CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180323_s0 (96193)

Formula C₁₀H₁₈O₄

MW 202.25

InChIKey YXTSFTNUPXGYDZ-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 1.9882

PSA 74.6

MR 53.7276

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.73734

PM7_Total_Energy_ev -2654.34493

PM7_Electronic_Energy_ev -15247.85163

PM7_Dipole_Debye 3.64446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.908

PM7_LUMO_Energy_ev 0.787

PM7_COSMO_Area_square_ang 251.82

PM7_COSMO_Volue_cubic_ang 264.61

PM7_Electron_Affinity_ev -0.787

PM7_Ionization_Energy_ev 10.908

PM7_Energy_Gap_ev 11.695

PM7_Global_Hardness_ev 5.8475

PM7_Global_Softness_ev 0.17101325352714836

PM7_Chemical_Potential_ev -5.0605

PM7_Electronigativity_ev 5.0605

PM7_Back_Donation_Energy_ev -1.461875

PM7_Electrophilicity_ev 2.1897101539119284

OPENEYE_Name (2~{R},6~{S})-2,6-dimethyloctanedioic acid

SMILES C(=O)(CC(C)CCCC(C(=O)O)C)O

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

InChI 1/C10H18O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h7-8H,3-6H2,1-2H3,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C10H18O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h7-8H,3-6H2,1-2H3,(H,11,12)(H,13,14)/t7-,8+/m0/s1

AuxInfo 1/1/N:4,3,6,8,7,5,10,9,1,2,11,13,12,14/E:(11,12)(13,14)/F:4,3,6,8,7,5,10,9,1,2,13,11,14,12/rA:32cCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s6;s2s3s7;s4s5s8;d1;d2;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s14;/rC:;-3.866,-4.6962,0;-3.5,-6.0622,0;-.134,-2.2321,0;-.5,-.866,0;-2,-3.4641,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-3,-5.1962,0;-1,-1.7321,0;1,0,0;-4.7321,-5.1962,0;-.5,.866,0;-3.866,-3.6962,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.75,-6.4952,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-.933,-.616,0;-.067,-1.116,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.567,-5.4462,0;-1.433,-1.4821,0;-.25,1.299,0;-4.299,-3.4462,0;

Duplicates ChEBI180323_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180323_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180323_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180323_s0.sdf

Formula	C₁₀H₁₈O₄
MW	202.25
InChIKey	YXTSFTNUPXGYDZ-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	1.9882
PSA	74.6
MR	53.7276
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.73734
PM7_Total_Energy_ev	-2654.34493
PM7_Electronic_Energy_ev	-15247.85163
PM7_Dipole_Debye	3.64446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.908
PM7_LUMO_Energy_ev	0.787
PM7_COSMO_Area_square_ang	251.82
PM7_COSMO_Volue_cubic_ang	264.61
PM7_Electron_Affinity_ev	-0.787
PM7_Ionization_Energy_ev	10.908
PM7_Energy_Gap_ev	11.695
PM7_Global_Hardness_ev	5.8475
PM7_Global_Softness_ev	0.17101325352714836
PM7_Chemical_Potential_ev	-5.0605
PM7_Electronigativity_ev	5.0605
PM7_Back_Donation_Energy_ev	-1.461875
PM7_Electrophilicity_ev	2.1897101539119284
OPENEYE_Name	(2~{R},6~{S})-2,6-dimethyloctanedioic acid
SMILES	C(=O)(CC(C)CCCC(C(=O)O)C)O
Canonical_SMILES	OC(=O)C[C@H](CCC[C@H](C(=O)O)C)C
InChI	1/C10H18O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h7-8H,3-6H2,1-2H3,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C10H18O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h7-8H,3-6H2,1-2H3,(H,11,12)(H,13,14)/t7-,8+/m0/s1
AuxInfo	1/1/N:4,3,6,8,7,5,10,9,1,2,11,13,12,14/E:(11,12)(13,14)/F:4,3,6,8,7,5,10,9,1,2,13,11,14,12/rA:32cCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s6;s6;s2s3s7;s4s5s8;d1;d2;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s14;/rC:;-3.866,-4.6962,0;-3.5,-6.0622,0;-.134,-2.2321,0;-.5,-.866,0;-2,-3.4641,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-3,-5.1962,0;-1,-1.7321,0;1,0,0;-4.7321,-5.1962,0;-.5,.866,0;-3.866,-3.6962,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.75,-6.4952,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-.933,-.616,0;-.067,-1.116,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.567,-5.4462,0;-1.433,-1.4821,0;-.25,1.299,0;-4.299,-3.4462,0;
Duplicates	ChEBI180323_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180323_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180323_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180323_s0.sdf