CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187579 (101992)

Formula C₂₂H₃₆O₃

MW 348.52

InChIKey JDPJNLGDCVKZFL-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 15

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 6.41

logP 6.8477

PSA 50.44

MR 107.96

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.54915

PM7_Total_Energy_ev -4075.53623

PM7_Electronic_Energy_ev -31387.71154

PM7_Dipole_Debye 1.79251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.141

PM7_LUMO_Energy_ev 0.143

PM7_COSMO_Area_square_ang 455.32

PM7_COSMO_Volue_cubic_ang 489.69

PM7_Electron_Affinity_ev -0.143

PM7_Ionization_Energy_ev 8.141

PM7_Energy_Gap_ev 8.284

PM7_Global_Hardness_ev 4.142

PM7_Global_Softness_ev 0.24142926122646063

PM7_Chemical_Potential_ev -3.999

PM7_Electronigativity_ev 3.999

PM7_Back_Donation_Energy_ev -1.0355

PM7_Electrophilicity_ev 1.93046849348141

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

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

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

InChI 1/C22H36O3/c1-4-5-12-15-20-18(2)19(3)21(25-20)16-13-10-8-6-7-9-11-14-17-22(23)24/h12,15H,4-11,13-14,16-17H2,1-3H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H36O3/c1-4-5-12-15-20-18(2)19(3)21(25-20)16-13-10-8-6-7-9-11-14-17-22(23)24/h12,15H,4-11,13-14,16-17H2,1-3H3,(H,23,24)/b15-12+

AuxInfo 1/1/N:10,8,9,14,12,21,22,19,20,17,18,6,15,16,5,11,13,1,2,3,4,7,23,25,24/E:(23,24)/F:10,8,9,14,12,21,22,19,20,17,18,6,15,16,5,11,13,1,2,3,4,7,25,23,24/rA:61nCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;w5;;s1;s2;;s4;s6;s7;s10s12;s11;s13;s15;s16;s17;s18;s19;s20s21;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;s21;s21;s22;s22;s25;/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;-4.8541,1.5169,0;2.2648,1.2595,0;-2.9517,.8996,0;10.8282,4.0286,0;-3.9029,1.2082,0;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;-5.0084,1.0413,0;-4.6998,1.9925,0;-5.3297,1.6712,0;2.1109,1.7352,0;2.4186,.7837,0;-3.106,.424,0;-2.7974,1.3752,0;10.982,3.5529,0;10.6743,4.5044,0;-4.0572,.7326,0;-3.7486,1.6838,0;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 ChEBI187579

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187579.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187579.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187579.sdf

Formula	C₂₂H₃₆O₃
MW	348.52
InChIKey	JDPJNLGDCVKZFL-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	15
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	6.41
logP	6.8477
PSA	50.44
MR	107.96
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.54915
PM7_Total_Energy_ev	-4075.53623
PM7_Electronic_Energy_ev	-31387.71154
PM7_Dipole_Debye	1.79251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.141
PM7_LUMO_Energy_ev	0.143
PM7_COSMO_Area_square_ang	455.32
PM7_COSMO_Volue_cubic_ang	489.69
PM7_Electron_Affinity_ev	-0.143
PM7_Ionization_Energy_ev	8.141
PM7_Energy_Gap_ev	8.284
PM7_Global_Hardness_ev	4.142
PM7_Global_Softness_ev	0.24142926122646063
PM7_Chemical_Potential_ev	-3.999
PM7_Electronigativity_ev	3.999
PM7_Back_Donation_Energy_ev	-1.0355
PM7_Electrophilicity_ev	1.93046849348141
OPENEYE_Name	11-[3,4-dimethyl-5-[(~{E})-pent-1-enyl]-2-furyl]undecanoic acid
SMILES	c1(c(c(oc1C=CCCC)CCCCCCCCCCC(=O)O)C)C
Canonical_SMILES	CCC/C=C/c1oc(c(c1C)C)CCCCCCCCCCC(=O)O
InChI	1/C22H36O3/c1-4-5-12-15-20-18(2)19(3)21(25-20)16-13-10-8-6-7-9-11-14-17-22(23)24/h12,15H,4-11,13-14,16-17H2,1-3H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H36O3/c1-4-5-12-15-20-18(2)19(3)21(25-20)16-13-10-8-6-7-9-11-14-17-22(23)24/h12,15H,4-11,13-14,16-17H2,1-3H3,(H,23,24)/b15-12+
AuxInfo	1/1/N:10,8,9,14,12,21,22,19,20,17,18,6,15,16,5,11,13,1,2,3,4,7,23,25,24/E:(23,24)/F:10,8,9,14,12,21,22,19,20,17,18,6,15,16,5,11,13,1,2,3,4,7,25,23,24/rA:61nCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;w5;;s1;s2;;s4;s6;s7;s10s12;s11;s13;s15;s16;s17;s18;s19;s20s21;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;s21;s21;s22;s22;s25;/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;-4.8541,1.5169,0;2.2648,1.2595,0;-2.9517,.8996,0;10.8282,4.0286,0;-3.9029,1.2082,0;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;-5.0084,1.0413,0;-4.6998,1.9925,0;-5.3297,1.6712,0;2.1109,1.7352,0;2.4186,.7837,0;-3.106,.424,0;-2.7974,1.3752,0;10.982,3.5529,0;10.6743,4.5044,0;-4.0572,.7326,0;-3.7486,1.6838,0;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	ChEBI187579
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187579.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187579.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187579.sdf