CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180080_s0 (96007)

Formula C₂₄H₄₈O₂

MW 368.64

InChIKey OIQLVWBPMHLONE-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 73

Rotat_Bonds 21

Unbranched_Chain 11

Chiral_Centers 2

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 9.66

logP 8.3849

PSA 37.3

MR 119.254

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.24769

PM7_Total_Energy_ev -4189.79751

PM7_Electronic_Energy_ev -38781.88039

PM7_Dipole_Debye 1.9496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.784

PM7_LUMO_Energy_ev 0.858

PM7_COSMO_Area_square_ang 456.62

PM7_COSMO_Volue_cubic_ang 578.04

PM7_Electron_Affinity_ev -0.858

PM7_Ionization_Energy_ev 10.784

PM7_Energy_Gap_ev 11.642

PM7_Global_Hardness_ev 5.821

PM7_Global_Softness_ev 0.17179178835251674

PM7_Chemical_Potential_ev -4.963

PM7_Electronigativity_ev 4.963

PM7_Back_Donation_Energy_ev -1.45525

PM7_Electrophilicity_ev 2.115733465040371

OPENEYE_Name (3~{R},15~{R})-3,15-dimethyldocosanoic acid

SMILES C(=O)(CC(C)CCCCCCCCCCCC(C)CCCCCCC)O

Canonical_SMILES CCCCCCC[C@H](CCCCCCCCCCC[C@H](CC(=O)O)C)C

InChI 1/C24H48O2/c1-4-5-6-12-15-18-22(2)19-16-13-10-8-7-9-11-14-17-20-23(3)21-24(25)26/h22-23H,4-21H2,1-3H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H48O2/c1-4-5-6-12-15-18-22(2)19-16-13-10-8-7-9-11-14-17-20-23(3)21-24(25)26/h22-23H,4-21H2,1-3H3,(H,25,26)/t22-,23-/m1/s1

AuxInfo 1/1/N:2,4,3,6,7,8,9,11,10,13,12,14,16,15,18,19,17,21,22,20,5,24,23,1,25,26/E:(25,26)/F:2,4,3,6,7,8,9,11,10,13,12,14,16,15,18,19,17,21,22,20,5,24,23,1,26,25/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s6;s7;;s9;s9;s10;s11;s8;s12;s13;s15;s14;s16;s17;s18;s19;s3s5s20;s4s21s22;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;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;s24;s26;/rC:;-11.9641,-12.7224,0;-.134,-2.2321,0;-6.134,-12.6244,0;-.5,-.866,0;-11.0981,-13.2224,0;-10.2321,-13.7224,0;-9.366,-14.2224,0;-4,-6.9282,0;-3.5,-6.0622,0;-4.5,-7.7942,0;-3,-5.1962,0;-5,-8.6603,0;-8.5,-14.7224,0;-2.5,-4.3301,0;-5.5,-9.5263,0;-2,-3.4641,0;-8,-13.8564,0;-6,-10.3923,0;-1.5,-2.5981,0;-7.5,-12.9904,0;-6.5,-11.2583,0;-1,-1.7321,0;-7,-12.1244,0;1,0,0;-.5,.866,0;-12.2141,-13.1554,0;-11.7141,-12.2894,0;-12.3971,-12.4724,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-5.884,-12.1913,0;-6.384,-13.0574,0;-5.701,-12.8744,0;-.933,-.616,0;-.067,-1.116,0;-10.8481,-12.7894,0;-11.3481,-13.6554,0;-9.9821,-13.2894,0;-10.4821,-14.1554,0;-9.116,-13.7894,0;-9.616,-14.6554,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-8.75,-15.1554,0;-8.067,-14.9724,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.433,-1.4821,0;-7.433,-11.8744,0;-.25,1.299,0;

Duplicates ChEBI180080_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180080_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180080_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180080_s0.sdf

Formula	C₂₄H₄₈O₂
MW	368.64
InChIKey	OIQLVWBPMHLONE-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	73
Rotat_Bonds	21
Unbranched_Chain	11
Chiral_Centers	2
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	9.66
logP	8.3849
PSA	37.3
MR	119.254
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.24769
PM7_Total_Energy_ev	-4189.79751
PM7_Electronic_Energy_ev	-38781.88039
PM7_Dipole_Debye	1.9496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.784
PM7_LUMO_Energy_ev	0.858
PM7_COSMO_Area_square_ang	456.62
PM7_COSMO_Volue_cubic_ang	578.04
PM7_Electron_Affinity_ev	-0.858
PM7_Ionization_Energy_ev	10.784
PM7_Energy_Gap_ev	11.642
PM7_Global_Hardness_ev	5.821
PM7_Global_Softness_ev	0.17179178835251674
PM7_Chemical_Potential_ev	-4.963
PM7_Electronigativity_ev	4.963
PM7_Back_Donation_Energy_ev	-1.45525
PM7_Electrophilicity_ev	2.115733465040371
OPENEYE_Name	(3~{R},15~{R})-3,15-dimethyldocosanoic acid
SMILES	C(=O)(CC(C)CCCCCCCCCCCC(C)CCCCCCC)O
Canonical_SMILES	CCCCCCC[C@H](CCCCCCCCCCC[C@H](CC(=O)O)C)C
InChI	1/C24H48O2/c1-4-5-6-12-15-18-22(2)19-16-13-10-8-7-9-11-14-17-20-23(3)21-24(25)26/h22-23H,4-21H2,1-3H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H48O2/c1-4-5-6-12-15-18-22(2)19-16-13-10-8-7-9-11-14-17-20-23(3)21-24(25)26/h22-23H,4-21H2,1-3H3,(H,25,26)/t22-,23-/m1/s1
AuxInfo	1/1/N:2,4,3,6,7,8,9,11,10,13,12,14,16,15,18,19,17,21,22,20,5,24,23,1,25,26/E:(25,26)/F:2,4,3,6,7,8,9,11,10,13,12,14,16,15,18,19,17,21,22,20,5,24,23,1,26,25/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s6;s7;;s9;s9;s10;s11;s8;s12;s13;s15;s14;s16;s17;s18;s19;s3s5s20;s4s21s22;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;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;s24;s26;/rC:;-11.9641,-12.7224,0;-.134,-2.2321,0;-6.134,-12.6244,0;-.5,-.866,0;-11.0981,-13.2224,0;-10.2321,-13.7224,0;-9.366,-14.2224,0;-4,-6.9282,0;-3.5,-6.0622,0;-4.5,-7.7942,0;-3,-5.1962,0;-5,-8.6603,0;-8.5,-14.7224,0;-2.5,-4.3301,0;-5.5,-9.5263,0;-2,-3.4641,0;-8,-13.8564,0;-6,-10.3923,0;-1.5,-2.5981,0;-7.5,-12.9904,0;-6.5,-11.2583,0;-1,-1.7321,0;-7,-12.1244,0;1,0,0;-.5,.866,0;-12.2141,-13.1554,0;-11.7141,-12.2894,0;-12.3971,-12.4724,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-5.884,-12.1913,0;-6.384,-13.0574,0;-5.701,-12.8744,0;-.933,-.616,0;-.067,-1.116,0;-10.8481,-12.7894,0;-11.3481,-13.6554,0;-9.9821,-13.2894,0;-10.4821,-14.1554,0;-9.116,-13.7894,0;-9.616,-14.6554,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-8.75,-15.1554,0;-8.067,-14.9724,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.433,-1.4821,0;-7.433,-11.8744,0;-.25,1.299,0;
Duplicates	ChEBI180080_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180080_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180080_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180080_s0.sdf