CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184999 (99682)

Formula C₁₂H₁₈O₃

MW 210.27

InChIKey SXQRVQKQTIWUKR-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 9

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 3.2473

PSA 50.44

MR 59.0948

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.36683

PM7_Total_Energy_ev -2603.18037

PM7_Electronic_Energy_ev -14675.09264

PM7_Dipole_Debye 1.96739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.114

PM7_LUMO_Energy_ev 0.565

PM7_COSMO_Area_square_ang 274.29

PM7_COSMO_Volue_cubic_ang 278.75

PM7_Electron_Affinity_ev -0.565

PM7_Ionization_Energy_ev 9.114

PM7_Energy_Gap_ev 9.679

PM7_Global_Hardness_ev 4.8395

PM7_Global_Softness_ev 0.20663291662361813

PM7_Chemical_Potential_ev -4.2745

PM7_Electronigativity_ev 4.2745

PM7_Back_Donation_Energy_ev -1.209875

PM7_Electrophilicity_ev 1.8877311964045873

OPENEYE_Name 8-(2-furyl)octanoic acid

SMILES c1cc(oc1)CCCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCCc1ccco1

InChI 1/C12H18O3/c13-12(14)9-5-3-1-2-4-7-11-8-6-10-15-11/h6,8,10H,1-5,7,9H2,(H,13,14)/f/h13H

InChI_3D 1S/C12H18O3/c13-12(14)9-5-3-1-2-4-7-11-8-6-10-15-11/h6,8,10H,1-5,7,9H2,(H,13,14)

AuxInfo 1/1/N:12,10,11,8,9,1,6,2,7,3,4,5,13,15,14/E:(13,14)/F:12,10,11,8,9,1,6,2,7,3,4,5,15,13,14/rA:33nCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s4;s5;s6;s7;s8;s9;s10s11;d5;s3s4;s5;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;8.9252,3.4133,0;2.2648,1.2595,0;7.9737,3.1056,0;3.2163,1.5672,0;7.0222,2.7979,0;4.1678,1.8749,0;6.0707,2.4902,0;5.1193,2.1825,0;9.6674,2.7431,0;.5008,1.5426,0;9.1345,4.3911,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;8.1276,2.6298,0;7.8199,3.5813,0;3.0624,2.0429,0;3.3701,1.0914,0;7.1761,2.3222,0;6.8684,3.2736,0;4.0139,2.3506,0;4.3216,1.3991,0;6.2246,2.0145,0;5.9169,2.966,0;4.9654,2.6583,0;5.2731,1.7068,0;9.6102,4.545,0;

Duplicates ChEBI184999

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184999.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184999.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184999.sdf

Formula	C₁₂H₁₈O₃
MW	210.27
InChIKey	SXQRVQKQTIWUKR-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	9
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	3.2473
PSA	50.44
MR	59.0948
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.36683
PM7_Total_Energy_ev	-2603.18037
PM7_Electronic_Energy_ev	-14675.09264
PM7_Dipole_Debye	1.96739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.114
PM7_LUMO_Energy_ev	0.565
PM7_COSMO_Area_square_ang	274.29
PM7_COSMO_Volue_cubic_ang	278.75
PM7_Electron_Affinity_ev	-0.565
PM7_Ionization_Energy_ev	9.114
PM7_Energy_Gap_ev	9.679
PM7_Global_Hardness_ev	4.8395
PM7_Global_Softness_ev	0.20663291662361813
PM7_Chemical_Potential_ev	-4.2745
PM7_Electronigativity_ev	4.2745
PM7_Back_Donation_Energy_ev	-1.209875
PM7_Electrophilicity_ev	1.8877311964045873
OPENEYE_Name	8-(2-furyl)octanoic acid
SMILES	c1cc(oc1)CCCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCCc1ccco1
InChI	1/C12H18O3/c13-12(14)9-5-3-1-2-4-7-11-8-6-10-15-11/h6,8,10H,1-5,7,9H2,(H,13,14)/f/h13H
InChI_3D	1S/C12H18O3/c13-12(14)9-5-3-1-2-4-7-11-8-6-10-15-11/h6,8,10H,1-5,7,9H2,(H,13,14)
AuxInfo	1/1/N:12,10,11,8,9,1,6,2,7,3,4,5,13,15,14/E:(13,14)/F:12,10,11,8,9,1,6,2,7,3,4,5,15,13,14/rA:33nCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s4;s5;s6;s7;s8;s9;s10s11;d5;s3s4;s5;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;8.9252,3.4133,0;2.2648,1.2595,0;7.9737,3.1056,0;3.2163,1.5672,0;7.0222,2.7979,0;4.1678,1.8749,0;6.0707,2.4902,0;5.1193,2.1825,0;9.6674,2.7431,0;.5008,1.5426,0;9.1345,4.3911,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;8.1276,2.6298,0;7.8199,3.5813,0;3.0624,2.0429,0;3.3701,1.0914,0;7.1761,2.3222,0;6.8684,3.2736,0;4.0139,2.3506,0;4.3216,1.3991,0;6.2246,2.0145,0;5.9169,2.966,0;4.9654,2.6583,0;5.2731,1.7068,0;9.6102,4.545,0;
Duplicates	ChEBI184999
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184999.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184999.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184999.sdf