CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186909 (101388)

Formula C₂₆H₄₅NO₃

MW 419.65

InChIKey KOCSVLPLQCBIGW-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 75

Rotat_Bonds 22

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7.68

logP 7.4089

PSA 69.56

MR 129.789

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.39828

PM7_Total_Energy_ev -4875.51587

PM7_Electronic_Energy_ev -42919.0292

PM7_Dipole_Debye 4.08833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.676

PM7_LUMO_Energy_ev -0.022

PM7_COSMO_Area_square_ang 512.71

PM7_COSMO_Volue_cubic_ang 597.77

PM7_Electron_Affinity_ev 0.022

PM7_Ionization_Energy_ev 8.676

PM7_Energy_Gap_ev 8.654

PM7_Global_Hardness_ev 4.327

PM7_Global_Softness_ev 0.23110700254217703

PM7_Chemical_Potential_ev -4.349

PM7_Electronigativity_ev 4.349

PM7_Back_Donation_Energy_ev -1.08175

PM7_Electrophilicity_ev 2.1855559278946153

OPENEYE_Name ~{N}-[2-(3,4-dihydroxyphenyl)ethyl]octadecanamide

SMILES c1cc(c(cc1CCNC(=O)CCCCCCCCCCCCCCCCC)O)O

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(c(c1)O)O

InChI 1/C26H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h18-19,22,28-29H,2-17,20-21H2,1H3,(H,27,30)/f/h27H

InChI_3D 1S/C26H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h18-19,22,28-29H,2-17,20-21H2,1H3,(H,27,30)

AuxInfo 1/1/N:8,11,13,15,17,19,21,23,25,24,22,20,18,16,14,12,10,1,2,9,26,3,4,5,6,7,27,29,30,28/F:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;s9;s7s26;d7;s5;s6;s1;s2;s3;s8;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;s29;s30;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.3301,-.5075,0;4.3548,16.4925,0;1.7328,-.0038,0;4.3316,.4925,0;4.3534,15.4925,0;4.333,1.4925,0;4.3519,14.4925,0;4.3345,2.4925,0;4.3505,13.4925,0;4.3359,3.4925,0;4.349,12.4925,0;4.3374,4.4925,0;4.3475,11.4925,0;4.3388,5.4925,0;4.3461,10.4925,0;4.3403,6.4925,0;4.3446,9.4925,0;4.3417,7.4925,0;4.3432,8.4925,0;2.5981,-.505,0;3.4634,-1.0063,0;5.1954,-1.0088,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.8548,16.4917,0;3.8548,16.4932,0;4.3555,16.9925,0;1.9834,.4289,0;1.4822,-.4364,0;4.8316,.4918,0;3.8316,.4932,0;3.8534,15.4932,0;4.8534,15.4917,0;4.833,1.4917,0;3.833,1.4932,0;3.8519,14.4932,0;4.8519,14.4917,0;4.8345,2.4917,0;3.8345,2.4932,0;3.8505,13.4932,0;4.8505,13.4917,0;4.8359,3.4917,0;3.8359,3.4932,0;3.849,12.4932,0;4.849,12.4917,0;4.8374,4.4917,0;3.8374,4.4932,0;3.8476,11.4932,0;4.8475,11.4917,0;4.8388,5.4917,0;3.8389,5.4932,0;3.8461,10.4932,0;4.8461,10.4917,0;4.8403,6.4917,0;3.8403,6.4932,0;3.8447,9.4932,0;4.8446,9.4917,0;4.8417,7.4917,0;3.8418,7.4932,0;3.8432,8.4932,0;4.8432,8.4917,0;2.8487,-.0724,0;2.3475,-.9377,0;3.4627,-1.5063,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI186909

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186909.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186909.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186909.sdf

Formula	C₂₆H₄₅NO₃
MW	419.65
InChIKey	KOCSVLPLQCBIGW-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	75
Rotat_Bonds	22
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7.68
logP	7.4089
PSA	69.56
MR	129.789
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.39828
PM7_Total_Energy_ev	-4875.51587
PM7_Electronic_Energy_ev	-42919.0292
PM7_Dipole_Debye	4.08833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.676
PM7_LUMO_Energy_ev	-0.022
PM7_COSMO_Area_square_ang	512.71
PM7_COSMO_Volue_cubic_ang	597.77
PM7_Electron_Affinity_ev	0.022
PM7_Ionization_Energy_ev	8.676
PM7_Energy_Gap_ev	8.654
PM7_Global_Hardness_ev	4.327
PM7_Global_Softness_ev	0.23110700254217703
PM7_Chemical_Potential_ev	-4.349
PM7_Electronigativity_ev	4.349
PM7_Back_Donation_Energy_ev	-1.08175
PM7_Electrophilicity_ev	2.1855559278946153
OPENEYE_Name	~{N}-[2-(3,4-dihydroxyphenyl)ethyl]octadecanamide
SMILES	c1cc(c(cc1CCNC(=O)CCCCCCCCCCCCCCCCC)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(c(c1)O)O
InChI	1/C26H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h18-19,22,28-29H,2-17,20-21H2,1H3,(H,27,30)/f/h27H
InChI_3D	1S/C26H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h18-19,22,28-29H,2-17,20-21H2,1H3,(H,27,30)
AuxInfo	1/1/N:8,11,13,15,17,19,21,23,25,24,22,20,18,16,14,12,10,1,2,9,26,3,4,5,6,7,27,29,30,28/F:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;s9;s7s26;d7;s5;s6;s1;s2;s3;s8;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;s29;s30;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.3301,-.5075,0;4.3548,16.4925,0;1.7328,-.0038,0;4.3316,.4925,0;4.3534,15.4925,0;4.333,1.4925,0;4.3519,14.4925,0;4.3345,2.4925,0;4.3505,13.4925,0;4.3359,3.4925,0;4.349,12.4925,0;4.3374,4.4925,0;4.3475,11.4925,0;4.3388,5.4925,0;4.3461,10.4925,0;4.3403,6.4925,0;4.3446,9.4925,0;4.3417,7.4925,0;4.3432,8.4925,0;2.5981,-.505,0;3.4634,-1.0063,0;5.1954,-1.0088,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.8548,16.4917,0;3.8548,16.4932,0;4.3555,16.9925,0;1.9834,.4289,0;1.4822,-.4364,0;4.8316,.4918,0;3.8316,.4932,0;3.8534,15.4932,0;4.8534,15.4917,0;4.833,1.4917,0;3.833,1.4932,0;3.8519,14.4932,0;4.8519,14.4917,0;4.8345,2.4917,0;3.8345,2.4932,0;3.8505,13.4932,0;4.8505,13.4917,0;4.8359,3.4917,0;3.8359,3.4932,0;3.849,12.4932,0;4.849,12.4917,0;4.8374,4.4917,0;3.8374,4.4932,0;3.8476,11.4932,0;4.8475,11.4917,0;4.8388,5.4917,0;3.8389,5.4932,0;3.8461,10.4932,0;4.8461,10.4917,0;4.8403,6.4917,0;3.8403,6.4932,0;3.8447,9.4932,0;4.8446,9.4917,0;4.8417,7.4917,0;3.8418,7.4932,0;3.8432,8.4932,0;4.8432,8.4917,0;2.8487,-.0724,0;2.3475,-.9377,0;3.4627,-1.5063,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI186909
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186909.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186909.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186909.sdf