CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187691 (102097)

Formula C₁₉H₃₂O₃

MW 308.46

InChIKey IZEBSZFMLJHHME-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 13

Unbranched_Chain 8

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 1

XLogP3 0

XLogP 5.17

logP 5.5968

PSA 50.44

MR 93.2208

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.93498

PM7_Total_Energy_ev -3653.24765

PM7_Electronic_Energy_ev -30513.69199

PM7_Dipole_Debye 1.8483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.277

PM7_LUMO_Energy_ev 0.942

PM7_COSMO_Area_square_ang 347.98

PM7_COSMO_Volue_cubic_ang 450.89

PM7_Electron_Affinity_ev -0.942

PM7_Ionization_Energy_ev 8.277

PM7_Energy_Gap_ev 9.219

PM7_Global_Hardness_ev 4.6095

PM7_Global_Softness_ev 0.21694326933506888

PM7_Chemical_Potential_ev -3.6675

PM7_Electronigativity_ev 3.6675

PM7_Back_Donation_Energy_ev -1.152375

PM7_Electrophilicity_ev 1.459003823625122

OPENEYE_Name 9-(5-butyl-3,4-dimethyl-2-furyl)nonanoic acid

SMILES c1(c(c(oc1CCCC)CCCCCCCCC(=O)O)C)C

Canonical_SMILES CCCCc1oc(c(c1C)C)CCCCCCCCC(=O)O

InChI 1/C19H32O3/c1-4-5-12-17-15(2)16(3)18(22-17)13-10-8-6-7-9-11-14-19(20)21/h4-14H2,1-3H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H32O3/c1-4-5-12-17-15(2)16(3)18(22-17)13-10-8-6-7-9-11-14-19(20)21/h4-14H2,1-3H3,(H,20,21)

AuxInfo 1/1/N:8,6,7,12,13,18,19,16,17,14,15,9,10,11,1,2,3,4,5,20,22,21/E:(20,21)/F:8,6,7,12,13,18,19,16,17,14,15,9,10,11,1,2,3,4,5,22,20,21/rA:54nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s1;s2;;s3;s4;s5;s8;s9s12;s10;s11;s14;s15;s16;s17s18;d5;s3s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;9.8767,3.721,0;-.5888,-.8082,0;1.5883,-.8097,0;-3.4687,.9265,0;-1.2577,1.2604,0;2.2648,1.2595,0;8.9252,3.4133,0;-3.1601,1.8777,0;-2.2089,1.5691,0;3.2163,1.5672,0;7.9737,3.1056,0;4.1678,1.8749,0;7.0222,2.7979,0;5.1193,2.1825,0;6.0707,2.4902,0;10.6189,3.0508,0;.5008,1.5426,0;10.086,4.6988,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-2.9931,.7722,0;-3.9443,1.0808,0;-3.623,.4509,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;9.0791,2.9375,0;8.7714,3.889,0;-3.0057,2.3533,0;-3.6356,2.032,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.0624,2.0429,0;3.3701,1.0914,0;8.1276,2.6298,0;7.8199,3.5813,0;4.0139,2.3506,0;4.3216,1.3991,0;7.1761,2.3222,0;6.8684,3.2736,0;4.9654,2.6583,0;5.2731,1.7068,0;6.2246,2.0145,0;5.9169,2.966,0;10.5617,4.8526,0;

Duplicates ChEBI187691

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187691.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187691.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187691.sdf

Formula	C₁₉H₃₂O₃
MW	308.46
InChIKey	IZEBSZFMLJHHME-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	13
Unbranched_Chain	8
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	1
XLogP3	0
XLogP	5.17
logP	5.5968
PSA	50.44
MR	93.2208
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.93498
PM7_Total_Energy_ev	-3653.24765
PM7_Electronic_Energy_ev	-30513.69199
PM7_Dipole_Debye	1.8483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.277
PM7_LUMO_Energy_ev	0.942
PM7_COSMO_Area_square_ang	347.98
PM7_COSMO_Volue_cubic_ang	450.89
PM7_Electron_Affinity_ev	-0.942
PM7_Ionization_Energy_ev	8.277
PM7_Energy_Gap_ev	9.219
PM7_Global_Hardness_ev	4.6095
PM7_Global_Softness_ev	0.21694326933506888
PM7_Chemical_Potential_ev	-3.6675
PM7_Electronigativity_ev	3.6675
PM7_Back_Donation_Energy_ev	-1.152375
PM7_Electrophilicity_ev	1.459003823625122
OPENEYE_Name	9-(5-butyl-3,4-dimethyl-2-furyl)nonanoic acid
SMILES	c1(c(c(oc1CCCC)CCCCCCCCC(=O)O)C)C
Canonical_SMILES	CCCCc1oc(c(c1C)C)CCCCCCCCC(=O)O
InChI	1/C19H32O3/c1-4-5-12-17-15(2)16(3)18(22-17)13-10-8-6-7-9-11-14-19(20)21/h4-14H2,1-3H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H32O3/c1-4-5-12-17-15(2)16(3)18(22-17)13-10-8-6-7-9-11-14-19(20)21/h4-14H2,1-3H3,(H,20,21)
AuxInfo	1/1/N:8,6,7,12,13,18,19,16,17,14,15,9,10,11,1,2,3,4,5,20,22,21/E:(20,21)/F:8,6,7,12,13,18,19,16,17,14,15,9,10,11,1,2,3,4,5,22,20,21/rA:54nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s1;s2;;s3;s4;s5;s8;s9s12;s10;s11;s14;s15;s16;s17s18;d5;s3s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;9.8767,3.721,0;-.5888,-.8082,0;1.5883,-.8097,0;-3.4687,.9265,0;-1.2577,1.2604,0;2.2648,1.2595,0;8.9252,3.4133,0;-3.1601,1.8777,0;-2.2089,1.5691,0;3.2163,1.5672,0;7.9737,3.1056,0;4.1678,1.8749,0;7.0222,2.7979,0;5.1193,2.1825,0;6.0707,2.4902,0;10.6189,3.0508,0;.5008,1.5426,0;10.086,4.6988,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-2.9931,.7722,0;-3.9443,1.0808,0;-3.623,.4509,0;-1.412,.7848,0;-1.1034,1.736,0;2.1109,1.7352,0;2.4186,.7837,0;9.0791,2.9375,0;8.7714,3.889,0;-3.0057,2.3533,0;-3.6356,2.032,0;-2.3632,1.0935,0;-2.0546,2.0446,0;3.0624,2.0429,0;3.3701,1.0914,0;8.1276,2.6298,0;7.8199,3.5813,0;4.0139,2.3506,0;4.3216,1.3991,0;7.1761,2.3222,0;6.8684,3.2736,0;4.9654,2.6583,0;5.2731,1.7068,0;6.2246,2.0145,0;5.9169,2.966,0;10.5617,4.8526,0;
Duplicates	ChEBI187691
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187691.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187691.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187691.sdf