CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187490 (101912)

Formula C₂₁H₃₈O₂

MW 322.53

InChIKey TZOLQRQTGDCGPQ-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 60

Rotat_Bonds 18

Unbranched_Chain 20

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.94

logP 7.0548

PSA 37.3

MR 103.885

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.51108

PM7_Total_Energy_ev -3684.52807

PM7_Electronic_Energy_ev -30113.30988

PM7_Dipole_Debye 1.92743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.605

PM7_LUMO_Energy_ev 0.807

PM7_COSMO_Area_square_ang 412.45

PM7_COSMO_Volue_cubic_ang 488.54

PM7_Electron_Affinity_ev -0.807

PM7_Ionization_Energy_ev 9.605

PM7_Energy_Gap_ev 10.412

PM7_Global_Hardness_ev 5.206

PM7_Global_Softness_ev 0.1920860545524395

PM7_Chemical_Potential_ev -4.399

PM7_Electronigativity_ev 4.399

PM7_Back_Donation_Energy_ev -1.3015

PM7_Electrophilicity_ev 1.8585479254706108

OPENEYE_Name (12~{Z},15~{Z})-henicosa-12,15-dienoic acid

SMILES C(=CCCCCC)CC=CCCCCCCCCCCC(=O)O

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

InChI 1/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h6-7,9-10H,2-5,8,11-20H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h6-7,9-10H,2-5,8,11-20H2,1H3,(H,22,23)/b7-6-,10-9-

AuxInfo 1/1/N:6,11,15,12,8,3,1,7,2,4,9,13,16,18,20,21,19,17,14,10,5,22,23/E:(22,23)/F:6,11,15,12,8,3,1,7,2,4,9,13,16,18,20,21,19,17,14,10,5,23,22/rA:61nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s4;s5;s6;s8;s9;s10;s11s12;s13;s14;s16;s17;s18;s19s20;d5;s5;s1;s2;s3;s4;s6;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;s23;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-6,12.1244,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-5.5,11.2583,0;1.5,-4.3301,0;.5,-2.5981,0;-1.5,4.3301,0;-5,10.3923,0;1,-3.4641,0;-2,5.1962,0;-4.5,9.5263,0;-2.5,6.0622,0;-4,8.6603,0;-3,6.9282,0;-3.5,7.7942,0;-5.5,12.9904,0;-7,12.1244,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-5.067,11.5083,0;-5.933,11.0083,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-4.567,10.6423,0;-5.433,10.1423,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;-4.067,9.7763,0;-4.933,9.2763,0;-2.933,5.8122,0;-2.067,6.3122,0;-3.567,8.9103,0;-4.433,8.4103,0;-3.433,6.6782,0;-2.567,7.1782,0;-3.067,8.0442,0;-3.933,7.5442,0;-7.25,12.5574,0;

Duplicates ChEBI187490

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187490.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187490.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187490.sdf

Formula	C₂₁H₃₈O₂
MW	322.53
InChIKey	TZOLQRQTGDCGPQ-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	60
Rotat_Bonds	18
Unbranched_Chain	20
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.94
logP	7.0548
PSA	37.3
MR	103.885
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.51108
PM7_Total_Energy_ev	-3684.52807
PM7_Electronic_Energy_ev	-30113.30988
PM7_Dipole_Debye	1.92743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.605
PM7_LUMO_Energy_ev	0.807
PM7_COSMO_Area_square_ang	412.45
PM7_COSMO_Volue_cubic_ang	488.54
PM7_Electron_Affinity_ev	-0.807
PM7_Ionization_Energy_ev	9.605
PM7_Energy_Gap_ev	10.412
PM7_Global_Hardness_ev	5.206
PM7_Global_Softness_ev	0.1920860545524395
PM7_Chemical_Potential_ev	-4.399
PM7_Electronigativity_ev	4.399
PM7_Back_Donation_Energy_ev	-1.3015
PM7_Electrophilicity_ev	1.8585479254706108
OPENEYE_Name	(12~{Z},15~{Z})-henicosa-12,15-dienoic acid
SMILES	C(=CCCCCC)CC=CCCCCCCCCCCC(=O)O
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCCC(=O)O
InChI	1/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h6-7,9-10H,2-5,8,11-20H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h6-7,9-10H,2-5,8,11-20H2,1H3,(H,22,23)/b7-6-,10-9-
AuxInfo	1/1/N:6,11,15,12,8,3,1,7,2,4,9,13,16,18,20,21,19,17,14,10,5,22,23/E:(22,23)/F:6,11,15,12,8,3,1,7,2,4,9,13,16,18,20,21,19,17,14,10,5,23,22/rA:61nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s1s2;s3;s4;s5;s6;s8;s9;s10;s11s12;s13;s14;s16;s17;s18;s19s20;d5;s5;s1;s2;s3;s4;s6;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;s23;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-6,12.1244,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-5.5,11.2583,0;1.5,-4.3301,0;.5,-2.5981,0;-1.5,4.3301,0;-5,10.3923,0;1,-3.4641,0;-2,5.1962,0;-4.5,9.5263,0;-2.5,6.0622,0;-4,8.6603,0;-3,6.9282,0;-3.5,7.7942,0;-5.5,12.9904,0;-7,12.1244,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-5.067,11.5083,0;-5.933,11.0083,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-4.567,10.6423,0;-5.433,10.1423,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;-4.067,9.7763,0;-4.933,9.2763,0;-2.933,5.8122,0;-2.067,6.3122,0;-3.567,8.9103,0;-4.433,8.4103,0;-3.433,6.6782,0;-2.567,7.1782,0;-3.067,8.0442,0;-3.933,7.5442,0;-7.25,12.5574,0;
Duplicates	ChEBI187490
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187490.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187490.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187490.sdf