CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187029 (101487)

Formula C₂₀H₃₄O₃

MW 322.49

InChIKey GGNZKBPHAMNUOU-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 57

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 5.67

logP 5.9869

PSA 50.44

MR 98.0278

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.94682

PM7_Total_Energy_ev -3803.20394

PM7_Electronic_Energy_ev -32510.91609

PM7_Dipole_Debye 1.82312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.282

PM7_LUMO_Energy_ev 0.94

PM7_COSMO_Area_square_ang 367.81

PM7_COSMO_Volue_cubic_ang 473.67

PM7_Electron_Affinity_ev -0.94

PM7_Ionization_Energy_ev 8.282

PM7_Energy_Gap_ev 9.222

PM7_Global_Hardness_ev 4.611

PM7_Global_Softness_ev 0.2168726957276079

PM7_Chemical_Potential_ev -3.671

PM7_Electronigativity_ev 3.671

PM7_Back_Donation_Energy_ev -1.15275

PM7_Electrophilicity_ev 1.4613143569724572

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

SMILES c1(c(c(oc1CCCCC)CCCCCCCCC(=O)O)C)C

Canonical_SMILES CCCCCc1oc(c(c1C)C)CCCCCCCCC(=O)O

InChI 1/C20H34O3/c1-4-5-10-13-18-16(2)17(3)19(23-18)14-11-8-6-7-9-12-15-20(21)22/h4-15H2,1-3H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H34O3/c1-4-5-10-13-18-16(2)17(3)19(23-18)14-11-8-6-7-9-12-15-20(21)22/h4-15H2,1-3H3,(H,21,22)

AuxInfo 1/1/N:8,6,7,12,16,19,20,17,18,13,14,15,9,10,11,1,2,3,4,5,21,23,22/E:(21,22)/F:8,6,7,12,16,19,20,17,18,13,14,15,9,10,11,1,2,3,4,5,23,21,22/rA:57nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s1;s2;;s3;s4;s5;s8;s9;s10;s11;s12s13;s14;s15;s17;s18s19;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;s20;s20;s23;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;9.8767,3.721,0;-.5888,-.8082,0;1.5883,-.8097,0;-3.8026,3.1375,0;-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;-.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;-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 ChEBI187029

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187029.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187029.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187029.sdf

Formula	C₂₀H₃₄O₃
MW	322.49
InChIKey	GGNZKBPHAMNUOU-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	57
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	5.67
logP	5.9869
PSA	50.44
MR	98.0278
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.94682
PM7_Total_Energy_ev	-3803.20394
PM7_Electronic_Energy_ev	-32510.91609
PM7_Dipole_Debye	1.82312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.282
PM7_LUMO_Energy_ev	0.94
PM7_COSMO_Area_square_ang	367.81
PM7_COSMO_Volue_cubic_ang	473.67
PM7_Electron_Affinity_ev	-0.94
PM7_Ionization_Energy_ev	8.282
PM7_Energy_Gap_ev	9.222
PM7_Global_Hardness_ev	4.611
PM7_Global_Softness_ev	0.2168726957276079
PM7_Chemical_Potential_ev	-3.671
PM7_Electronigativity_ev	3.671
PM7_Back_Donation_Energy_ev	-1.15275
PM7_Electrophilicity_ev	1.4613143569724572
OPENEYE_Name	9-(3,4-dimethyl-5-pentyl-2-furyl)nonanoic acid
SMILES	c1(c(c(oc1CCCCC)CCCCCCCCC(=O)O)C)C
Canonical_SMILES	CCCCCc1oc(c(c1C)C)CCCCCCCCC(=O)O
InChI	1/C20H34O3/c1-4-5-10-13-18-16(2)17(3)19(23-18)14-11-8-6-7-9-12-15-20(21)22/h4-15H2,1-3H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H34O3/c1-4-5-10-13-18-16(2)17(3)19(23-18)14-11-8-6-7-9-12-15-20(21)22/h4-15H2,1-3H3,(H,21,22)
AuxInfo	1/1/N:8,6,7,12,16,19,20,17,18,13,14,15,9,10,11,1,2,3,4,5,21,23,22/E:(21,22)/F:8,6,7,12,16,19,20,17,18,13,14,15,9,10,11,1,2,3,4,5,23,21,22/rA:57nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s1;s2;;s3;s4;s5;s8;s9;s10;s11;s12s13;s14;s15;s17;s18s19;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;s20;s20;s23;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;9.8767,3.721,0;-.5888,-.8082,0;1.5883,-.8097,0;-3.8026,3.1375,0;-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;-.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;-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	ChEBI187029
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187029.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187029.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187029.sdf