CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188700 (103000)

Formula C₃₈H₇₅NO₄

MW 610.01

InChIKey ASGPYKWSAHQKOG-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 117

Rotat_Bonds 38

Unbranched_Chain 19

Chiral_Centers 3

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 12.52

logP 10.4851

PSA 89.79

MR 190.793

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -338.21817

PM7_Total_Energy_ev -7051.65525

PM7_Electronic_Energy_ev -81782.0211

PM7_Dipole_Debye 3.59461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.525

PM7_LUMO_Energy_ev 1.247

PM7_COSMO_Area_square_ang 721.19

PM7_COSMO_Volue_cubic_ang 918.09

PM7_Electron_Affinity_ev -1.247

PM7_Ionization_Energy_ev 9.525

PM7_Energy_Gap_ev 10.772

PM7_Global_Hardness_ev 5.386

PM7_Global_Softness_ev 0.18566654288897141

PM7_Chemical_Potential_ev -4.139

PM7_Electronigativity_ev 4.139

PM7_Back_Donation_Energy_ev -1.3465

PM7_Electrophilicity_ev 1.5903565725956184

OPENEYE_Name ~{N}-[(~{E},1~{S},2~{S},3~{R})-2,3-dihydroxy-1-(hydroxymethyl)heptadec-7-enyl]icosanamide

SMILES C(=CCCCC(C(C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC)O)O)CCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H]([C@@H](CCC/C=C/CCCCCCCCC)O)O)CO

InChI 1/C38H75NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(42)39-35(34-40)38(43)36(41)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h24,26,35-36,38,40-41,43H,3-23,25,27-34H2,1-2H3,(H,39,42)/f/h39H

InChI_3D 1S/C38H75NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(42)39-35(34-40)38(43)36(41)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h24,26,35-36,38,40-41,43H,3-23,25,27-34H2,1-2H3,(H,39,42)/b26-24+/t35-,36+,38-/m0/s1

AuxInfo 1/1/N:5,4,10,9,15,14,19,18,23,22,25,20,27,16,29,11,31,33,32,30,28,6,26,1,24,2,21,7,17,12,13,34,8,35,36,37,3,38,39,41,42,40,43/F:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18s20;s19;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31s32;s12;;s35;s34;s36s37;s3s36;d3;s35;s37;s38;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;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;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s41;s42;s43;/rC:;-.5,-.866,0;-7.366,.634,0;-4.5,7.7942,0;-7.366,19.634,0;-.5,.866,0;-1.5,-.866,0;-7.366,1.634,0;-4,6.9282,0;-7.366,18.634,0;-1,1.7321,0;-2.5,-.866,0;-7.366,2.634,0;-3.5,6.0622,0;-7.366,17.634,0;-1.5,2.5981,0;-7.366,3.634,0;-3,5.1962,0;-7.366,16.634,0;-2,3.4641,0;-7.366,4.634,0;-2.5,4.3301,0;-7.366,15.634,0;-7.366,5.634,0;-7.366,14.634,0;-7.366,6.634,0;-7.366,13.634,0;-7.366,7.634,0;-7.366,12.634,0;-7.366,8.634,0;-7.366,11.634,0;-7.366,9.634,0;-7.366,10.634,0;-3.5,-.866,0;-7.5,-.866,0;-6.5,-.866,0;-4.5,-.866,0;-5.5,-.866,0;-6.5,.134,0;-8.2321,.134,0;-8.5,-.866,0;-4.5,.134,0;-5.5,-1.866,0;.5,0,0;-.25,-1.299,0;-4.933,7.5442,0;-4.067,8.0442,0;-4.75,8.2272,0;-7.866,19.634,0;-6.866,19.634,0;-7.366,20.134,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-7.866,1.634,0;-6.866,1.634,0;-3.567,7.1782,0;-4.433,6.6782,0;-6.866,18.634,0;-7.866,18.634,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-7.866,2.634,0;-6.866,2.634,0;-3.067,6.3122,0;-3.933,5.8122,0;-6.866,17.634,0;-7.866,17.634,0;-1.933,2.3481,0;-1.067,2.8481,0;-7.866,3.634,0;-6.866,3.634,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.866,16.634,0;-7.866,16.634,0;-2.433,3.2141,0;-1.567,3.7141,0;-7.866,4.634,0;-6.866,4.634,0;-2.067,4.5801,0;-2.933,4.0801,0;-6.866,15.634,0;-7.866,15.634,0;-7.866,5.634,0;-6.866,5.634,0;-6.866,14.634,0;-7.866,14.634,0;-7.866,6.634,0;-6.866,6.634,0;-6.866,13.634,0;-7.866,13.634,0;-7.866,7.634,0;-6.866,7.634,0;-6.866,12.634,0;-7.866,12.634,0;-7.866,8.634,0;-6.866,8.634,0;-6.866,11.634,0;-7.866,11.634,0;-7.866,9.634,0;-6.866,9.634,0;-6.866,10.634,0;-7.866,10.634,0;-3.5,-.366,0;-3.5,-1.366,0;-7.5,-1.366,0;-7.5,-.366,0;-6.5,-1.366,0;-4.5,-1.366,0;-5.5,-.366,0;-6.067,.384,0;-8.75,-1.299,0;-4.067,.384,0;-5.933,-2.116,0;

Duplicates ChEBI188700

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188700.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188700.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188700.sdf

