CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177831 (94081)

Formula C₁₉H₃₂O₃

MW 308.46

InChIKey TUQVXFOSXOCQCM-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 14

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 5.37

logP 5.6785

PSA 50.44

MR 93.0618

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.19762

PM7_Total_Energy_ev -3653.08138

PM7_Electronic_Energy_ev -29944.12665

PM7_Dipole_Debye 2.12511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.327

PM7_LUMO_Energy_ev 0.929

PM7_COSMO_Area_square_ang 362.54

PM7_COSMO_Volue_cubic_ang 443.34

PM7_Electron_Affinity_ev -0.929

PM7_Ionization_Energy_ev 8.327

PM7_Energy_Gap_ev 9.256

PM7_Global_Hardness_ev 4.628

PM7_Global_Softness_ev 0.21607605877268798

PM7_Chemical_Potential_ev -3.699

PM7_Electronigativity_ev 3.699

PM7_Back_Donation_Energy_ev -1.157

PM7_Electrophilicity_ev 1.4782412489196197

OPENEYE_Name 9-(3-methyl-5-pentyl-2-furyl)nonanoic acid

SMILES c1c(c(oc1CCCCC)CCCCCCCCC(=O)O)C

Canonical_SMILES CCCCCc1oc(c(c1)C)CCCCCCCCC(=O)O

InChI 1/C19H32O3/c1-3-4-9-12-17-15-16(2)18(22-17)13-10-7-5-6-8-11-14-19(20)21/h15H,3-14H2,1-2H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H32O3/c1-3-4-9-12-17-15-16(2)18(22-17)13-10-7-5-6-8-11-14-19(20)21/h15H,3-14H2,1-2H3,(H,20,21)

AuxInfo 1/1/N:7,6,11,15,18,19,16,17,12,13,14,8,9,10,1,2,3,4,5,20,22,21/E:(20,21)/F:7,6,11,15,18,19,16,17,12,13,14,8,9,10,1,2,3,4,5,22,20,21/rA:54nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s2;;s3;s4;s5;s7;s8;s9;s10;s11s12;s13;s14;s16;s17s18;d5;s3s4;s5;s1;s6;s6;s6;s7;s7;s7;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;1.5883,-.8097,0;-3.8026,3.1375,0;-1.2577,1.2604,0;2.2648,1.2595,0;8.9252,3.4133,0;-4.1112,2.1863,0;-2.2089,1.5691,0;3.2163,1.5672,0;7.9737,3.1056,0;-3.1601,1.8777,0;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;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;-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;-4.2655,1.7107,0;-4.5868,2.3406,0;-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;-3.0057,2.3533,0;-3.3144,1.4021,0;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 ChEBI177831

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177831.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177831.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177831.sdf

Formula	C₁₉H₃₂O₃
MW	308.46
InChIKey	TUQVXFOSXOCQCM-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	14
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	5.37
logP	5.6785
PSA	50.44
MR	93.0618
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.19762
PM7_Total_Energy_ev	-3653.08138
PM7_Electronic_Energy_ev	-29944.12665
PM7_Dipole_Debye	2.12511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.327
PM7_LUMO_Energy_ev	0.929
PM7_COSMO_Area_square_ang	362.54
PM7_COSMO_Volue_cubic_ang	443.34
PM7_Electron_Affinity_ev	-0.929
PM7_Ionization_Energy_ev	8.327
PM7_Energy_Gap_ev	9.256
PM7_Global_Hardness_ev	4.628
PM7_Global_Softness_ev	0.21607605877268798
PM7_Chemical_Potential_ev	-3.699
PM7_Electronigativity_ev	3.699
PM7_Back_Donation_Energy_ev	-1.157
PM7_Electrophilicity_ev	1.4782412489196197
OPENEYE_Name	9-(3-methyl-5-pentyl-2-furyl)nonanoic acid
SMILES	c1c(c(oc1CCCCC)CCCCCCCCC(=O)O)C
Canonical_SMILES	CCCCCc1oc(c(c1)C)CCCCCCCCC(=O)O
InChI	1/C19H32O3/c1-3-4-9-12-17-15-16(2)18(22-17)13-10-7-5-6-8-11-14-19(20)21/h15H,3-14H2,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H32O3/c1-3-4-9-12-17-15-16(2)18(22-17)13-10-7-5-6-8-11-14-19(20)21/h15H,3-14H2,1-2H3,(H,20,21)
AuxInfo	1/1/N:7,6,11,15,18,19,16,17,12,13,14,8,9,10,1,2,3,4,5,20,22,21/E:(20,21)/F:7,6,11,15,18,19,16,17,12,13,14,8,9,10,1,2,3,4,5,22,20,21/rA:54nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s2;;s3;s4;s5;s7;s8;s9;s10;s11s12;s13;s14;s16;s17s18;d5;s3s4;s5;s1;s6;s6;s6;s7;s7;s7;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;1.5883,-.8097,0;-3.8026,3.1375,0;-1.2577,1.2604,0;2.2648,1.2595,0;8.9252,3.4133,0;-4.1112,2.1863,0;-2.2089,1.5691,0;3.2163,1.5672,0;7.9737,3.1056,0;-3.1601,1.8777,0;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;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-4.2782,3.2918,0;-3.327,2.9832,0;-3.6483,3.6131,0;-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;-4.2655,1.7107,0;-4.5868,2.3406,0;-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;-3.0057,2.3533,0;-3.3144,1.4021,0;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	ChEBI177831
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177831.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177831.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177831.sdf