CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179620_s0 (95580)

Formula C₁₉H₃₈O₂

MW 298.51

InChIKey QZEMXPHXFNUFBC-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 58

Rotat_Bonds 16

Unbranched_Chain 9

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 7.18

logP 6.4344

PSA 37.3

MR 95.2188

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.09724

PM7_Total_Energy_ev -3440.02774

PM7_Electronic_Energy_ev -25971.34943

PM7_Dipole_Debye 1.94871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.837

PM7_LUMO_Energy_ev 0.855

PM7_COSMO_Area_square_ang 411.91

PM7_COSMO_Volue_cubic_ang 449.41

PM7_Electron_Affinity_ev -0.855

PM7_Ionization_Energy_ev 10.837

PM7_Energy_Gap_ev 11.692

PM7_Global_Hardness_ev 5.846

PM7_Global_Softness_ev 0.17105713308244955

PM7_Chemical_Potential_ev -4.991

PM7_Electronigativity_ev 4.991

PM7_Back_Donation_Energy_ev -1.4615

PM7_Electrophilicity_ev 2.1305235203557986

OPENEYE_Name (4~{R},14~{R})-4,14-dimethylheptadecanoic acid

SMILES C(=O)(CCC(C)CCCCCCCCCC(C)CCC)O

Canonical_SMILES CCC[C@H](CCCCCCCCC[C@H](CCC(=O)O)C)C

InChI 1/C19H38O2/c1-4-12-17(2)13-10-8-6-5-7-9-11-14-18(3)15-16-19(20)21/h17-18H,4-16H2,1-3H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H38O2/c1-4-12-17(2)13-10-8-6-5-7-9-11-14-18(3)15-16-19(20)21/h17-18H,4-16H2,1-3H3,(H,20,21)/t17-,18-/m1/s1

AuxInfo 1/1/N:2,4,3,6,8,10,9,12,11,14,13,15,17,16,7,5,19,18,1,20,21/E:(20,21)/F:2,4,3,6,8,10,9,12,11,14,13,15,17,16,7,5,19,18,1,21,20/rA:59cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;;s8;s8;s9;s10;s11;s12;s6;s13;s14;s3s7s16;s4s15s17;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;s19;s21;/rC:;-13.1244,5.2679,0;-2.366,-2.0981,0;-10.0263,4.634,0;-.5,-.866,0;-12.2583,4.7679,0;-1,-1.7321,0;-6.1962,1.2679,0;-5.3301,.7679,0;-7.0622,1.7679,0;-4.4641,.2679,0;-7.9282,2.2679,0;-3.5981,-.2321,0;-8.7942,2.7679,0;-11.3923,4.2679,0;-2.7321,-.7321,0;-9.6603,3.2679,0;-1.866,-1.2321,0;-10.5263,3.7679,0;1,0,0;-.5,.866,0;-12.8744,5.701,0;-13.3744,4.8349,0;-13.5574,5.5179,0;-2.799,-1.8481,0;-1.933,-2.3481,0;-2.616,-2.5311,0;-9.5933,4.384,0;-10.4593,4.884,0;-9.7763,5.067,0;-.933,-.616,0;-.067,-1.116,0;-12.5083,4.3349,0;-12.0083,5.201,0;-.567,-1.9821,0;-1.25,-2.1651,0;-5.9462,1.701,0;-6.4462,.8349,0;-5.5801,.3349,0;-5.0801,1.201,0;-6.8122,2.201,0;-7.3122,1.3349,0;-4.7141,-.1651,0;-4.2141,.701,0;-7.6782,2.701,0;-8.1782,1.8349,0;-3.8481,-.6651,0;-3.3481,.201,0;-8.5442,3.201,0;-9.0442,2.3349,0;-11.6423,3.8349,0;-11.1423,4.701,0;-2.9821,-1.1651,0;-2.4821,-.299,0;-9.4103,3.701,0;-9.9103,2.8349,0;-1.616,-.799,0;-10.7763,3.3349,0;-.25,1.299,0;

Duplicates ChEBI179620_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179620_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179620_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179620_s0.sdf

