32256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.217
PM7_LUMO_Energy_ev	-0.084
PM7_COSMO_Area_square_ang	443.18
PM7_COSMO_Volue_cubic_ang	619.82
PM7_Electron_Affinity_ev	0.084
PM7_Ionization_Energy_ev	9.217
PM7_Energy_Gap_ev	9.133
PM7_Global_Hardness_ev	4.5665
PM7_Global_Softness_ev	0.21898609438300667
PM7_Chemical_Potential_ev	-4.6505
PM7_Electronigativity_ev	4.6505
PM7_Back_Donation_Energy_ev	-1.141625
PM7_Electrophilicity_ev	2.3680225829409833
OPENEYE_Name	(2~{S})-3-(4-hydroxyphenyl)-2-[[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]amino]propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)NC(=O)CCCCCCCC=CCC=CCC=CCC)O
Canonical_SMILES	CC/C=CC/C=CC/C=CCCCCCCCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
InChI	1/C27H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h3-4,6-7,9-10,18-21,25,29H,2,5,8,11-17,22H2,1H3,(H,28,30)(H,31,32)/f/h28,31H
InChI_3D	1S/C27H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h3-4,6-7,9-10,18-21,25,29H,2,5,8,11-17,22H2,1H3,(H,28,30)(H,31,32)/b4-3-,7-6-,10-9-/t25-/m0/s1
AuxInfo	1/1/N:15,19,11,9,17,7,8,18,10,12,20,22,24,26,25,23,21,1,2,3,4,16,5,6,27,13,14,28,31,29,30,32/E:(18,19)(20,21)(31,32)/F:15,19,11,9,17,7,8,18,10,12,20,22,24,26,25,23,21,1,2,3,4,16,5,6,27,13,14,28,31,29,32,30/E:(18,19)(20,21)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;;;w9;w10;;;;s5;s7s9;s8s10;s11s15;s12;s13;s20;s21;s22;s23;s24s25;s14s16;s13s27;d13;d14;s6;s14;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s31;s32;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-12.5,-1.134,0;-12,-2,0;-11.5,.5981,0;-10,-2,0;-12,1.4641,0;-9.5,-2.866,0;-1.5,-2.866,0;1,-2,0;-11,3.1962,0;0,-1,0;-12,-.268,0;-11,-2,0;-11.5,2.3301,0;-8.5,-2.866,0;-2.5,-2.866,0;-7.5,-2.866,0;-3.5,-2.866,0;-6.5,-2.866,0;-4.5,-2.866,0;-5.5,-2.866,0;0,-2,0;-1,-2,0;-1,-3.7321,0;1.5,-2.866,0;0,3.0104,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-13,-1.134,0;-12.25,-2.433,0;-11,.5981,0;-9.75,-1.567,0;-12.5,1.4641,0;-9.75,-3.299,0;-10.567,2.9462,0;-11.433,3.4462,0;-10.75,3.6292,0;.5,-1,0;-.5,-1,0;-11.567,-.518,0;-12.433,-.018,0;-11,-1.5,0;-11,-2.5,0;-11.067,2.0801,0;-11.933,2.5801,0;-8.5,-2.366,0;-8.5,-3.366,0;-2.5,-3.366,0;-2.5,-2.366,0;-7.5,-2.366,0;-7.5,-3.366,0;-3.5,-3.366,0;-3.5,-2.366,0;-6.5,-2.366,0;-6.5,-3.366,0;-4.5,-3.366,0;-4.5,-2.366,0;-5.5,-2.366,0;-5.5,-3.366,0;0,-2.5,0;-1.25,-1.567,0;-.433,3.2604,0;2,-1.134,0;
Duplicates	ChEBI190052
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190052.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190052.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190052.sdf