CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192876 (106381)

Formula C₂₀H₃₀O₃

MW 318.46

InChIKey NIHXXEQAKMXJMU-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 14

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.45

logP 5.7199

PSA 57.53

MR 97.6003

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.98776

PM7_Total_Energy_ev -3748.55073

PM7_Electronic_Energy_ev -27449.90001

PM7_Dipole_Debye 3.08268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.551

PM7_LUMO_Energy_ev -0.453

PM7_COSMO_Area_square_ang 403.55

PM7_COSMO_Volue_cubic_ang 438.4

PM7_Electron_Affinity_ev 0.453

PM7_Ionization_Energy_ev 9.551

PM7_Energy_Gap_ev 9.098

PM7_Global_Hardness_ev 4.549

PM7_Global_Softness_ev 0.21982853374367992

PM7_Chemical_Potential_ev -5.002

PM7_Electronigativity_ev 5.002

PM7_Back_Donation_Energy_ev -1.13725

PM7_Electrophilicity_ev 2.7500553967905033

OPENEYE_Name 2-hydroxy-6-[(~{Z})-tridec-7-enyl]benzoic acid

SMILES c1cc(c(c(c1)O)C(=O)O)CCCCCCC=CCCCCC

Canonical_SMILES CCCCC/C=CCCCCCCc1cccc(c1C(=O)O)O

InChI 1/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h6-7,13,15-16,21H,2-5,8-12,14H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h6-7,13,15-16,21H,2-5,8-12,14H2,1H3,(H,22,23)/b7-6-

AuxInfo 1/1/N:10,14,18,16,12,7,8,13,17,20,19,15,1,11,2,3,5,6,4,9,22,21,23/E:(22,23)/F:10,14,18,16,12,7,8,13,17,20,19,15,1,11,2,3,5,6,4,9,22,23,21/rA:53nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;w7;s4;;s5;s7;s8;s10;s11;s12;s13;s14s16;s15;s17s19;d9;s6;s9;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;6.9231,-4.0113,0;6.9246,-3.0113,0;1.735,2.0001,0;2.5894,-6.505,0;1.7328,-.0038,0;6.0564,-4.51,0;6.0593,-2.51,0;3.4561,-6.0063,0;2.5981,-.505,0;5.1896,-5.0088,0;5.194,-2.0088,0;4.3229,-5.5075,0;3.4634,-1.0063,0;4.3287,-1.5075,0;2.5995,1.4976,0;0,3.0104,0;1.7379,3.0001,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;7.3558,-4.2619,0;7.358,-2.7619,0;2.34,-6.0716,0;2.8388,-6.9384,0;2.156,-6.7544,0;1.9834,.4289,0;1.4822,-.4364,0;5.807,-4.0767,0;6.3058,-4.9434,0;5.8087,-2.9427,0;6.3099,-2.0774,0;3.7055,-6.4396,0;3.2068,-5.5729,0;2.8487,-.0724,0;2.3475,-.9377,0;4.9403,-4.5754,0;5.439,-5.4422,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.5723,-5.9409,0;4.0735,-5.0741,0;3.714,-.5736,0;3.2128,-1.4389,0;4.0781,-1.9402,0;4.5793,-1.0749,0;-.433,3.2604,0;2.1717,3.2489,0;

Duplicates ChEBI192876

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192876.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192876.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192876.sdf

Formula	C₂₀H₃₀O₃
MW	318.46
InChIKey	NIHXXEQAKMXJMU-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	14
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.45
logP	5.7199
PSA	57.53
MR	97.6003
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.98776
PM7_Total_Energy_ev	-3748.55073
PM7_Electronic_Energy_ev	-27449.90001
PM7_Dipole_Debye	3.08268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.551
PM7_LUMO_Energy_ev	-0.453
PM7_COSMO_Area_square_ang	403.55
PM7_COSMO_Volue_cubic_ang	438.4
PM7_Electron_Affinity_ev	0.453
PM7_Ionization_Energy_ev	9.551
PM7_Energy_Gap_ev	9.098
PM7_Global_Hardness_ev	4.549
PM7_Global_Softness_ev	0.21982853374367992
PM7_Chemical_Potential_ev	-5.002
PM7_Electronigativity_ev	5.002
PM7_Back_Donation_Energy_ev	-1.13725
PM7_Electrophilicity_ev	2.7500553967905033
OPENEYE_Name	2-hydroxy-6-[(~{Z})-tridec-7-enyl]benzoic acid
SMILES	c1cc(c(c(c1)O)C(=O)O)CCCCCCC=CCCCCC
Canonical_SMILES	CCCCC/C=CCCCCCCc1cccc(c1C(=O)O)O
InChI	1/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h6-7,13,15-16,21H,2-5,8-12,14H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h6-7,13,15-16,21H,2-5,8-12,14H2,1H3,(H,22,23)/b7-6-
AuxInfo	1/1/N:10,14,18,16,12,7,8,13,17,20,19,15,1,11,2,3,5,6,4,9,22,21,23/E:(22,23)/F:10,14,18,16,12,7,8,13,17,20,19,15,1,11,2,3,5,6,4,9,22,23,21/rA:53nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;w7;s4;;s5;s7;s8;s10;s11;s12;s13;s14s16;s15;s17s19;d9;s6;s9;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;6.9231,-4.0113,0;6.9246,-3.0113,0;1.735,2.0001,0;2.5894,-6.505,0;1.7328,-.0038,0;6.0564,-4.51,0;6.0593,-2.51,0;3.4561,-6.0063,0;2.5981,-.505,0;5.1896,-5.0088,0;5.194,-2.0088,0;4.3229,-5.5075,0;3.4634,-1.0063,0;4.3287,-1.5075,0;2.5995,1.4976,0;0,3.0104,0;1.7379,3.0001,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;7.3558,-4.2619,0;7.358,-2.7619,0;2.34,-6.0716,0;2.8388,-6.9384,0;2.156,-6.7544,0;1.9834,.4289,0;1.4822,-.4364,0;5.807,-4.0767,0;6.3058,-4.9434,0;5.8087,-2.9427,0;6.3099,-2.0774,0;3.7055,-6.4396,0;3.2068,-5.5729,0;2.8487,-.0724,0;2.3475,-.9377,0;4.9403,-4.5754,0;5.439,-5.4422,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.5723,-5.9409,0;4.0735,-5.0741,0;3.714,-.5736,0;3.2128,-1.4389,0;4.0781,-1.9402,0;4.5793,-1.0749,0;-.433,3.2604,0;2.1717,3.2489,0;
Duplicates	ChEBI192876
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192876.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192876.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192876.sdf