CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180081_s0 (96008)

Formula C₂₄H₄₈O₂

MW 368.64

InChIKey ZFMBTKXCQZOFGH-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 22

Unbranched_Chain 19

Chiral_Centers 1

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 9.9

logP 8.529

PSA 37.3

MR 119.254

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.46675

PM7_Total_Energy_ev -4189.89099

PM7_Electronic_Energy_ev -32512.29163

PM7_Dipole_Debye 1.9033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.733

PM7_LUMO_Energy_ev 0.802

PM7_COSMO_Area_square_ang 521.43

PM7_COSMO_Volue_cubic_ang 558.68

PM7_Electron_Affinity_ev -0.802

PM7_Ionization_Energy_ev 10.733

PM7_Energy_Gap_ev 11.535

PM7_Global_Hardness_ev 5.7675

PM7_Global_Softness_ev 0.17338534893801474

PM7_Chemical_Potential_ev -4.9655

PM7_Electronigativity_ev 4.9655

PM7_Back_Donation_Energy_ev -1.441875

PM7_Electrophilicity_ev 2.1375110749891633

OPENEYE_Name (21~{R})-21-methyltricosanoic acid

SMILES C(=O)(CCCCCCCCCCCCCCCCCCCC(C)CC)O

Canonical_SMILES CC[C@H](CCCCCCCCCCCCCCCCCCCC(=O)O)C

InChI 1/C24H48O2/c1-3-23(2)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24(25)26/h23H,3-22H2,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H48O2/c1-3-23(2)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24(25)26/h23H,3-22H2,1-2H3,(H,25,26)/t23-/m1/s1

AuxInfo 1/1/N:2,3,5,14,15,13,16,12,17,11,18,10,19,9,20,8,21,7,22,6,23,4,24,1,25,26/E:(25,26)/F:2,3,5,14,15,13,16,12,17,11,18,10,19,9,20,8,21,7,22,6,23,4,24,1,26,25/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s3s5s23;d1;s1;s2;s2;s2;s3;s3;s3;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;s23;s24;s26;/rC:;-.0718,-16.1244,0;-2.3038,-15.9904,0;-.5,-.866,0;-.9378,-15.6244,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-5,-8.6603,0;-5.5,-9.5263,0;-6,-10.3923,0;-6.5,-11.2583,0;-7,-12.1244,0;-6.134,-12.6244,0;-5.2679,-13.1244,0;-4.4019,-13.6244,0;-3.5359,-14.1244,0;-2.6699,-14.6244,0;-1.8038,-15.1244,0;1,0,0;-.5,.866,0;-.3218,-16.5574,0;.1782,-15.6913,0;.3612,-16.3744,0;-2.7369,-15.7404,0;-1.8708,-16.2404,0;-2.5538,-16.4234,0;-.067,-1.116,0;-.933,-.616,0;-.6878,-15.1913,0;-1.1878,-16.0574,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-7.433,-11.8744,0;-7.25,-12.5574,0;-6.384,-13.0574,0;-5.884,-12.1913,0;-5.5179,-13.5574,0;-5.0179,-12.6913,0;-4.6519,-14.0574,0;-4.1519,-13.1913,0;-3.7859,-14.5574,0;-3.2859,-13.6913,0;-2.9199,-15.0574,0;-2.4199,-14.1913,0;-1.5538,-14.6913,0;-.25,1.299,0;

Duplicates ChEBI180081_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180081_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180081_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180081_s0.sdf

Formula	C₂₄H₄₈O₂
MW	368.64
InChIKey	ZFMBTKXCQZOFGH-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	22
Unbranched_Chain	19
Chiral_Centers	1
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	9.9
logP	8.529
PSA	37.3
MR	119.254
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.46675
PM7_Total_Energy_ev	-4189.89099
PM7_Electronic_Energy_ev	-32512.29163
PM7_Dipole_Debye	1.9033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.733
PM7_LUMO_Energy_ev	0.802
PM7_COSMO_Area_square_ang	521.43
PM7_COSMO_Volue_cubic_ang	558.68
PM7_Electron_Affinity_ev	-0.802
PM7_Ionization_Energy_ev	10.733
PM7_Energy_Gap_ev	11.535
PM7_Global_Hardness_ev	5.7675
PM7_Global_Softness_ev	0.17338534893801474
PM7_Chemical_Potential_ev	-4.9655
PM7_Electronigativity_ev	4.9655
PM7_Back_Donation_Energy_ev	-1.441875
PM7_Electrophilicity_ev	2.1375110749891633
OPENEYE_Name	(21~{R})-21-methyltricosanoic acid
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCC(C)CC)O
Canonical_SMILES	CC[C@H](CCCCCCCCCCCCCCCCCCCC(=O)O)C
InChI	1/C24H48O2/c1-3-23(2)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24(25)26/h23H,3-22H2,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H48O2/c1-3-23(2)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24(25)26/h23H,3-22H2,1-2H3,(H,25,26)/t23-/m1/s1
AuxInfo	1/1/N:2,3,5,14,15,13,16,12,17,11,18,10,19,9,20,8,21,7,22,6,23,4,24,1,25,26/E:(25,26)/F:2,3,5,14,15,13,16,12,17,11,18,10,19,9,20,8,21,7,22,6,23,4,24,1,26,25/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s3s5s23;d1;s1;s2;s2;s2;s3;s3;s3;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;s23;s24;s26;/rC:;-.0718,-16.1244,0;-2.3038,-15.9904,0;-.5,-.866,0;-.9378,-15.6244,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;-5,-8.6603,0;-5.5,-9.5263,0;-6,-10.3923,0;-6.5,-11.2583,0;-7,-12.1244,0;-6.134,-12.6244,0;-5.2679,-13.1244,0;-4.4019,-13.6244,0;-3.5359,-14.1244,0;-2.6699,-14.6244,0;-1.8038,-15.1244,0;1,0,0;-.5,.866,0;-.3218,-16.5574,0;.1782,-15.6913,0;.3612,-16.3744,0;-2.7369,-15.7404,0;-1.8708,-16.2404,0;-2.5538,-16.4234,0;-.067,-1.116,0;-.933,-.616,0;-.6878,-15.1913,0;-1.1878,-16.0574,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-7.433,-11.8744,0;-7.25,-12.5574,0;-6.384,-13.0574,0;-5.884,-12.1913,0;-5.5179,-13.5574,0;-5.0179,-12.6913,0;-4.6519,-14.0574,0;-4.1519,-13.1913,0;-3.7859,-14.5574,0;-3.2859,-13.6913,0;-2.9199,-15.0574,0;-2.4199,-14.1913,0;-1.5538,-14.6913,0;-.25,1.299,0;
Duplicates	ChEBI180081_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180081_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180081_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180081_s0.sdf