CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192113 (105775)

Formula C₂₀H₃₂O₃

MW 320.47

InChIKey UNDSCTSUAHGQSH-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 13

Unbranched_Chain 10

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 5.56

logP 6.0675

PSA 50.44

MR 98.3458

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.04558

PM7_Total_Energy_ev -3775.63999

PM7_Electronic_Energy_ev -27828.8143

PM7_Dipole_Debye 1.82503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.129

PM7_LUMO_Energy_ev 0.163

PM7_COSMO_Area_square_ang 415.39

PM7_COSMO_Volue_cubic_ang 446.32

PM7_Electron_Affinity_ev -0.163

PM7_Ionization_Energy_ev 8.129

PM7_Energy_Gap_ev 8.292

PM7_Global_Hardness_ev 4.146

PM7_Global_Softness_ev 0.241196333815726

PM7_Chemical_Potential_ev -3.983

PM7_Electronigativity_ev 3.983

PM7_Back_Donation_Energy_ev -1.0365

PM7_Electrophilicity_ev 1.913204172696575

OPENEYE_Name 11-[3,4-dimethyl-5-[(~{E})-prop-1-enyl]-2-furyl]undecanoic acid

SMILES c1(c(c(oc1C=CC)CCCCCCCCCCC(=O)O)C)C

Canonical_SMILES C/C=C/c1oc(c(c1C)C)CCCCCCCCCCC(=O)O

InChI 1/C20H32O3/c1-4-13-18-16(2)17(3)19(23-18)14-11-9-7-5-6-8-10-12-15-20(21)22/h4,13H,5-12,14-15H2,1-3H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H32O3/c1-4-13-18-16(2)17(3)19(23-18)14-11-9-7-5-6-8-10-12-15-20(21)22/h4,13H,5-12,14-15H2,1-3H3,(H,21,22)/b13-4+

AuxInfo 1/1/N:10,8,9,6,19,20,17,18,15,16,13,14,5,11,12,1,2,3,4,7,21,23,22/E:(21,22)/F:10,8,9,6,19,20,17,18,15,16,13,14,5,11,12,1,2,3,4,7,23,21,22/rA:55nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;w5;;s1;s2;s6;s4;s7;s11;s12;s13;s14;s15;s16;s17;s18s19;d7;s3s4;s7;s5;s6;s8;s8;s8;s9;s9;s9;s10;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;-1.2577,1.2604,0;-2.0006,.591,0;11.7797,4.3363,0;-.5888,-.8082,0;1.5883,-.8097,0;-2.9517,.8996,0;2.2648,1.2595,0;10.8282,4.0286,0;3.2163,1.5672,0;9.8767,3.721,0;4.1678,1.8749,0;8.9252,3.4133,0;5.1193,2.1825,0;7.9737,3.1056,0;6.0707,2.4902,0;7.0222,2.7979,0;12.5219,3.6661,0;.5008,1.5426,0;11.989,5.3142,0;-1.3618,1.7495,0;-1.8964,.102,0;-.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;-3.106,.424,0;-2.7974,1.3752,0;-3.4273,1.0539,0;2.1109,1.7352,0;2.4186,.7837,0;10.982,3.5529,0;10.6743,4.5044,0;3.0624,2.0429,0;3.3701,1.0914,0;10.0305,3.2452,0;9.7229,4.1967,0;4.0139,2.3506,0;4.3216,1.3991,0;9.0791,2.9375,0;8.7714,3.889,0;4.9654,2.6583,0;5.2731,1.7068,0;8.1276,2.6298,0;7.8199,3.5813,0;5.9169,2.966,0;6.2246,2.0145,0;7.1761,2.3222,0;6.8684,3.2736,0;12.4647,5.468,0;

Duplicates ChEBI192113

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192113.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192113.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192113.sdf

Formula	C₂₀H₃₂O₃
MW	320.47
InChIKey	UNDSCTSUAHGQSH-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	13
Unbranched_Chain	10
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	5.56
logP	6.0675
PSA	50.44
MR	98.3458
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.04558
PM7_Total_Energy_ev	-3775.63999
PM7_Electronic_Energy_ev	-27828.8143
PM7_Dipole_Debye	1.82503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.129
PM7_LUMO_Energy_ev	0.163
PM7_COSMO_Area_square_ang	415.39
PM7_COSMO_Volue_cubic_ang	446.32
PM7_Electron_Affinity_ev	-0.163
PM7_Ionization_Energy_ev	8.129
PM7_Energy_Gap_ev	8.292
PM7_Global_Hardness_ev	4.146
PM7_Global_Softness_ev	0.241196333815726
PM7_Chemical_Potential_ev	-3.983
PM7_Electronigativity_ev	3.983
PM7_Back_Donation_Energy_ev	-1.0365
PM7_Electrophilicity_ev	1.913204172696575
OPENEYE_Name	11-[3,4-dimethyl-5-[(~{E})-prop-1-enyl]-2-furyl]undecanoic acid
SMILES	c1(c(c(oc1C=CC)CCCCCCCCCCC(=O)O)C)C
Canonical_SMILES	C/C=C/c1oc(c(c1C)C)CCCCCCCCCCC(=O)O
InChI	1/C20H32O3/c1-4-13-18-16(2)17(3)19(23-18)14-11-9-7-5-6-8-10-12-15-20(21)22/h4,13H,5-12,14-15H2,1-3H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H32O3/c1-4-13-18-16(2)17(3)19(23-18)14-11-9-7-5-6-8-10-12-15-20(21)22/h4,13H,5-12,14-15H2,1-3H3,(H,21,22)/b13-4+
AuxInfo	1/1/N:10,8,9,6,19,20,17,18,15,16,13,14,5,11,12,1,2,3,4,7,21,23,22/E:(21,22)/F:10,8,9,6,19,20,17,18,15,16,13,14,5,11,12,1,2,3,4,7,23,21,22/rA:55nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;w5;;s1;s2;s6;s4;s7;s11;s12;s13;s14;s15;s16;s17;s18s19;d7;s3s4;s7;s5;s6;s8;s8;s8;s9;s9;s9;s10;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;-1.2577,1.2604,0;-2.0006,.591,0;11.7797,4.3363,0;-.5888,-.8082,0;1.5883,-.8097,0;-2.9517,.8996,0;2.2648,1.2595,0;10.8282,4.0286,0;3.2163,1.5672,0;9.8767,3.721,0;4.1678,1.8749,0;8.9252,3.4133,0;5.1193,2.1825,0;7.9737,3.1056,0;6.0707,2.4902,0;7.0222,2.7979,0;12.5219,3.6661,0;.5008,1.5426,0;11.989,5.3142,0;-1.3618,1.7495,0;-1.8964,.102,0;-.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;-3.106,.424,0;-2.7974,1.3752,0;-3.4273,1.0539,0;2.1109,1.7352,0;2.4186,.7837,0;10.982,3.5529,0;10.6743,4.5044,0;3.0624,2.0429,0;3.3701,1.0914,0;10.0305,3.2452,0;9.7229,4.1967,0;4.0139,2.3506,0;4.3216,1.3991,0;9.0791,2.9375,0;8.7714,3.889,0;4.9654,2.6583,0;5.2731,1.7068,0;8.1276,2.6298,0;7.8199,3.5813,0;5.9169,2.966,0;6.2246,2.0145,0;7.1761,2.3222,0;6.8684,3.2736,0;12.4647,5.468,0;
Duplicates	ChEBI192113
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192113.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192113.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192113.sdf