CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179525_s0 (95499)

Formula C₁₃H₂₄O₄

MW 244.33

InChIKey KKWNWFFSNXXEFH-VTORVXMGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 1

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 2.49

logP 3.3026

PSA 74.6

MR 68.1486

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.27508

PM7_Total_Energy_ev -3104.22694

PM7_Electronic_Energy_ev -18909.92149

PM7_Dipole_Debye 3.22224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.11

PM7_LUMO_Energy_ev 0.792

PM7_COSMO_Area_square_ang 318.15

PM7_COSMO_Volue_cubic_ang 331.91

PM7_Electron_Affinity_ev -0.792

PM7_Ionization_Energy_ev 11.11

PM7_Energy_Gap_ev 11.902

PM7_Global_Hardness_ev 5.951

PM7_Global_Softness_ev 0.16803898504453033

PM7_Chemical_Potential_ev -5.159

PM7_Electronigativity_ev 5.159

PM7_Back_Donation_Energy_ev -1.48775

PM7_Electrophilicity_ev 2.236202402957486

OPENEYE_Name (4~{R})-4-methyldodecanedioic acid

SMILES C(=O)(CCCCCCCC(C)CCC(=O)O)O

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

InChI 1/C13H24O4/c1-11(9-10-13(16)17)7-5-3-2-4-6-8-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17)/f/h14,16H

InChI_3D 1S/C13H24O4/c1-11(9-10-13(16)17)7-5-3-2-4-6-8-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17)/t11-/m1/s1

AuxInfo 1/1/N:3,9,10,8,11,6,12,4,7,5,13,1,2,14,16,15,17/E:(14,15)(16,17)/F:3,9,10,8,11,6,12,4,7,5,13,1,2,16,14,17,15/rA:41cCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s8;s9;s10;s11;s3s7s12;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s17;/rC:;-8.7942,2.7679,0;-5.6962,2.134,0;-.5,-.866,0;-7.9282,2.2679,0;-1,-1.7321,0;-7.0622,1.7679,0;-1.866,-1.2321,0;-2.7321,-.7321,0;-3.5981,-.2321,0;-4.4641,.2679,0;-5.3301,.7679,0;-6.1962,1.2679,0;1,0,0;-9.6603,2.2679,0;-.5,.866,0;-8.7942,3.7679,0;-6.1292,2.384,0;-5.2631,1.884,0;-5.4462,2.567,0;-.933,-.616,0;-.067,-1.116,0;-8.1782,1.8349,0;-7.6782,2.701,0;-.567,-1.9821,0;-1.25,-2.1651,0;-7.3122,1.3349,0;-6.8122,2.201,0;-1.616,-.799,0;-2.116,-1.6651,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-3.3481,.201,0;-3.8481,-.6651,0;-4.2141,.701,0;-4.7141,-.1651,0;-5.0801,1.201,0;-5.5801,.3349,0;-6.4462,.8349,0;-.25,1.299,0;-9.2272,4.0179,0;

Duplicates ChEBI179525_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179525_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179525_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179525_s0.sdf

Formula	C₁₃H₂₄O₄
MW	244.33
InChIKey	KKWNWFFSNXXEFH-VTORVXMGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	1
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	2.49
logP	3.3026
PSA	74.6
MR	68.1486
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.27508
PM7_Total_Energy_ev	-3104.22694
PM7_Electronic_Energy_ev	-18909.92149
PM7_Dipole_Debye	3.22224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.11
PM7_LUMO_Energy_ev	0.792
PM7_COSMO_Area_square_ang	318.15
PM7_COSMO_Volue_cubic_ang	331.91
PM7_Electron_Affinity_ev	-0.792
PM7_Ionization_Energy_ev	11.11
PM7_Energy_Gap_ev	11.902
PM7_Global_Hardness_ev	5.951
PM7_Global_Softness_ev	0.16803898504453033
PM7_Chemical_Potential_ev	-5.159
PM7_Electronigativity_ev	5.159
PM7_Back_Donation_Energy_ev	-1.48775
PM7_Electrophilicity_ev	2.236202402957486
OPENEYE_Name	(4~{R})-4-methyldodecanedioic acid
SMILES	C(=O)(CCCCCCCC(C)CCC(=O)O)O
Canonical_SMILES	C[C@@H](CCC(=O)O)CCCCCCCC(=O)O
InChI	1/C13H24O4/c1-11(9-10-13(16)17)7-5-3-2-4-6-8-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17)/f/h14,16H
InChI_3D	1S/C13H24O4/c1-11(9-10-13(16)17)7-5-3-2-4-6-8-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17)/t11-/m1/s1
AuxInfo	1/1/N:3,9,10,8,11,6,12,4,7,5,13,1,2,14,16,15,17/E:(14,15)(16,17)/F:3,9,10,8,11,6,12,4,7,5,13,1,2,16,14,17,15/rA:41cCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s8;s9;s10;s11;s3s7s12;d1;d2;s1;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s17;/rC:;-8.7942,2.7679,0;-5.6962,2.134,0;-.5,-.866,0;-7.9282,2.2679,0;-1,-1.7321,0;-7.0622,1.7679,0;-1.866,-1.2321,0;-2.7321,-.7321,0;-3.5981,-.2321,0;-4.4641,.2679,0;-5.3301,.7679,0;-6.1962,1.2679,0;1,0,0;-9.6603,2.2679,0;-.5,.866,0;-8.7942,3.7679,0;-6.1292,2.384,0;-5.2631,1.884,0;-5.4462,2.567,0;-.933,-.616,0;-.067,-1.116,0;-8.1782,1.8349,0;-7.6782,2.701,0;-.567,-1.9821,0;-1.25,-2.1651,0;-7.3122,1.3349,0;-6.8122,2.201,0;-1.616,-.799,0;-2.116,-1.6651,0;-2.4821,-.299,0;-2.9821,-1.1651,0;-3.3481,.201,0;-3.8481,-.6651,0;-4.2141,.701,0;-4.7141,-.1651,0;-5.0801,1.201,0;-5.5801,.3349,0;-6.4462,.8349,0;-.25,1.299,0;-9.2272,4.0179,0;
Duplicates	ChEBI179525_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179525_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179525_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179525_s0.sdf