CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193309 (106668)

Formula C₂₃H₃₆O₂

MW 344.54

InChIKey LQLSZSURMCEKFF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 61

Rotat_Bonds 16

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.54

logP 7.0637

PSA 40.46

MR 111.418

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.50599

PM7_Total_Energy_ev -3902.36257

PM7_Electronic_Energy_ev -35518.92826

PM7_Dipole_Debye 1.15672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.219

PM7_LUMO_Energy_ev 0.07

PM7_COSMO_Area_square_ang 372.34

PM7_COSMO_Volue_cubic_ang 505.8

PM7_Electron_Affinity_ev -0.07

PM7_Ionization_Energy_ev 9.219

PM7_Energy_Gap_ev 9.289

PM7_Global_Hardness_ev 4.6445

PM7_Global_Softness_ev 0.21530842932500807

PM7_Chemical_Potential_ev -4.5745

PM7_Electronigativity_ev 4.5745

PM7_Back_Donation_Energy_ev -1.161125

PM7_Electrophilicity_ev 2.252777505651846

OPENEYE_Name 5-[(8~{Z},11~{Z})-heptadeca-8,11-dienyl]benzene-1,3-diol

SMILES c1c(cc(cc1O)O)CCCCCCCC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCc1cc(O)cc(c1)O

InChI 1/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h6-7,9-10,18-20,24-25H,2-5,8,11-17H2,1H3

InChI_3D 1S/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h6-7,9-10,18-20,24-25H,2-5,8,11-17H2,1H3/b7-6-,10-9-

AuxInfo 1/0/N:11,16,20,18,14,9,7,13,8,10,15,19,22,23,21,17,12,1,2,3,4,5,6,24,25/E:(18,19)(22,23)(24,25)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;w7;w8;;s4;s7s8;s9;s10;s11;s12;s14;s15;s16s18;s17;s19;s21s22;s5;s6;s1;s2;s3;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-9.519,-5.5151,0;-7.7884,-4.5125,0;-9.5176,-6.5151,0;-7.7899,-3.5126,0;-13.8441,-9.0213,0;-1.7328,-.0038,0;-8.6537,-5.0138,0;-10.3829,-7.0163,0;-6.9246,-3.0113,0;-12.9788,-8.5201,0;-2.5981,-.505,0;-11.2482,-7.5176,0;-6.0593,-2.51,0;-12.1135,-8.0188,0;-3.4634,-1.0063,0;-5.194,-2.0088,0;-4.3287,-1.5075,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.9524,-5.2657,0;-7.3551,-4.7619,0;-9.0842,-6.7644,0;-8.2233,-3.2632,0;-14.0947,-8.5887,0;-13.5935,-9.454,0;-14.2767,-9.272,0;-1.9834,.4289,0;-1.4822,-.4364,0;-8.4031,-5.4465,0;-8.9044,-4.5812,0;-10.6335,-6.5837,0;-10.1323,-7.449,0;-6.674,-3.4439,0;-7.1752,-2.5786,0;-12.7282,-8.9527,0;-13.2294,-8.0874,0;-2.8487,-.0724,0;-2.3475,-.9377,0;-11.4988,-7.0849,0;-10.9976,-7.9502,0;-5.8087,-2.9427,0;-6.3099,-2.0774,0;-11.8629,-8.4515,0;-12.3641,-7.5862,0;-3.714,-.5736,0;-3.2128,-1.4389,0;-4.9434,-2.4414,0;-5.4446,-1.5761,0;-4.5793,-1.0749,0;-4.0781,-1.9402,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI193309

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193309.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193309.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193309.sdf

Formula	C₂₃H₃₆O₂
MW	344.54
InChIKey	LQLSZSURMCEKFF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	61
Rotat_Bonds	16
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.54
logP	7.0637
PSA	40.46
MR	111.418
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.50599
PM7_Total_Energy_ev	-3902.36257
PM7_Electronic_Energy_ev	-35518.92826
PM7_Dipole_Debye	1.15672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.219
PM7_LUMO_Energy_ev	0.07
PM7_COSMO_Area_square_ang	372.34
PM7_COSMO_Volue_cubic_ang	505.8
PM7_Electron_Affinity_ev	-0.07
PM7_Ionization_Energy_ev	9.219
PM7_Energy_Gap_ev	9.289
PM7_Global_Hardness_ev	4.6445
PM7_Global_Softness_ev	0.21530842932500807
PM7_Chemical_Potential_ev	-4.5745
PM7_Electronigativity_ev	4.5745
PM7_Back_Donation_Energy_ev	-1.161125
PM7_Electrophilicity_ev	2.252777505651846
OPENEYE_Name	5-[(8~{Z},11~{Z})-heptadeca-8,11-dienyl]benzene-1,3-diol
SMILES	c1c(cc(cc1O)O)CCCCCCCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCc1cc(O)cc(c1)O
InChI	1/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h6-7,9-10,18-20,24-25H,2-5,8,11-17H2,1H3
InChI_3D	1S/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h6-7,9-10,18-20,24-25H,2-5,8,11-17H2,1H3/b7-6-,10-9-
AuxInfo	1/0/N:11,16,20,18,14,9,7,13,8,10,15,19,22,23,21,17,12,1,2,3,4,5,6,24,25/E:(18,19)(22,23)(24,25)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;w7;w8;;s4;s7s8;s9;s10;s11;s12;s14;s15;s16s18;s17;s19;s21s22;s5;s6;s1;s2;s3;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-9.519,-5.5151,0;-7.7884,-4.5125,0;-9.5176,-6.5151,0;-7.7899,-3.5126,0;-13.8441,-9.0213,0;-1.7328,-.0038,0;-8.6537,-5.0138,0;-10.3829,-7.0163,0;-6.9246,-3.0113,0;-12.9788,-8.5201,0;-2.5981,-.505,0;-11.2482,-7.5176,0;-6.0593,-2.51,0;-12.1135,-8.0188,0;-3.4634,-1.0063,0;-5.194,-2.0088,0;-4.3287,-1.5075,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.9524,-5.2657,0;-7.3551,-4.7619,0;-9.0842,-6.7644,0;-8.2233,-3.2632,0;-14.0947,-8.5887,0;-13.5935,-9.454,0;-14.2767,-9.272,0;-1.9834,.4289,0;-1.4822,-.4364,0;-8.4031,-5.4465,0;-8.9044,-4.5812,0;-10.6335,-6.5837,0;-10.1323,-7.449,0;-6.674,-3.4439,0;-7.1752,-2.5786,0;-12.7282,-8.9527,0;-13.2294,-8.0874,0;-2.8487,-.0724,0;-2.3475,-.9377,0;-11.4988,-7.0849,0;-10.9976,-7.9502,0;-5.8087,-2.9427,0;-6.3099,-2.0774,0;-11.8629,-8.4515,0;-12.3641,-7.5862,0;-3.714,-.5736,0;-3.2128,-1.4389,0;-4.9434,-2.4414,0;-5.4446,-1.5761,0;-4.5793,-1.0749,0;-4.0781,-1.9402,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI193309
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193309.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193309.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193309.sdf