CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190337 (104410)

Formula C₂₂H₃₆O₂

MW 332.53

InChIKey LDBPJTXLCRXBIJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 15

Unbranched_Chain 15

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 6.5

logP 6.8159

PSA 40.46

MR 107.244

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.90563

PM7_Total_Energy_ev -3780.29555

PM7_Electronic_Energy_ev -28566.69498

PM7_Dipole_Debye 2.71867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.068

PM7_LUMO_Energy_ev 0.217

PM7_COSMO_Area_square_ang 444.46

PM7_COSMO_Volue_cubic_ang 471.98

PM7_Electron_Affinity_ev -0.217

PM7_Ionization_Energy_ev 9.068

PM7_Energy_Gap_ev 9.285

PM7_Global_Hardness_ev 4.6425

PM7_Global_Softness_ev 0.2154011847065159

PM7_Chemical_Potential_ev -4.4255

PM7_Electronigativity_ev 4.4255

PM7_Back_Donation_Energy_ev -1.160625

PM7_Electrophilicity_ev 2.1093215131933225

OPENEYE_Name 2-methyl-5-[(~{Z})-pentadec-8-enyl]benzene-1,3-diol

SMILES c1c(cc(c(c1O)C)O)CCCCCCCC=CCCCCCC

Canonical_SMILES CCCCCC/C=CCCCCCCCc1cc(O)c(c(c1)O)C

InChI 1/C22H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19(2)22(24)18-20/h8-9,17-18,23-24H,3-7,10-16H2,1-2H3

InChI_3D 1S/C22H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19(2)22(24)18-20/h8-9,17-18,23-24H,3-7,10-16H2,1-2H3/b9-8-

AuxInfo 1/0/N:10,9,14,18,20,16,12,7,8,13,17,21,22,19,15,11,1,2,4,3,5,6,23,24/E:(17,18)(21,22)(23,24)/rA:60nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;w7;s4;;s3;s7;s8;s10;s11;s12;s13;s14;s15;s16s18;s17;s19s21;s5;s6;s1;s2;s7;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;s23;s24;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-5.3918,6.5441,0;-5.8906,5.6774,0;2.3856,2.3732,0;-8.3994,11.7359,0;-2.3818,-.3797,0;-5.8931,7.4094,0;-5.3893,4.8121,0;-7.8981,10.8706,0;-2.883,.4856,0;-6.3943,8.2747,0;-4.8881,3.9468,0;-7.3968,10.0053,0;-3.3843,1.3509,0;-6.8956,9.14,0;-4.3868,3.0815,0;-3.8855,2.2162,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-4.8918,6.5449,0;-6.3906,5.6767,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-8.832,11.4853,0;-7.9667,11.9866,0;-8.65,12.1686,0;-2.1311,-.8123,0;-2.8144,-.6303,0;-6.3257,7.1588,0;-5.4604,7.6601,0;-4.9567,5.0627,0;-5.822,4.5615,0;-7.4655,11.1213,0;-8.3308,10.62,0;-3.3157,.235,0;-2.4504,.7362,0;-6.827,8.0241,0;-5.9617,8.5254,0;-4.4554,4.1974,0;-5.3207,3.6962,0;-6.9642,10.256,0;-7.8295,9.7547,0;-3.8169,1.1003,0;-2.9516,1.6015,0;-7.3282,8.8894,0;-6.4629,9.3907,0;-3.9541,3.3321,0;-4.8194,2.8309,0;-4.3182,1.9656,0;-3.4529,2.4668,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI190337

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190337.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190337.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190337.sdf

Formula	C₂₂H₃₆O₂
MW	332.53
InChIKey	LDBPJTXLCRXBIJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	15
Unbranched_Chain	15
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	6.5
logP	6.8159
PSA	40.46
MR	107.244
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.90563
PM7_Total_Energy_ev	-3780.29555
PM7_Electronic_Energy_ev	-28566.69498
PM7_Dipole_Debye	2.71867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.068
PM7_LUMO_Energy_ev	0.217
PM7_COSMO_Area_square_ang	444.46
PM7_COSMO_Volue_cubic_ang	471.98
PM7_Electron_Affinity_ev	-0.217
PM7_Ionization_Energy_ev	9.068
PM7_Energy_Gap_ev	9.285
PM7_Global_Hardness_ev	4.6425
PM7_Global_Softness_ev	0.2154011847065159
PM7_Chemical_Potential_ev	-4.4255
PM7_Electronigativity_ev	4.4255
PM7_Back_Donation_Energy_ev	-1.160625
PM7_Electrophilicity_ev	2.1093215131933225
OPENEYE_Name	2-methyl-5-[(~{Z})-pentadec-8-enyl]benzene-1,3-diol
SMILES	c1c(cc(c(c1O)C)O)CCCCCCCC=CCCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCc1cc(O)c(c(c1)O)C
InChI	1/C22H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19(2)22(24)18-20/h8-9,17-18,23-24H,3-7,10-16H2,1-2H3
InChI_3D	1S/C22H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19(2)22(24)18-20/h8-9,17-18,23-24H,3-7,10-16H2,1-2H3/b9-8-
AuxInfo	1/0/N:10,9,14,18,20,16,12,7,8,13,17,21,22,19,15,11,1,2,4,3,5,6,23,24/E:(17,18)(21,22)(23,24)/rA:60nCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;w7;s4;;s3;s7;s8;s10;s11;s12;s13;s14;s15;s16s18;s17;s19s21;s5;s6;s1;s2;s7;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;s23;s24;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-5.3918,6.5441,0;-5.8906,5.6774,0;2.3856,2.3732,0;-8.3994,11.7359,0;-2.3818,-.3797,0;-5.8931,7.4094,0;-5.3893,4.8121,0;-7.8981,10.8706,0;-2.883,.4856,0;-6.3943,8.2747,0;-4.8881,3.9468,0;-7.3968,10.0053,0;-3.3843,1.3509,0;-6.8956,9.14,0;-4.3868,3.0815,0;-3.8855,2.2162,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-4.8918,6.5449,0;-6.3906,5.6767,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-8.832,11.4853,0;-7.9667,11.9866,0;-8.65,12.1686,0;-2.1311,-.8123,0;-2.8144,-.6303,0;-6.3257,7.1588,0;-5.4604,7.6601,0;-4.9567,5.0627,0;-5.822,4.5615,0;-7.4655,11.1213,0;-8.3308,10.62,0;-3.3157,.235,0;-2.4504,.7362,0;-6.827,8.0241,0;-5.9617,8.5254,0;-4.4554,4.1974,0;-5.3207,3.6962,0;-6.9642,10.256,0;-7.8295,9.7547,0;-3.8169,1.1003,0;-2.9516,1.6015,0;-7.3282,8.8894,0;-6.4629,9.3907,0;-3.9541,3.3321,0;-4.8194,2.8309,0;-4.3182,1.9656,0;-3.4529,2.4668,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI190337
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190337.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190337.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190337.sdf