CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187468 (101893)

Formula C₂₈H₄₁NO₂

MW 423.64

InChIKey CZKXOYAPOXVGMG-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 72

Rotat_Bonds 19

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.79

logP 7.7182

PSA 38.33

MR 134.987

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.52741

PM7_Total_Energy_ev -4768.78205

PM7_Electronic_Energy_ev -48962.40448

PM7_Dipole_Debye 2.67611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.104

PM7_LUMO_Energy_ev 0.118

PM7_COSMO_Area_square_ang 424.93

PM7_COSMO_Volue_cubic_ang 629.23

PM7_Electron_Affinity_ev -0.118

PM7_Ionization_Energy_ev 9.104

PM7_Energy_Gap_ev 9.222

PM7_Global_Hardness_ev 4.611

PM7_Global_Softness_ev 0.2168726957276079

PM7_Chemical_Potential_ev -4.493

PM7_Electronigativity_ev 4.493

PM7_Back_Donation_Energy_ev -1.15275

PM7_Electrophilicity_ev 2.1890098677076555

OPENEYE_Name (5~{Z},8~{Z},11~{Z},14~{Z})-~{N}-(2-phenoxyethyl)icosa-5,8,11,14-tetraenamide

SMILES c1ccc(cc1)OCCNC(=O)CCCC=CCC=CCC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NCCOc1ccccc1

InChI 1/C28H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(30)29-25-26-31-27-22-19-18-20-23-27/h6-7,9-10,12-13,15-16,18-20,22-23H,2-5,8,11,14,17,21,24-26H2,1H3,(H,29,30)/f/h29H

InChI_3D 1S/C28H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(30)29-25-26-31-27-22-19-18-20-23-27/h6-7,9-10,12-13,15-16,18-20,22-23H,2-5,8,11,14,17,21,24-26H2,1H3,(H,29,30)/b7-6-,10-9-,13-12-,16-15-

AuxInfo 1/1/N:16,23,26,25,21,14,12,19,10,8,17,7,9,18,11,13,20,1,2,3,24,4,5,22,27,28,6,15,29,30,31/E:(19,20)(22,23)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w7;w8;;;w11;w12;;;s7s8;s9s11;s10s12;s13;s14;s15;s16;s20s22;s21;s23s25;;s27;s15s27;d15;s6s28;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s16;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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-5.1962,9.0104,0;-3.4641,10.0104,0;-5.1962,8.0104,0;-3.4641,11.0104,0;-6.9282,7.0104,0;-1.7321,12.0104,0;-6.9282,6.0104,0;-1.7321,13.0104,0;-3.4641,4.0104,0;2.5981,15.5104,0;-4.3301,9.5104,0;-6.0622,7.5104,0;-2.5981,11.5104,0;-6.0622,5.5104,0;-.866,13.5104,0;-4.3301,4.5104,0;1.732,15.0104,0;-5.1962,5.0104,0;0,14.0104,0;.866,14.5104,0;-1.7321,4.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;-3.4641,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.6292,9.2604,0;-3.0311,9.7604,0;-4.7631,7.7604,0;-3.8971,11.2604,0;-7.3612,7.2604,0;-1.299,11.7604,0;-7.3612,5.7604,0;-2.1651,13.2604,0;2.8481,15.0774,0;2.3481,15.9434,0;3.0311,15.7604,0;-4.0801,9.0774,0;-4.5801,9.9434,0;-6.3122,7.9434,0;-5.8122,7.0774,0;-2.3481,11.0774,0;-2.8481,11.9434,0;-5.8122,5.9434,0;-6.3122,5.0774,0;-.616,13.0774,0;-1.116,13.9434,0;-4.5801,4.0774,0;-4.0801,4.9434,0;1.482,15.4434,0;1.982,14.5774,0;-4.9462,5.4434,0;-5.4462,4.5774,0;.25,13.5774,0;-.25,14.4434,0;.616,14.9434,0;1.116,14.0774,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-2.5981,5.0104,0;

Duplicates ChEBI187468

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187468.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187468.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187468.sdf

