CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184131 (98853)

Formula C₂₂H₃₆O₃

MW 348.52

InChIKey XCBKJOCQMTZFQG-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 -174.91472

PM7_Total_Energy_ev -4075.47033

PM7_Electronic_Energy_ev -37192.87601

PM7_Dipole_Debye 1.50174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.132

PM7_LUMO_Energy_ev 0.153

PM7_COSMO_Area_square_ang 380.62

PM7_COSMO_Volue_cubic_ang 499.46

PM7_Electron_Affinity_ev -0.153

PM7_Ionization_Energy_ev 8.132

PM7_Energy_Gap_ev 8.285

PM7_Global_Hardness_ev 4.1425

PM7_Global_Softness_ev 0.24140012070006034

PM7_Chemical_Potential_ev -3.9895

PM7_Electronigativity_ev 3.9895

PM7_Back_Donation_Energy_ev -1.035625

PM7_Electrophilicity_ev 1.921075467712734

OPENEYE_Name (~{E})-11-(3,4-dimethyl-5-pentyl-2-furyl)undec-10-enoic acid

SMILES c1(c(c(oc1C=CCCCCCCCCC(=O)O)CCCCC)C)C

Canonical_SMILES CCCCCc1oc(c(c1C)C)/C=C/CCCCCCCCC(=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/h13,16H,4-12,14-15,17H2,1-3H3,(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/h13,16H,4-12,14-15,17H2,1-3H3,(H,23,24)/b16-13+

AuxInfo 1/1/N:10,9,8,14,18,19,21,16,22,12,20,15,6,17,11,5,13,2,1,4,3,7,23,25,24/E:(23,24)/F:10,9,8,14,18,19,21,16,22,12,20,15,6,17,11,5,13,2,1,4,3,7,25,23,24/rA:61nCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;w5;;s1;s2;;s4;s6;s7;s10;s11;s12;s13;s14s15;s16;s17;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;-10.5612,3.3686,0;-.5888,-.8082,0;1.5883,-.8097,0;6.0707,2.4902,0;2.2648,1.2595,0;-2.9517,.8996,0;-9.61,3.06,0;5.1193,2.1825,0;3.2163,1.5672,0;-3.9029,1.2082,0;-8.6588,2.7514,0;4.1678,1.8749,0;-4.8541,1.5169,0;-7.7077,2.4427,0;-5.8053,1.8255,0;-6.7565,2.1341,0;-10.7695,4.3467,0;.5008,1.5426,0;-11.3041,2.6992,0;-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;5.9169,2.966,0;6.2246,2.0145,0;6.5465,2.6441,0;2.1109,1.7352,0;2.4186,.7837,0;-3.106,.424,0;-2.7974,1.3752,0;-9.4557,3.5356,0;-9.7643,2.5844,0;5.2731,1.7068,0;4.9654,2.6583,0;3.0624,2.0429,0;3.3701,1.0914,0;-4.0572,.7326,0;-3.7486,1.6838,0;-8.5045,3.227,0;-8.8132,2.2758,0;4.3216,1.3991,0;4.0139,2.3506,0;-5.0084,1.0413,0;-4.6998,1.9925,0;-7.5533,2.9183,0;-7.862,1.9672,0;-5.9596,1.3499,0;-5.651,2.3011,0;-6.6022,2.6097,0;-6.9108,1.6585,0;-11.7797,2.8535,0;

Duplicates ChEBI184131

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184131.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184131.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184131.sdf

Formula	C₂₂H₃₆O₃
MW	348.52
InChIKey	XCBKJOCQMTZFQG-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	-174.91472
PM7_Total_Energy_ev	-4075.47033
PM7_Electronic_Energy_ev	-37192.87601
PM7_Dipole_Debye	1.50174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.132
PM7_LUMO_Energy_ev	0.153
PM7_COSMO_Area_square_ang	380.62
PM7_COSMO_Volue_cubic_ang	499.46
PM7_Electron_Affinity_ev	-0.153
PM7_Ionization_Energy_ev	8.132
PM7_Energy_Gap_ev	8.285
PM7_Global_Hardness_ev	4.1425
PM7_Global_Softness_ev	0.24140012070006034
PM7_Chemical_Potential_ev	-3.9895
PM7_Electronigativity_ev	3.9895
PM7_Back_Donation_Energy_ev	-1.035625
PM7_Electrophilicity_ev	1.921075467712734
OPENEYE_Name	(~{E})-11-(3,4-dimethyl-5-pentyl-2-furyl)undec-10-enoic acid
SMILES	c1(c(c(oc1C=CCCCCCCCCC(=O)O)CCCCC)C)C
Canonical_SMILES	CCCCCc1oc(c(c1C)C)/C=C/CCCCCCCCC(=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/h13,16H,4-12,14-15,17H2,1-3H3,(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/h13,16H,4-12,14-15,17H2,1-3H3,(H,23,24)/b16-13+
AuxInfo	1/1/N:10,9,8,14,18,19,21,16,22,12,20,15,6,17,11,5,13,2,1,4,3,7,23,25,24/E:(23,24)/F:10,9,8,14,18,19,21,16,22,12,20,15,6,17,11,5,13,2,1,4,3,7,25,23,24/rA:61nCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;s3;w5;;s1;s2;;s4;s6;s7;s10;s11;s12;s13;s14s15;s16;s17;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;-10.5612,3.3686,0;-.5888,-.8082,0;1.5883,-.8097,0;6.0707,2.4902,0;2.2648,1.2595,0;-2.9517,.8996,0;-9.61,3.06,0;5.1193,2.1825,0;3.2163,1.5672,0;-3.9029,1.2082,0;-8.6588,2.7514,0;4.1678,1.8749,0;-4.8541,1.5169,0;-7.7077,2.4427,0;-5.8053,1.8255,0;-6.7565,2.1341,0;-10.7695,4.3467,0;.5008,1.5426,0;-11.3041,2.6992,0;-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;5.9169,2.966,0;6.2246,2.0145,0;6.5465,2.6441,0;2.1109,1.7352,0;2.4186,.7837,0;-3.106,.424,0;-2.7974,1.3752,0;-9.4557,3.5356,0;-9.7643,2.5844,0;5.2731,1.7068,0;4.9654,2.6583,0;3.0624,2.0429,0;3.3701,1.0914,0;-4.0572,.7326,0;-3.7486,1.6838,0;-8.5045,3.227,0;-8.8132,2.2758,0;4.3216,1.3991,0;4.0139,2.3506,0;-5.0084,1.0413,0;-4.6998,1.9925,0;-7.5533,2.9183,0;-7.862,1.9672,0;-5.9596,1.3499,0;-5.651,2.3011,0;-6.6022,2.6097,0;-6.9108,1.6585,0;-11.7797,2.8535,0;
Duplicates	ChEBI184131
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184131.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184131.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184131.sdf