CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8504 (3837)

Formula C₂₀H₃₈O₂

MW 310.52

InChIKey WGJJROVFWIXTPA-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 15

Unbranched_Chain 8

Chiral_Centers 2

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 7.3

logP 6.5785

PSA 37.3

MR 97.9118

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.70377

PM7_Total_Energy_ev -3562.90258

PM7_Electronic_Energy_ev -27130.60857

PM7_Dipole_Debye 1.84429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.803

PM7_LUMO_Energy_ev 0.806

PM7_COSMO_Area_square_ang 423.4

PM7_COSMO_Volue_cubic_ang 454.05

PM7_Electron_Affinity_ev -0.806

PM7_Ionization_Energy_ev 10.803

PM7_Energy_Gap_ev 11.609

PM7_Global_Hardness_ev 5.8045

PM7_Global_Softness_ev 0.17228012748729435

PM7_Chemical_Potential_ev -4.9985

PM7_Electronigativity_ev 4.9985

PM7_Back_Donation_Energy_ev -1.451125

PM7_Electrophilicity_ev 2.152209686450168

OPENEYE_Name 7-[(1~{S},2~{S})-2-octylcyclopentyl]heptanoic acid

SMILES C(=O)(CCCCCCC1CCCC1CCCCCCCC)O

Canonical_SMILES CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(=O)O

InChI 1/C20H38O2/c1-2-3-4-5-6-9-13-18-15-12-16-19(18)14-10-7-8-11-17-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H38O2/c1-2-3-4-5-6-9-13-18-15-12-16-19(18)14-10-7-8-11-17-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)/t18-,19-/m0/s1

AuxInfo 1/1/N:7,11,15,19,20,18,17,16,14,13,12,2,10,9,4,3,8,6,5,1,21,22/E:(21,22)/F:7,11,15,19,20,18,17,16,14,13,12,2,10,9,4,3,8,6,5,1,22,21/rA:60cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13s16;s14;s15;s18s19;d1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;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;s22;/rC:-5.6989,7.2908,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-9.3037,-2.602,0;-5.0282,6.5491,0;-1.6745,2.8406,0;-2.9071,.2411,0;-8.3899,-2.1959,0;-4.3574,5.8074,0;-2.3452,3.5823,0;-3.8209,-.165,0;-7.4761,-1.7897,0;-3.6867,5.0657,0;-3.016,4.324,0;-4.7347,-.5712,0;-6.5623,-1.3835,0;-5.6485,-.9774,0;-5.3919,8.2425,0;-6.6766,7.0807,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.1665,1.9145,0;-1.5585,1.3846,0;-9.5067,-2.1451,0;-9.1006,-3.0589,0;-9.7606,-2.8051,0;-4.6573,6.8844,0;-5.399,6.2137,0;-2.0453,2.5052,0;-1.3036,3.1759,0;-2.704,-.2158,0;-3.1101,.698,0;-8.1868,-2.6528,0;-8.5929,-1.739,0;-3.9866,6.1427,0;-4.7283,5.472,0;-2.7161,3.2469,0;-1.9744,3.9176,0;-3.6178,-.6219,0;-4.0239,.2919,0;-7.273,-2.2466,0;-7.6791,-1.3328,0;-3.3158,5.401,0;-4.0575,4.7303,0;-3.3868,3.9886,0;-2.6451,4.6593,0;-4.5316,-1.0281,0;-4.9377,-.1143,0;-6.7653,-.9266,0;-6.3592,-1.8404,0;-5.4454,-1.4343,0;-5.8515,-.5205,0;-7.012,7.4516,0;

Duplicates ChEBI8504

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8504.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8504.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8504.sdf

Formula	C₂₀H₃₈O₂
MW	310.52
InChIKey	WGJJROVFWIXTPA-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	15
Unbranched_Chain	8
Chiral_Centers	2
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	7.3
logP	6.5785
PSA	37.3
MR	97.9118
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.70377
PM7_Total_Energy_ev	-3562.90258
PM7_Electronic_Energy_ev	-27130.60857
PM7_Dipole_Debye	1.84429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.803
PM7_LUMO_Energy_ev	0.806
PM7_COSMO_Area_square_ang	423.4
PM7_COSMO_Volue_cubic_ang	454.05
PM7_Electron_Affinity_ev	-0.806
PM7_Ionization_Energy_ev	10.803
PM7_Energy_Gap_ev	11.609
PM7_Global_Hardness_ev	5.8045
PM7_Global_Softness_ev	0.17228012748729435
PM7_Chemical_Potential_ev	-4.9985
PM7_Electronigativity_ev	4.9985
PM7_Back_Donation_Energy_ev	-1.451125
PM7_Electrophilicity_ev	2.152209686450168
OPENEYE_Name	7-[(1~{S},2~{S})-2-octylcyclopentyl]heptanoic acid
SMILES	C(=O)(CCCCCCC1CCCC1CCCCCCCC)O
Canonical_SMILES	CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(=O)O
InChI	1/C20H38O2/c1-2-3-4-5-6-9-13-18-15-12-16-19(18)14-10-7-8-11-17-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H38O2/c1-2-3-4-5-6-9-13-18-15-12-16-19(18)14-10-7-8-11-17-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)/t18-,19-/m0/s1
AuxInfo	1/1/N:7,11,15,19,20,18,17,16,14,13,12,2,10,9,4,3,8,6,5,1,21,22/E:(21,22)/F:7,11,15,19,20,18,17,16,14,13,12,2,10,9,4,3,8,6,5,1,22,21/rA:60cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;;s1;s5;s6;s7;s8;s9;s10;s11;s12;s13s16;s14;s15;s18s19;d1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;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;s22;/rC:-5.6989,7.2908,0;;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-9.3037,-2.602,0;-5.0282,6.5491,0;-1.6745,2.8406,0;-2.9071,.2411,0;-8.3899,-2.1959,0;-4.3574,5.8074,0;-2.3452,3.5823,0;-3.8209,-.165,0;-7.4761,-1.7897,0;-3.6867,5.0657,0;-3.016,4.324,0;-4.7347,-.5712,0;-6.5623,-1.3835,0;-5.6485,-.9774,0;-5.3919,8.2425,0;-6.6766,7.0807,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.1665,1.9145,0;-1.5585,1.3846,0;-9.5067,-2.1451,0;-9.1006,-3.0589,0;-9.7606,-2.8051,0;-4.6573,6.8844,0;-5.399,6.2137,0;-2.0453,2.5052,0;-1.3036,3.1759,0;-2.704,-.2158,0;-3.1101,.698,0;-8.1868,-2.6528,0;-8.5929,-1.739,0;-3.9866,6.1427,0;-4.7283,5.472,0;-2.7161,3.2469,0;-1.9744,3.9176,0;-3.6178,-.6219,0;-4.0239,.2919,0;-7.273,-2.2466,0;-7.6791,-1.3328,0;-3.3158,5.401,0;-4.0575,4.7303,0;-3.3868,3.9886,0;-2.6451,4.6593,0;-4.5316,-1.0281,0;-4.9377,-.1143,0;-6.7653,-.9266,0;-6.3592,-1.8404,0;-5.4454,-1.4343,0;-5.8515,-.5205,0;-7.012,7.4516,0;
Duplicates	ChEBI8504
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8504.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8504.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8504.sdf