CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29735 (8787)

Formula C₁₈H₃₄O₂

MW 282.47

InChIKey OMZUUGOYASJZKP-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 12

Unbranched_Chain 10

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 6.55

logP 5.9424

PSA 37.3

MR 88.2978

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.36776

PM7_Total_Energy_ev -3262.80212

PM7_Electronic_Energy_ev -23370.50968

PM7_Dipole_Debye 1.85122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.692

PM7_LUMO_Energy_ev 0.804

PM7_COSMO_Area_square_ang 378.84

PM7_COSMO_Volue_cubic_ang 409.65

PM7_Electron_Affinity_ev -0.804

PM7_Ionization_Energy_ev 10.692

PM7_Energy_Gap_ev 11.496

PM7_Global_Hardness_ev 5.748

PM7_Global_Softness_ev 0.17397355601948503

PM7_Chemical_Potential_ev -4.944

PM7_Electronigativity_ev 4.944

PM7_Back_Donation_Energy_ev -1.437

PM7_Electrophilicity_ev 2.1262296450939457

OPENEYE_Name 11-cycloheptylundecanoic acid

SMILES C(=O)(CCCCCCCCCCC1CCCCCC1)O

Canonical_SMILES OC(=O)CCCCCCCCCCC1CCCCCC1

InChI 1/C18H34O2/c19-18(20)16-12-6-4-2-1-3-5-9-13-17-14-10-7-8-11-15-17/h17H,1-16H2,(H,19,20)/f/h19H

InChI_3D 1S/C18H34O2/c19-18(20)16-12-6-4-2-1-3-5-9-13-17-14-10-7-8-11-15-17/h17H,1-16H2,(H,19,20)

AuxInfo 1/1/N:18,17,16,15,14,13,2,3,12,4,5,11,10,6,7,9,8,1,19,20/E:(7,8)(10,11)(14,15)(19,20)/F:18,17,16,15,14,13,2,3,12,4,5,11,10,6,7,9,8,1,20,19/E:(7,8)(10,11)(14,15)/rA:54nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6s7;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:11.9185,-6.9974,0;;.9067,.4218,0;-.2348,-.9793,0;1.8095,-.0242,0;.3849,-1.7722,0;2.0268,-1.0034,0;1.3907,-1.7794,0;11.0225,-6.5533,0;2.9587,-2.5565,0;10.1266,-6.1092,0;3.8547,-3.0006,0;9.2306,-5.6651,0;4.7506,-3.4447,0;8.3346,-5.2211,0;5.6466,-3.8888,0;7.4386,-4.777,0;6.5426,-4.3329,0;11.9819,-7.9954,0;12.7511,-6.4435,0;-.5,.0059,0;-.1051,.4888,0;.5998,.8165,0;1.2228,.8092,0;-.5505,-1.367,0;-.683,-.7576,0;1.925,.4623,0;2.3095,-.0279,0;.4922,-2.2605,0;-.0675,-1.9851,0;2.4791,-.7903,0;2.3342,-1.3977,0;1.2749,-2.2658,0;10.8005,-7.0013,0;11.2446,-6.1053,0;3.1807,-2.1086,0;2.7366,-3.0045,0;9.9045,-6.5572,0;10.3486,-5.6612,0;4.0767,-2.5526,0;3.6326,-3.4486,0;9.0085,-6.1131,0;9.4526,-5.2171,0;4.9727,-2.9967,0;4.5286,-3.8927,0;8.1125,-5.669,0;8.5566,-4.7731,0;5.8687,-3.4408,0;5.4246,-4.3368,0;7.2166,-5.225,0;7.6606,-4.329,0;6.7647,-3.8849,0;6.3206,-4.7809,0;13.1991,-6.6655,0;

Duplicates ChEBI29735

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29735.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29735.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29735.sdf

Formula	C₁₈H₃₄O₂
MW	282.47
InChIKey	OMZUUGOYASJZKP-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	12
Unbranched_Chain	10
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	6.55
logP	5.9424
PSA	37.3
MR	88.2978
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.36776
PM7_Total_Energy_ev	-3262.80212
PM7_Electronic_Energy_ev	-23370.50968
PM7_Dipole_Debye	1.85122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.692
PM7_LUMO_Energy_ev	0.804
PM7_COSMO_Area_square_ang	378.84
PM7_COSMO_Volue_cubic_ang	409.65
PM7_Electron_Affinity_ev	-0.804
PM7_Ionization_Energy_ev	10.692
PM7_Energy_Gap_ev	11.496
PM7_Global_Hardness_ev	5.748
PM7_Global_Softness_ev	0.17397355601948503
PM7_Chemical_Potential_ev	-4.944
PM7_Electronigativity_ev	4.944
PM7_Back_Donation_Energy_ev	-1.437
PM7_Electrophilicity_ev	2.1262296450939457
OPENEYE_Name	11-cycloheptylundecanoic acid
SMILES	C(=O)(CCCCCCCCCCC1CCCCCC1)O
Canonical_SMILES	OC(=O)CCCCCCCCCCC1CCCCCC1
InChI	1/C18H34O2/c19-18(20)16-12-6-4-2-1-3-5-9-13-17-14-10-7-8-11-15-17/h17H,1-16H2,(H,19,20)/f/h19H
InChI_3D	1S/C18H34O2/c19-18(20)16-12-6-4-2-1-3-5-9-13-17-14-10-7-8-11-15-17/h17H,1-16H2,(H,19,20)
AuxInfo	1/1/N:18,17,16,15,14,13,2,3,12,4,5,11,10,6,7,9,8,1,19,20/E:(7,8)(10,11)(14,15)(19,20)/F:18,17,16,15,14,13,2,3,12,4,5,11,10,6,7,9,8,1,20,19/E:(7,8)(10,11)(14,15)/rA:54nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6s7;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:11.9185,-6.9974,0;;.9067,.4218,0;-.2348,-.9793,0;1.8095,-.0242,0;.3849,-1.7722,0;2.0268,-1.0034,0;1.3907,-1.7794,0;11.0225,-6.5533,0;2.9587,-2.5565,0;10.1266,-6.1092,0;3.8547,-3.0006,0;9.2306,-5.6651,0;4.7506,-3.4447,0;8.3346,-5.2211,0;5.6466,-3.8888,0;7.4386,-4.777,0;6.5426,-4.3329,0;11.9819,-7.9954,0;12.7511,-6.4435,0;-.5,.0059,0;-.1051,.4888,0;.5998,.8165,0;1.2228,.8092,0;-.5505,-1.367,0;-.683,-.7576,0;1.925,.4623,0;2.3095,-.0279,0;.4922,-2.2605,0;-.0675,-1.9851,0;2.4791,-.7903,0;2.3342,-1.3977,0;1.2749,-2.2658,0;10.8005,-7.0013,0;11.2446,-6.1053,0;3.1807,-2.1086,0;2.7366,-3.0045,0;9.9045,-6.5572,0;10.3486,-5.6612,0;4.0767,-2.5526,0;3.6326,-3.4486,0;9.0085,-6.1131,0;9.4526,-5.2171,0;4.9727,-2.9967,0;4.5286,-3.8927,0;8.1125,-5.669,0;8.5566,-4.7731,0;5.8687,-3.4408,0;5.4246,-4.3368,0;7.2166,-5.225,0;7.6606,-4.329,0;6.7647,-3.8849,0;6.3206,-4.7809,0;13.1991,-6.6655,0;
Duplicates	ChEBI29735
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29735.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29735.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29735.sdf