Formula	C₁₉H₃₈O₂
MW	298.51
InChIKey	QZEMXPHXFNUFBC-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	58
Rotat_Bonds	16
Unbranched_Chain	9
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	7.18
logP	6.4344
PSA	37.3
MR	95.2188
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.09724
PM7_Total_Energy_ev	-3440.02774
PM7_Electronic_Energy_ev	-25971.34943
PM7_Dipole_Debye	1.94871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.837
PM7_LUMO_Energy_ev	0.855
PM7_COSMO_Area_square_ang	411.91
PM7_COSMO_Volue_cubic_ang	449.41
PM7_Electron_Affinity_ev	-0.855
PM7_Ionization_Energy_ev	10.837
PM7_Energy_Gap_ev	11.692
PM7_Global_Hardness_ev	5.846
PM7_Global_Softness_ev	0.17105713308244955
PM7_Chemical_Potential_ev	-4.991
PM7_Electronigativity_ev	4.991
PM7_Back_Donation_Energy_ev	-1.4615
PM7_Electrophilicity_ev	2.1305235203557986
OPENEYE_Name	(4~{R},14~{R})-4,14-dimethylheptadecanoic acid
SMILES	C(=O)(CCC(C)CCCCCCCCCC(C)CCC)O
Canonical_SMILES	CCC[C@H](CCCCCCCCC[C@H](CCC(=O)O)C)C
InChI	1/C19H38O2/c1-4-12-17(2)13-10-8-6-5-7-9-11-14-18(3)15-16-19(20)21/h17-18H,4-16H2,1-3H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H38O2/c1-4-12-17(2)13-10-8-6-5-7-9-11-14-18(3)15-16-19(20)21/h17-18H,4-16H2,1-3H3,(H,20,21)/t17-,18-/m1/s1
AuxInfo	1/1/N:2,4,3,6,8,10,9,12,11,14,13,15,17,16,7,5,19,18,1,20,21/E:(20,21)/F:2,4,3,6,8,10,9,12,11,14,13,15,17,16,7,5,19,18,1,21,20/rA:59cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;;s8;s8;s9;s10;s11;s12;s6;s13;s14;s3s7s16;s4s15s17;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;s19;s21;/rC:;-13.1244,5.2679,0;-2.366,-2.0981,0;-10.0263,4.634,0;-.5,-.866,0;-12.2583,4.7679,0;-1,-1.7321,0;-6.1962,1.2679,0;-5.3301,.7679,0;-7.0622,1.7679,0;-4.4641,.2679,0;-7.9282,2.2679,0;-3.5981,-.2321,0;-8.7942,2.7679,0;-11.3923,4.2679,0;-2.7321,-.7321,0;-9.6603,3.2679,0;-1.866,-1.2321,0;-10.5263,3.7679,0;1,0,0;-.5,.866,0;-12.8744,5.701,0;-13.3744,4.8349,0;-13.5574,5.5179,0;-2.799,-1.8481,0;-1.933,-2.3481,0;-2.616,-2.5311,0;-9.5933,4.384,0;-10.4593,4.884,0;-9.7763,5.067,0;-.933,-.616,0;-.067,-1.116,0;-12.5083,4.3349,0;-12.0083,5.201,0;-.567,-1.9821,0;-1.25,-2.1651,0;-5.9462,1.701,0;-6.4462,.8349,0;-5.5801,.3349,0;-5.0801,1.201,0;-6.8122,2.201,0;-7.3122,1.3349,0;-4.7141,-.1651,0;-4.2141,.701,0;-7.6782,2.701,0;-8.1782,1.8349,0;-3.8481,-.6651,0;-3.3481,.201,0;-8.5442,3.201,0;-9.0442,2.3349,0;-11.6423,3.8349,0;-11.1423,4.701,0;-2.9821,-1.1651,0;-2.4821,-.299,0;-9.4103,3.701,0;-9.9103,2.8349,0;-1.616,-.799,0;-10.7763,3.3349,0;-.25,1.299,0;
Duplicates	ChEBI179620_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179620_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179620_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179620_s0.sdf