CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187010 (101471)

Formula C₂₅H₄₂O₂

MW 374.61

InChIKey CZXWTZXPCXQSPH-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 69

Rotat_Bonds 20

Unbranched_Chain 18

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 9.04

logP 7.9454

PSA 37.3

MR 119.706

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.19752

PM7_Total_Energy_ev -4230.84589

PM7_Electronic_Energy_ev -31962.00473

PM7_Dipole_Debye 1.50262

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.465

PM7_LUMO_Energy_ev 0.299

PM7_COSMO_Area_square_ang 512.05

PM7_COSMO_Volue_cubic_ang 545.19

PM7_Electron_Affinity_ev -0.299

PM7_Ionization_Energy_ev 9.465

PM7_Energy_Gap_ev 9.764

PM7_Global_Hardness_ev 4.882

PM7_Global_Softness_ev 0.20483408439164277

PM7_Chemical_Potential_ev -4.583

PM7_Electronigativity_ev 4.583

PM7_Back_Donation_Energy_ev -1.2205

PM7_Electrophilicity_ev 2.1511561859893487

OPENEYE_Name 19-phenylnonadecanoic acid

SMILES c1ccc(cc1)CCCCCCCCCCCCCCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCCCCCCCCCCCCCc1ccccc1

InChI 1/C25H42O2/c26-25(27)23-19-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16-20-24-21-17-15-18-22-24/h15,17-18,21-22H,1-14,16,19-20,23H2,(H,26,27)/f/h26H

InChI_3D 1S/C25H42O2/c26-25(27)23-19-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16-20-24-21-17-15-18-22-24/h15,17-18,21-22H,1-14,16,19-20,23H2,(H,26,27)

AuxInfo 1/1/N:24,25,22,23,20,21,18,19,16,17,14,15,12,13,1,10,2,3,11,8,4,5,9,6,7,26,27/E:(17,18)(21,22)(26,27)/F:24,25,22,23,20,21,18,19,16,17,14,15,12,13,1,10,2,3,11,8,4,5,9,6,7,27,26/E:(17,18)(21,22)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;d7;s7;s1;s2;s3;s4;s5;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;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,21.0104,0;0,3.0104,0;0,20.0104,0;0,4.0104,0;0,19.0104,0;0,5.0104,0;0,18.0104,0;0,6.0104,0;0,17.0104,0;0,7.0104,0;0,16.0104,0;0,8.0104,0;0,15.0104,0;0,9.0104,0;0,14.0104,0;0,10.0104,0;0,13.0104,0;0,11.0104,0;0,12.0104,0;.866,21.5104,0;-.866,21.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.5,20.0104,0;-.5,20.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,19.0104,0;-.5,19.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,18.0104,0;-.5,18.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,17.0104,0;-.5,17.0104,0;-.5,7.0104,0;.5,7.0104,0;.5,16.0104,0;-.5,16.0104,0;-.5,8.0104,0;.5,8.0104,0;.5,15.0104,0;-.5,15.0104,0;-.5,9.0104,0;.5,9.0104,0;.5,14.0104,0;-.5,14.0104,0;-.5,10.0104,0;.5,10.0104,0;.5,13.0104,0;-.5,13.0104,0;-.5,11.0104,0;.5,11.0104,0;.5,12.0104,0;-.5,12.0104,0;-.866,22.0104,0;

Duplicates ChEBI187010

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187010.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187010.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187010.sdf

Formula	C₂₅H₄₂O₂
MW	374.61
InChIKey	CZXWTZXPCXQSPH-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	69
Rotat_Bonds	20
Unbranched_Chain	18
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	9.04
logP	7.9454
PSA	37.3
MR	119.706
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.19752
PM7_Total_Energy_ev	-4230.84589
PM7_Electronic_Energy_ev	-31962.00473
PM7_Dipole_Debye	1.50262
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.465
PM7_LUMO_Energy_ev	0.299
PM7_COSMO_Area_square_ang	512.05
PM7_COSMO_Volue_cubic_ang	545.19
PM7_Electron_Affinity_ev	-0.299
PM7_Ionization_Energy_ev	9.465
PM7_Energy_Gap_ev	9.764
PM7_Global_Hardness_ev	4.882
PM7_Global_Softness_ev	0.20483408439164277
PM7_Chemical_Potential_ev	-4.583
PM7_Electronigativity_ev	4.583
PM7_Back_Donation_Energy_ev	-1.2205
PM7_Electrophilicity_ev	2.1511561859893487
OPENEYE_Name	19-phenylnonadecanoic acid
SMILES	c1ccc(cc1)CCCCCCCCCCCCCCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCCCCCCCCCCCCCc1ccccc1
InChI	1/C25H42O2/c26-25(27)23-19-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16-20-24-21-17-15-18-22-24/h15,17-18,21-22H,1-14,16,19-20,23H2,(H,26,27)/f/h26H
InChI_3D	1S/C25H42O2/c26-25(27)23-19-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16-20-24-21-17-15-18-22-24/h15,17-18,21-22H,1-14,16,19-20,23H2,(H,26,27)
AuxInfo	1/1/N:24,25,22,23,20,21,18,19,16,17,14,15,12,13,1,10,2,3,11,8,4,5,9,6,7,26,27/E:(17,18)(21,22)(26,27)/F:24,25,22,23,20,21,18,19,16,17,14,15,12,13,1,10,2,3,11,8,4,5,9,6,7,27,26/E:(17,18)(21,22)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;d7;s7;s1;s2;s3;s4;s5;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;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,21.0104,0;0,3.0104,0;0,20.0104,0;0,4.0104,0;0,19.0104,0;0,5.0104,0;0,18.0104,0;0,6.0104,0;0,17.0104,0;0,7.0104,0;0,16.0104,0;0,8.0104,0;0,15.0104,0;0,9.0104,0;0,14.0104,0;0,10.0104,0;0,13.0104,0;0,11.0104,0;0,12.0104,0;.866,21.5104,0;-.866,21.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.5,20.0104,0;-.5,20.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,19.0104,0;-.5,19.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,18.0104,0;-.5,18.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,17.0104,0;-.5,17.0104,0;-.5,7.0104,0;.5,7.0104,0;.5,16.0104,0;-.5,16.0104,0;-.5,8.0104,0;.5,8.0104,0;.5,15.0104,0;-.5,15.0104,0;-.5,9.0104,0;.5,9.0104,0;.5,14.0104,0;-.5,14.0104,0;-.5,10.0104,0;.5,10.0104,0;.5,13.0104,0;-.5,13.0104,0;-.5,11.0104,0;.5,11.0104,0;.5,12.0104,0;-.5,12.0104,0;-.866,22.0104,0;
Duplicates	ChEBI187010
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187010.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187010.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187010.sdf