CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186723 (101223)

Formula C₂₅H₄₂O₂

MW 374.61

InChIKey ACEHMJPBIOAJFL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 69

Rotat_Bonds 19

Unbranched_Chain 19

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 8.18

logP 8.0679

PSA 40.46

MR 121.506

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.4242

PM7_Total_Energy_ev -4230.12982

PM7_Electronic_Energy_ev -33119.02487

PM7_Dipole_Debye 1.50395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.212

PM7_LUMO_Energy_ev 0.076

PM7_COSMO_Area_square_ang 508.38

PM7_COSMO_Volue_cubic_ang 541.2

PM7_Electron_Affinity_ev -0.076

PM7_Ionization_Energy_ev 9.212

PM7_Energy_Gap_ev 9.288

PM7_Global_Hardness_ev 4.644

PM7_Global_Softness_ev 0.2153316106804479

PM7_Chemical_Potential_ev -4.568

PM7_Electronigativity_ev 4.568

PM7_Back_Donation_Energy_ev -1.161

PM7_Electrophilicity_ev 2.2466218776916453

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

SMILES c1c(cc(cc1O)O)CCCCCCCC=CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCC/C=CCCCCCCCc1cc(O)cc(c1)O

InChI 1/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h11-12,20-22,26-27H,2-10,13-19H2,1H3

InChI_3D 1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h11-12,20-22,26-27H,2-10,13-19H2,1H3/b12-11-

AuxInfo 1/0/N:9,13,17,21,24,25,23,20,16,12,8,7,11,15,19,22,18,14,10,1,2,3,4,5,6,26,27/E:(20,21)(24,25)(26,27)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;w7;;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;s20;s21;s23s24;s5;s6;s1;s2;s3;s7;s8;s9;s9;s9;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;s23;s24;s24;s25;s25;s26;s27;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-5.8906,5.6774,0;-5.3918,6.5441,0;-10.4044,15.1971,0;-2.3818,-.3797,0;-5.3893,4.8121,0;-5.8931,7.4094,0;-9.9031,14.3318,0;-2.883,.4856,0;-4.8881,3.9468,0;-6.3943,8.2747,0;-9.4019,13.4665,0;-3.3843,1.3509,0;-4.3868,3.0815,0;-6.8956,9.14,0;-8.9006,12.6012,0;-3.8855,2.2162,0;-7.3968,10.0053,0;-8.3994,11.7359,0;-7.8981,10.8706,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.3906,5.6767,0;-4.8918,6.5449,0;-10.837,14.9465,0;-9.9717,15.4478,0;-10.655,15.6298,0;-2.8144,-.6303,0;-2.1311,-.8123,0;-4.9567,5.0627,0;-5.822,4.5615,0;-6.3257,7.1588,0;-5.4604,7.6601,0;-9.4705,14.5825,0;-10.3358,14.0812,0;-3.3157,.235,0;-2.4504,.7362,0;-4.4554,4.1974,0;-5.3207,3.6962,0;-6.827,8.0241,0;-5.9617,8.5254,0;-8.9692,13.7172,0;-9.8345,13.2159,0;-3.8169,1.1003,0;-2.9516,1.6015,0;-3.9541,3.3321,0;-4.8194,2.8309,0;-7.3282,8.8894,0;-6.4629,9.3907,0;-8.468,12.8519,0;-9.3333,12.3506,0;-4.3182,1.9656,0;-3.4529,2.4668,0;-7.8295,9.7547,0;-6.9642,10.256,0;-7.9667,11.9866,0;-8.832,11.4853,0;-8.3308,10.62,0;-7.4655,11.1213,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI186723

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186723.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186723.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186723.sdf

Formula	C₂₅H₄₂O₂
MW	374.61
InChIKey	ACEHMJPBIOAJFL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	69
Rotat_Bonds	19
Unbranched_Chain	19
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	8.18
logP	8.0679
PSA	40.46
MR	121.506
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.4242
PM7_Total_Energy_ev	-4230.12982
PM7_Electronic_Energy_ev	-33119.02487
PM7_Dipole_Debye	1.50395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.212
PM7_LUMO_Energy_ev	0.076
PM7_COSMO_Area_square_ang	508.38
PM7_COSMO_Volue_cubic_ang	541.2
PM7_Electron_Affinity_ev	-0.076
PM7_Ionization_Energy_ev	9.212
PM7_Energy_Gap_ev	9.288
PM7_Global_Hardness_ev	4.644
PM7_Global_Softness_ev	0.2153316106804479
PM7_Chemical_Potential_ev	-4.568
PM7_Electronigativity_ev	4.568
PM7_Back_Donation_Energy_ev	-1.161
PM7_Electrophilicity_ev	2.2466218776916453
OPENEYE_Name	5-[(~{Z})-nonadec-8-enyl]benzene-1,3-diol
SMILES	c1c(cc(cc1O)O)CCCCCCCC=CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCC/C=CCCCCCCCc1cc(O)cc(c1)O
InChI	1/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h11-12,20-22,26-27H,2-10,13-19H2,1H3
InChI_3D	1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h11-12,20-22,26-27H,2-10,13-19H2,1H3/b12-11-
AuxInfo	1/0/N:9,13,17,21,24,25,23,20,16,12,8,7,11,15,19,22,18,14,10,1,2,3,4,5,6,26,27/E:(20,21)(24,25)(26,27)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;w7;;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;s20;s21;s23s24;s5;s6;s1;s2;s3;s7;s8;s9;s9;s9;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;s23;s24;s24;s25;s25;s26;s27;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-5.8906,5.6774,0;-5.3918,6.5441,0;-10.4044,15.1971,0;-2.3818,-.3797,0;-5.3893,4.8121,0;-5.8931,7.4094,0;-9.9031,14.3318,0;-2.883,.4856,0;-4.8881,3.9468,0;-6.3943,8.2747,0;-9.4019,13.4665,0;-3.3843,1.3509,0;-4.3868,3.0815,0;-6.8956,9.14,0;-8.9006,12.6012,0;-3.8855,2.2162,0;-7.3968,10.0053,0;-8.3994,11.7359,0;-7.8981,10.8706,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.3906,5.6767,0;-4.8918,6.5449,0;-10.837,14.9465,0;-9.9717,15.4478,0;-10.655,15.6298,0;-2.8144,-.6303,0;-2.1311,-.8123,0;-4.9567,5.0627,0;-5.822,4.5615,0;-6.3257,7.1588,0;-5.4604,7.6601,0;-9.4705,14.5825,0;-10.3358,14.0812,0;-3.3157,.235,0;-2.4504,.7362,0;-4.4554,4.1974,0;-5.3207,3.6962,0;-6.827,8.0241,0;-5.9617,8.5254,0;-8.9692,13.7172,0;-9.8345,13.2159,0;-3.8169,1.1003,0;-2.9516,1.6015,0;-3.9541,3.3321,0;-4.8194,2.8309,0;-7.3282,8.8894,0;-6.4629,9.3907,0;-8.468,12.8519,0;-9.3333,12.3506,0;-4.3182,1.9656,0;-3.4529,2.4668,0;-7.8295,9.7547,0;-6.9642,10.256,0;-7.9667,11.9866,0;-8.832,11.4853,0;-8.3308,10.62,0;-7.4655,11.1213,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI186723
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186723.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186723.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186723.sdf