Formula	C₂₈H₄₁NO₂
MW	423.64
InChIKey	CZKXOYAPOXVGMG-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	72
Rotat_Bonds	19
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.79
logP	7.7182
PSA	38.33
MR	134.987
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.52741
PM7_Total_Energy_ev	-4768.78205
PM7_Electronic_Energy_ev	-48962.40448
PM7_Dipole_Debye	2.67611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.104
PM7_LUMO_Energy_ev	0.118
PM7_COSMO_Area_square_ang	424.93
PM7_COSMO_Volue_cubic_ang	629.23
PM7_Electron_Affinity_ev	-0.118
PM7_Ionization_Energy_ev	9.104
PM7_Energy_Gap_ev	9.222
PM7_Global_Hardness_ev	4.611
PM7_Global_Softness_ev	0.2168726957276079
PM7_Chemical_Potential_ev	-4.493
PM7_Electronigativity_ev	4.493
PM7_Back_Donation_Energy_ev	-1.15275
PM7_Electrophilicity_ev	2.1890098677076555
OPENEYE_Name	(5~{Z},8~{Z},11~{Z},14~{Z})-~{N}-(2-phenoxyethyl)icosa-5,8,11,14-tetraenamide
SMILES	c1ccc(cc1)OCCNC(=O)CCCC=CCC=CCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NCCOc1ccccc1
InChI	1/C28H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(30)29-25-26-31-27-22-19-18-20-23-27/h6-7,9-10,12-13,15-16,18-20,22-23H,2-5,8,11,14,17,21,24-26H2,1H3,(H,29,30)/f/h29H
InChI_3D	1S/C28H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(30)29-25-26-31-27-22-19-18-20-23-27/h6-7,9-10,12-13,15-16,18-20,22-23H,2-5,8,11,14,17,21,24-26H2,1H3,(H,29,30)/b7-6-,10-9-,13-12-,16-15-
AuxInfo	1/1/N:16,23,26,25,21,14,12,19,10,8,17,7,9,18,11,13,20,1,2,3,24,4,5,22,27,28,6,15,29,30,31/E:(19,20)(22,23)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w7;w8;;;w11;w12;;;s7s8;s9s11;s10s12;s13;s14;s15;s16;s20s22;s21;s23s25;;s27;s15s27;d15;s6s28;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s12;s13;s14;s16;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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-5.1962,9.0104,0;-3.4641,10.0104,0;-5.1962,8.0104,0;-3.4641,11.0104,0;-6.9282,7.0104,0;-1.7321,12.0104,0;-6.9282,6.0104,0;-1.7321,13.0104,0;-3.4641,4.0104,0;2.5981,15.5104,0;-4.3301,9.5104,0;-6.0622,7.5104,0;-2.5981,11.5104,0;-6.0622,5.5104,0;-.866,13.5104,0;-4.3301,4.5104,0;1.732,15.0104,0;-5.1962,5.0104,0;0,14.0104,0;.866,14.5104,0;-1.7321,4.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;-3.4641,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.6292,9.2604,0;-3.0311,9.7604,0;-4.7631,7.7604,0;-3.8971,11.2604,0;-7.3612,7.2604,0;-1.299,11.7604,0;-7.3612,5.7604,0;-2.1651,13.2604,0;2.8481,15.0774,0;2.3481,15.9434,0;3.0311,15.7604,0;-4.0801,9.0774,0;-4.5801,9.9434,0;-6.3122,7.9434,0;-5.8122,7.0774,0;-2.3481,11.0774,0;-2.8481,11.9434,0;-5.8122,5.9434,0;-6.3122,5.0774,0;-.616,13.0774,0;-1.116,13.9434,0;-4.5801,4.0774,0;-4.0801,4.9434,0;1.482,15.4434,0;1.982,14.5774,0;-4.9462,5.4434,0;-5.4462,4.5774,0;.25,13.5774,0;-.25,14.4434,0;.616,14.9434,0;1.116,14.0774,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-2.5981,5.0104,0;
Duplicates	ChEBI187468
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187468.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187468.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187468.sdf