CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34811 (11269)

Formula C₁₉H₃₆O₂

MW 296.49

InChIKey IJKRDVKGCQRKBI-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 16

Unbranched_Chain 9

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 6.81

logP 6.1884

PSA 37.3

MR 93.1048

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.57866

PM7_Total_Energy_ev -3412.04996

PM7_Electronic_Energy_ev -24727.87455

PM7_Dipole_Debye 2.10897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.446

PM7_LUMO_Energy_ev 0.803

PM7_COSMO_Area_square_ang 414.56

PM7_COSMO_Volue_cubic_ang 437.1

PM7_Electron_Affinity_ev -0.803

PM7_Ionization_Energy_ev 10.446

PM7_Energy_Gap_ev 11.249

PM7_Global_Hardness_ev 5.6245

PM7_Global_Softness_ev 0.17779358165170236

PM7_Chemical_Potential_ev -4.8215

PM7_Electronigativity_ev 4.8215

PM7_Back_Donation_Energy_ev -1.406125

PM7_Electrophilicity_ev 2.0665714507956263

OPENEYE_Name 10-[(1~{R},2~{S})-2-hexylcyclopropyl]decanoic acid

SMILES C(=O)(CCCCCCCCCC1CC1CCCCCC)O

Canonical_SMILES CCCCCC[C@H]1C[C@H]1CCCCCCCCCC(=O)O

InChI 1/C19H36O2/c1-2-3-4-10-13-17-16-18(17)14-11-8-6-5-7-9-12-15-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H36O2/c1-2-3-4-10-13-17-16-18(17)14-11-8-6-5-7-9-12-15-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)/t17-,18+/m0/s1

AuxInfo 1/1/N:5,9,13,15,19,18,17,16,14,11,12,10,7,8,6,2,3,4,1,20,21/E:(20,21)/F:5,9,13,15,19,18,17,16,14,11,12,10,7,8,6,2,3,4,1,21,20/rA:57cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12;s14;s16;s17s18;d1;s1;s2;s2;s3;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;s21;/rC:-7.7375,7.7752,0;;1,0,0;.5,.8682,0;2.0398,-5.9092,0;-6.9712,7.1327,0;1.1733,-.9849,0;-.841,1.9926,0;1.8665,-4.9244,0;-6.2049,6.4902,0;1.3466,-1.9697,0;-1.6073,2.6351,0;1.6932,-3.9395,0;-5.4386,5.8477,0;1.5199,-2.9546,0;-2.3735,3.2776,0;-4.6724,5.2051,0;-3.1398,3.9201,0;-3.9061,4.5626,0;-7.5642,8.7601,0;-8.677,7.4328,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;.8831,1.1895,0;1.5473,-5.9959,0;2.5322,-5.8226,0;2.1264,-6.4017,0;-6.6499,7.5158,0;-7.2925,6.7495,0;.6809,-1.0715,0;1.6657,-.8982,0;-1.1622,1.6095,0;-.5197,2.3757,0;2.3589,-4.8377,0;1.374,-5.011,0;-5.8837,6.8733,0;-6.5262,6.107,0;.8541,-2.0564,0;1.839,-1.8831,0;-1.9285,2.252,0;-1.286,3.0182,0;2.1856,-3.8528,0;1.2007,-4.0261,0;-5.1174,6.2308,0;-5.7599,5.4645,0;1.0274,-3.0413,0;2.0123,-2.868,0;-2.6948,2.8945,0;-2.0523,3.6608,0;-4.3511,5.5883,0;-4.9936,4.822,0;-3.4611,3.537,0;-2.8186,4.3033,0;-3.5848,4.9458,0;-4.2273,4.1795,0;-9.0602,7.7541,0;

Duplicates ChEBI34811;ChEBI140680_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34811.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34811.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34811.sdf

Formula	C₁₉H₃₆O₂
MW	296.49
InChIKey	IJKRDVKGCQRKBI-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	16
Unbranched_Chain	9
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	6.81
logP	6.1884
PSA	37.3
MR	93.1048
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.57866
PM7_Total_Energy_ev	-3412.04996
PM7_Electronic_Energy_ev	-24727.87455
PM7_Dipole_Debye	2.10897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.446
PM7_LUMO_Energy_ev	0.803
PM7_COSMO_Area_square_ang	414.56
PM7_COSMO_Volue_cubic_ang	437.1
PM7_Electron_Affinity_ev	-0.803
PM7_Ionization_Energy_ev	10.446
PM7_Energy_Gap_ev	11.249
PM7_Global_Hardness_ev	5.6245
PM7_Global_Softness_ev	0.17779358165170236
PM7_Chemical_Potential_ev	-4.8215
PM7_Electronigativity_ev	4.8215
PM7_Back_Donation_Energy_ev	-1.406125
PM7_Electrophilicity_ev	2.0665714507956263
OPENEYE_Name	10-[(1~{R},2~{S})-2-hexylcyclopropyl]decanoic acid
SMILES	C(=O)(CCCCCCCCCC1CC1CCCCCC)O
Canonical_SMILES	CCCCCC[C@H]1C[C@H]1CCCCCCCCCC(=O)O
InChI	1/C19H36O2/c1-2-3-4-10-13-17-16-18(17)14-11-8-6-5-7-9-12-15-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H36O2/c1-2-3-4-10-13-17-16-18(17)14-11-8-6-5-7-9-12-15-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)/t17-,18+/m0/s1
AuxInfo	1/1/N:5,9,13,15,19,18,17,16,14,11,12,10,7,8,6,2,3,4,1,20,21/E:(20,21)/F:5,9,13,15,19,18,17,16,14,11,12,10,7,8,6,2,3,4,1,21,20/rA:57cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12;s14;s16;s17s18;d1;s1;s2;s2;s3;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;s21;/rC:-7.7375,7.7752,0;;1,0,0;.5,.8682,0;2.0398,-5.9092,0;-6.9712,7.1327,0;1.1733,-.9849,0;-.841,1.9926,0;1.8665,-4.9244,0;-6.2049,6.4902,0;1.3466,-1.9697,0;-1.6073,2.6351,0;1.6932,-3.9395,0;-5.4386,5.8477,0;1.5199,-2.9546,0;-2.3735,3.2776,0;-4.6724,5.2051,0;-3.1398,3.9201,0;-3.9061,4.5626,0;-7.5642,8.7601,0;-8.677,7.4328,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;.8831,1.1895,0;1.5473,-5.9959,0;2.5322,-5.8226,0;2.1264,-6.4017,0;-6.6499,7.5158,0;-7.2925,6.7495,0;.6809,-1.0715,0;1.6657,-.8982,0;-1.1622,1.6095,0;-.5197,2.3757,0;2.3589,-4.8377,0;1.374,-5.011,0;-5.8837,6.8733,0;-6.5262,6.107,0;.8541,-2.0564,0;1.839,-1.8831,0;-1.9285,2.252,0;-1.286,3.0182,0;2.1856,-3.8528,0;1.2007,-4.0261,0;-5.1174,6.2308,0;-5.7599,5.4645,0;1.0274,-3.0413,0;2.0123,-2.868,0;-2.6948,2.8945,0;-2.0523,3.6608,0;-4.3511,5.5883,0;-4.9936,4.822,0;-3.4611,3.537,0;-2.8186,4.3033,0;-3.5848,4.9458,0;-4.2273,4.1795,0;-9.0602,7.7541,0;
Duplicates	ChEBI34811;ChEBI140680_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34811.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34811.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34811.sdf