CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186930 (101404)

Formula C₂₇H₄₆O₂

MW 402.66

InChIKey NTNZDKQMAVVRKI-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 75

Rotat_Bonds 22

Unbranched_Chain 20

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 10.03

logP 8.7256

PSA 37.3

MR 129.32

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.1873

PM7_Total_Energy_ev -4530.76732

PM7_Electronic_Energy_ev -35189.56694

PM7_Dipole_Debye 1.50355

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.463

PM7_LUMO_Energy_ev 0.301

PM7_COSMO_Area_square_ang 551.86

PM7_COSMO_Volue_cubic_ang 588.88

PM7_Electron_Affinity_ev -0.301

PM7_Ionization_Energy_ev 9.463

PM7_Energy_Gap_ev 9.764

PM7_Global_Hardness_ev 4.882

PM7_Global_Softness_ev 0.20483408439164277

PM7_Chemical_Potential_ev -4.581

PM7_Electronigativity_ev 4.581

PM7_Back_Donation_Energy_ev -1.2205

PM7_Electrophilicity_ev 2.1492790864399836

OPENEYE_Name 21-phenylhenicosanoic acid

SMILES c1ccc(cc1)CCCCCCCCCCCCCCCCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCCCCCCCCCCCCCCCc1ccccc1

InChI 1/C27H46O2/c28-27(29)25-21-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-22-26-23-19-17-20-24-26/h17,19-20,23-24H,1-16,18,21-22,25H2,(H,28,29)/f/h28H

InChI_3D 1S/C27H46O2/c28-27(29)25-21-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-22-26-23-19-17-20-24-26/h17,19-20,23-24H,1-16,18,21-22,25H2,(H,28,29)

AuxInfo 1/1/N:26,27,24,25,22,23,20,21,18,19,16,17,14,15,12,13,1,10,2,3,11,8,4,5,9,6,7,28,29/E:(19,20)(23,24)(28,29)/F:26,27,24,25,22,23,20,21,18,19,16,17,14,15,12,13,1,10,2,3,11,8,4,5,9,6,7,29,28/E:(19,20)(23,24)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s26;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;s26;s26;s27;s27;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,23.0104,0;0,3.0104,0;0,22.0104,0;0,4.0104,0;0,21.0104,0;0,5.0104,0;0,20.0104,0;0,6.0104,0;0,19.0104,0;0,7.0104,0;0,18.0104,0;0,8.0104,0;0,17.0104,0;0,9.0104,0;0,16.0104,0;0,10.0104,0;0,15.0104,0;0,11.0104,0;0,14.0104,0;0,12.0104,0;0,13.0104,0;.866,23.5104,0;-.866,23.5104,0;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;.5,22.0104,0;-.5,22.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,21.0104,0;-.5,21.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,20.0104,0;-.5,20.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,19.0104,0;-.5,19.0104,0;-.5,7.0104,0;.5,7.0104,0;.5,18.0104,0;-.5,18.0104,0;-.5,8.0104,0;.5,8.0104,0;.5,17.0104,0;-.5,17.0104,0;-.5,9.0104,0;.5,9.0104,0;.5,16.0104,0;-.5,16.0104,0;-.5,10.0104,0;.5,10.0104,0;.5,15.0104,0;-.5,15.0104,0;-.5,11.0104,0;.5,11.0104,0;.5,14.0104,0;-.5,14.0104,0;-.5,12.0104,0;.5,12.0104,0;.5,13.0104,0;-.5,13.0104,0;-.866,24.0104,0;

Duplicates ChEBI186930

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186930.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186930.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186930.sdf

Formula	C₂₇H₄₆O₂
MW	402.66
InChIKey	NTNZDKQMAVVRKI-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	75
Rotat_Bonds	22
Unbranched_Chain	20
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	10.03
logP	8.7256
PSA	37.3
MR	129.32
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.1873
PM7_Total_Energy_ev	-4530.76732
PM7_Electronic_Energy_ev	-35189.56694
PM7_Dipole_Debye	1.50355
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.463
PM7_LUMO_Energy_ev	0.301
PM7_COSMO_Area_square_ang	551.86
PM7_COSMO_Volue_cubic_ang	588.88
PM7_Electron_Affinity_ev	-0.301
PM7_Ionization_Energy_ev	9.463
PM7_Energy_Gap_ev	9.764
PM7_Global_Hardness_ev	4.882
PM7_Global_Softness_ev	0.20483408439164277
PM7_Chemical_Potential_ev	-4.581
PM7_Electronigativity_ev	4.581
PM7_Back_Donation_Energy_ev	-1.2205
PM7_Electrophilicity_ev	2.1492790864399836
OPENEYE_Name	21-phenylhenicosanoic acid
SMILES	c1ccc(cc1)CCCCCCCCCCCCCCCCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCCCCCCCCCCCCCCCc1ccccc1
InChI	1/C27H46O2/c28-27(29)25-21-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-22-26-23-19-17-20-24-26/h17,19-20,23-24H,1-16,18,21-22,25H2,(H,28,29)/f/h28H
InChI_3D	1S/C27H46O2/c28-27(29)25-21-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-22-26-23-19-17-20-24-26/h17,19-20,23-24H,1-16,18,21-22,25H2,(H,28,29)
AuxInfo	1/1/N:26,27,24,25,22,23,20,21,18,19,16,17,14,15,12,13,1,10,2,3,11,8,4,5,9,6,7,28,29/E:(19,20)(23,24)(28,29)/F:26,27,24,25,22,23,20,21,18,19,16,17,14,15,12,13,1,10,2,3,11,8,4,5,9,6,7,29,28/E:(19,20)(23,24)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s26;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;s26;s26;s27;s27;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,23.0104,0;0,3.0104,0;0,22.0104,0;0,4.0104,0;0,21.0104,0;0,5.0104,0;0,20.0104,0;0,6.0104,0;0,19.0104,0;0,7.0104,0;0,18.0104,0;0,8.0104,0;0,17.0104,0;0,9.0104,0;0,16.0104,0;0,10.0104,0;0,15.0104,0;0,11.0104,0;0,14.0104,0;0,12.0104,0;0,13.0104,0;.866,23.5104,0;-.866,23.5104,0;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;.5,22.0104,0;-.5,22.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,21.0104,0;-.5,21.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,20.0104,0;-.5,20.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,19.0104,0;-.5,19.0104,0;-.5,7.0104,0;.5,7.0104,0;.5,18.0104,0;-.5,18.0104,0;-.5,8.0104,0;.5,8.0104,0;.5,17.0104,0;-.5,17.0104,0;-.5,9.0104,0;.5,9.0104,0;.5,16.0104,0;-.5,16.0104,0;-.5,10.0104,0;.5,10.0104,0;.5,15.0104,0;-.5,15.0104,0;-.5,11.0104,0;.5,11.0104,0;.5,14.0104,0;-.5,14.0104,0;-.5,12.0104,0;.5,12.0104,0;.5,13.0104,0;-.5,13.0104,0;-.866,24.0104,0;
Duplicates	ChEBI186930
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186930.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186930.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186930.sdf