CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193466 (106804)

Formula C₂₄H₃₈O₃

MW 374.56

InChIKey NRSDQEWAMHRTMK-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 65

Rotat_Bonds 18

Unbranched_Chain 17

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 7.42

logP 7.2803

PSA 57.53

MR 116.828

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.81922

PM7_Total_Energy_ev -4348.30461

PM7_Electronic_Energy_ev -40545.54629

PM7_Dipole_Debye 3.00126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.414

PM7_LUMO_Energy_ev -0.434

PM7_COSMO_Area_square_ang 405.88

PM7_COSMO_Volue_cubic_ang 545.26

PM7_Electron_Affinity_ev 0.434

PM7_Ionization_Energy_ev 9.414

PM7_Energy_Gap_ev 8.98

PM7_Global_Hardness_ev 4.49

PM7_Global_Softness_ev 0.22271714922049

PM7_Chemical_Potential_ev -4.924

PM7_Electronigativity_ev 4.924

PM7_Back_Donation_Energy_ev -1.1225

PM7_Electrophilicity_ev 2.699975055679287

OPENEYE_Name 2-[(~{Z})-heptadec-8-enyl]-6-hydroxy-benzoic acid

SMILES c1cc(c(c(c1)O)C(=O)O)CCCCCCCC=CCCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCc1cccc(c1C(=O)O)O

InChI 1/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h9-10,17,19-20,25H,2-8,11-16,18H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h9-10,17,19-20,25H,2-8,11-16,18H2,1H3,(H,26,27)/b10-9-

AuxInfo 1/1/N:10,14,18,22,24,21,17,13,8,7,12,16,20,23,19,15,1,11,2,3,5,6,4,9,26,25,27/E:(26,27)/F:10,14,18,22,24,21,17,13,8,7,12,16,20,23,19,15,1,11,2,3,5,6,4,9,26,27,25/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;w7;s4;;s5;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;s21s22;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;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;7.7899,-3.5125,0;8.6566,-3.0138,0;1.735,2.0001,0;15.579,-7.0238,0;1.7328,-.0038,0;6.9246,-3.0113,0;9.5219,-3.5151,0;14.7137,-6.5226,0;2.5981,-.505,0;6.0593,-2.51,0;10.3872,-4.0163,0;13.8484,-6.0213,0;3.4634,-1.0063,0;5.194,-2.0088,0;11.2525,-4.5176,0;12.9831,-5.5201,0;4.3287,-1.5075,0;12.1178,-5.0188,0;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;7.7892,-4.0125,0;8.6574,-2.5138,0;15.3284,-7.4565,0;15.8297,-6.5912,0;16.0117,-7.2745,0;1.9834,.4289,0;1.4822,-.4364,0;6.674,-3.4439,0;7.1752,-2.5786,0;9.2713,-3.9477,0;9.7726,-3.0824,0;14.9644,-6.0899,0;14.4631,-6.9552,0;2.8487,-.0724,0;2.3475,-.9377,0;5.8087,-2.9427,0;6.3099,-2.0774,0;10.1366,-4.449,0;10.6379,-3.5837,0;14.0991,-5.5887,0;13.5978,-6.454,0;3.714,-.5736,0;3.2128,-1.4389,0;4.9434,-2.4414,0;5.4446,-1.5761,0;11.0019,-4.9502,0;11.5032,-4.0849,0;13.2338,-5.0874,0;12.7325,-5.9527,0;4.5793,-1.0749,0;4.0781,-1.9402,0;11.8672,-5.4515,0;12.3685,-4.5862,0;-.433,3.2604,0;2.1717,3.2489,0;

Duplicates ChEBI193466

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193466.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193466.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193466.sdf

Formula	C₂₄H₃₈O₃
MW	374.56
InChIKey	NRSDQEWAMHRTMK-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	65
Rotat_Bonds	18
Unbranched_Chain	17
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	7.42
logP	7.2803
PSA	57.53
MR	116.828
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.81922
PM7_Total_Energy_ev	-4348.30461
PM7_Electronic_Energy_ev	-40545.54629
PM7_Dipole_Debye	3.00126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.414
PM7_LUMO_Energy_ev	-0.434
PM7_COSMO_Area_square_ang	405.88
PM7_COSMO_Volue_cubic_ang	545.26
PM7_Electron_Affinity_ev	0.434
PM7_Ionization_Energy_ev	9.414
PM7_Energy_Gap_ev	8.98
PM7_Global_Hardness_ev	4.49
PM7_Global_Softness_ev	0.22271714922049
PM7_Chemical_Potential_ev	-4.924
PM7_Electronigativity_ev	4.924
PM7_Back_Donation_Energy_ev	-1.1225
PM7_Electrophilicity_ev	2.699975055679287
OPENEYE_Name	2-[(~{Z})-heptadec-8-enyl]-6-hydroxy-benzoic acid
SMILES	c1cc(c(c(c1)O)C(=O)O)CCCCCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCc1cccc(c1C(=O)O)O
InChI	1/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h9-10,17,19-20,25H,2-8,11-16,18H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h9-10,17,19-20,25H,2-8,11-16,18H2,1H3,(H,26,27)/b10-9-
AuxInfo	1/1/N:10,14,18,22,24,21,17,13,8,7,12,16,20,23,19,15,1,11,2,3,5,6,4,9,26,25,27/E:(26,27)/F:10,14,18,22,24,21,17,13,8,7,12,16,20,23,19,15,1,11,2,3,5,6,4,9,26,27,25/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;w7;s4;;s5;s7;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;s21s22;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;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;7.7899,-3.5125,0;8.6566,-3.0138,0;1.735,2.0001,0;15.579,-7.0238,0;1.7328,-.0038,0;6.9246,-3.0113,0;9.5219,-3.5151,0;14.7137,-6.5226,0;2.5981,-.505,0;6.0593,-2.51,0;10.3872,-4.0163,0;13.8484,-6.0213,0;3.4634,-1.0063,0;5.194,-2.0088,0;11.2525,-4.5176,0;12.9831,-5.5201,0;4.3287,-1.5075,0;12.1178,-5.0188,0;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;7.7892,-4.0125,0;8.6574,-2.5138,0;15.3284,-7.4565,0;15.8297,-6.5912,0;16.0117,-7.2745,0;1.9834,.4289,0;1.4822,-.4364,0;6.674,-3.4439,0;7.1752,-2.5786,0;9.2713,-3.9477,0;9.7726,-3.0824,0;14.9644,-6.0899,0;14.4631,-6.9552,0;2.8487,-.0724,0;2.3475,-.9377,0;5.8087,-2.9427,0;6.3099,-2.0774,0;10.1366,-4.449,0;10.6379,-3.5837,0;14.0991,-5.5887,0;13.5978,-6.454,0;3.714,-.5736,0;3.2128,-1.4389,0;4.9434,-2.4414,0;5.4446,-1.5761,0;11.0019,-4.9502,0;11.5032,-4.0849,0;13.2338,-5.0874,0;12.7325,-5.9527,0;4.5793,-1.0749,0;4.0781,-1.9402,0;11.8672,-5.4515,0;12.3685,-4.5862,0;-.433,3.2604,0;2.1717,3.2489,0;
Duplicates	ChEBI193466
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193466.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193466.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193466.sdf