Formula	C₃₈H₇₅NO₄
MW	610.01
InChIKey	ASGPYKWSAHQKOG-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	117
Rotat_Bonds	38
Unbranched_Chain	19
Chiral_Centers	3
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	12.52
logP	10.4851
PSA	89.79
MR	190.793
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-338.21817
PM7_Total_Energy_ev	-7051.65525
PM7_Electronic_Energy_ev	-81782.0211
PM7_Dipole_Debye	3.59461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.525
PM7_LUMO_Energy_ev	1.247
PM7_COSMO_Area_square_ang	721.19
PM7_COSMO_Volue_cubic_ang	918.09
PM7_Electron_Affinity_ev	-1.247
PM7_Ionization_Energy_ev	9.525
PM7_Energy_Gap_ev	10.772
PM7_Global_Hardness_ev	5.386
PM7_Global_Softness_ev	0.18566654288897141
PM7_Chemical_Potential_ev	-4.139
PM7_Electronigativity_ev	4.139
PM7_Back_Donation_Energy_ev	-1.3465
PM7_Electrophilicity_ev	1.5903565725956184
OPENEYE_Name	~{N}-[(~{E},1~{S},2~{S},3~{R})-2,3-dihydroxy-1-(hydroxymethyl)heptadec-7-enyl]icosanamide
SMILES	C(=CCCCC(C(C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC)O)O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H]([C@@H](CCC/C=C/CCCCCCCCC)O)O)CO
InChI	1/C38H75NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(42)39-35(34-40)38(43)36(41)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h24,26,35-36,38,40-41,43H,3-23,25,27-34H2,1-2H3,(H,39,42)/f/h39H
InChI_3D	1S/C38H75NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(42)39-35(34-40)38(43)36(41)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h24,26,35-36,38,40-41,43H,3-23,25,27-34H2,1-2H3,(H,39,42)/b26-24+/t35-,36+,38-/m0/s1
AuxInfo	1/1/N:5,4,10,9,15,14,19,18,23,22,25,20,27,16,29,11,31,33,32,30,28,6,26,1,24,2,21,7,17,12,13,34,8,35,36,37,3,38,39,41,42,40,43/F:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18s20;s19;s21;s23;s24;s25;s26;s27;s28;s29;s30;s31s32;s12;;s35;s34;s36s37;s3s36;d3;s35;s37;s38;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;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;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s41;s42;s43;/rC:;-.5,-.866,0;-7.366,.634,0;-4.5,7.7942,0;-7.366,19.634,0;-.5,.866,0;-1.5,-.866,0;-7.366,1.634,0;-4,6.9282,0;-7.366,18.634,0;-1,1.7321,0;-2.5,-.866,0;-7.366,2.634,0;-3.5,6.0622,0;-7.366,17.634,0;-1.5,2.5981,0;-7.366,3.634,0;-3,5.1962,0;-7.366,16.634,0;-2,3.4641,0;-7.366,4.634,0;-2.5,4.3301,0;-7.366,15.634,0;-7.366,5.634,0;-7.366,14.634,0;-7.366,6.634,0;-7.366,13.634,0;-7.366,7.634,0;-7.366,12.634,0;-7.366,8.634,0;-7.366,11.634,0;-7.366,9.634,0;-7.366,10.634,0;-3.5,-.866,0;-7.5,-.866,0;-6.5,-.866,0;-4.5,-.866,0;-5.5,-.866,0;-6.5,.134,0;-8.2321,.134,0;-8.5,-.866,0;-4.5,.134,0;-5.5,-1.866,0;.5,0,0;-.25,-1.299,0;-4.933,7.5442,0;-4.067,8.0442,0;-4.75,8.2272,0;-7.866,19.634,0;-6.866,19.634,0;-7.366,20.134,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-7.866,1.634,0;-6.866,1.634,0;-3.567,7.1782,0;-4.433,6.6782,0;-6.866,18.634,0;-7.866,18.634,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-7.866,2.634,0;-6.866,2.634,0;-3.067,6.3122,0;-3.933,5.8122,0;-6.866,17.634,0;-7.866,17.634,0;-1.933,2.3481,0;-1.067,2.8481,0;-7.866,3.634,0;-6.866,3.634,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.866,16.634,0;-7.866,16.634,0;-2.433,3.2141,0;-1.567,3.7141,0;-7.866,4.634,0;-6.866,4.634,0;-2.067,4.5801,0;-2.933,4.0801,0;-6.866,15.634,0;-7.866,15.634,0;-7.866,5.634,0;-6.866,5.634,0;-6.866,14.634,0;-7.866,14.634,0;-7.866,6.634,0;-6.866,6.634,0;-6.866,13.634,0;-7.866,13.634,0;-7.866,7.634,0;-6.866,7.634,0;-6.866,12.634,0;-7.866,12.634,0;-7.866,8.634,0;-6.866,8.634,0;-6.866,11.634,0;-7.866,11.634,0;-7.866,9.634,0;-6.866,9.634,0;-6.866,10.634,0;-7.866,10.634,0;-3.5,-.366,0;-3.5,-1.366,0;-7.5,-1.366,0;-7.5,-.366,0;-6.5,-1.366,0;-4.5,-1.366,0;-5.5,-.366,0;-6.067,.384,0;-8.75,-1.299,0;-4.067,.384,0;-5.933,-2.116,0;
Duplicates	ChEBI188700
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188700.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188700.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188700.sdf