CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187049 (101505)

Formula C₂₅H₃₆O₂

MW 368.56

InChIKey JTGHOMGAWPTPRU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 63

Rotat_Bonds 16

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 6.22

logP 7.3959

PSA 40.46

MR 120.084

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.12269

PM7_Total_Energy_ev -4146.75328

PM7_Electronic_Energy_ev -37144.56878

PM7_Dipole_Debye 1.88853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.159

PM7_LUMO_Energy_ev 0.125

PM7_COSMO_Area_square_ang 420.81

PM7_COSMO_Volue_cubic_ang 540.45

PM7_Electron_Affinity_ev -0.125

PM7_Ionization_Energy_ev 9.159

PM7_Energy_Gap_ev 9.284

PM7_Global_Hardness_ev 4.642

PM7_Global_Softness_ev 0.2154243860404998

PM7_Chemical_Potential_ev -4.517

PM7_Electronigativity_ev 4.517

PM7_Back_Donation_Energy_ev -1.1605

PM7_Electrophilicity_ev 2.1976830030159413

OPENEYE_Name 5-[(7~{Z},10~{Z},13~{Z},16~{Z})-nonadeca-7,10,13,16-tetraenyl]benzene-1,3-diol

SMILES c1c(cc(cc1O)O)CCCCCCC=CCC=CCC=CCC=CCC

Canonical_SMILES CC/C=CC/C=CC/C=C/C/C=CCCCCCCc1cc(O)cc(c1)O

InChI 1/C25H36O2/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/h3-4,6-7,9-10,12-13,20-22,26-27H,2,5,8,11,14-19H2,1H3

InChI_3D 1S/C25H36O2/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/h3-4,6-7,9-10,12-13,20-22,26-27H,2,5,8,11,14-19H2,1H3/b4-3-,7-6-,10-9-,13-12-

AuxInfo 1/0/N:15,20,13,11,18,9,7,17,8,10,19,12,14,21,23,25,24,22,16,1,2,3,4,5,6,26,27/E:(20,21)(24,25)(26,27)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;w7;w8;;;w11;w12;;s4;s7s8;s9s11;s10s12;s13s15;s14;s16;s21;s22;s23s24;s5;s6;s1;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;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;-10.3829,-7.0163,0;-8.6523,-6.0138,0;-10.3814,-8.0163,0;-8.6537,-5.0138,0;-12.112,-9.0188,0;-6.9231,-4.0113,0;-12.1106,-10.0188,0;-6.9246,-3.0113,0;-13.8412,-11.0213,0;-1.7328,-.0038,0;-9.5176,-6.5151,0;-11.2467,-8.5176,0;-7.7884,-4.5125,0;-12.9759,-10.5201,0;-6.0593,-2.51,0;-2.5981,-.505,0;-5.194,-2.0088,0;-3.4634,-1.0063,0;-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;-10.8163,-6.7669,0;-8.2189,-6.2632,0;-9.9481,-8.2657,0;-9.0871,-4.7644,0;-12.5454,-8.7695,0;-6.4898,-4.2607,0;-11.6772,-10.2682,0;-7.358,-2.7619,0;-14.0918,-10.5887,0;-13.5906,-11.454,0;-14.2738,-11.272,0;-1.9834,.4289,0;-1.4822,-.4364,0;-9.267,-6.9477,0;-9.7682,-6.0824,0;-11.4974,-8.0849,0;-10.9961,-8.9502,0;-7.5378,-4.9452,0;-8.0391,-4.0799,0;-13.2265,-10.0874,0;-12.7253,-10.9527,0;-5.8087,-2.9427,0;-6.3099,-2.0774,0;-2.8487,-.0724,0;-2.3475,-.9377,0;-4.9434,-2.4414,0;-5.4446,-1.5761,0;-3.714,-.5736,0;-3.2128,-1.4389,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI187049

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187049.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187049.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187049.sdf

Formula	C₂₅H₃₆O₂
MW	368.56
InChIKey	JTGHOMGAWPTPRU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	63
Rotat_Bonds	16
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	6.22
logP	7.3959
PSA	40.46
MR	120.084
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.12269
PM7_Total_Energy_ev	-4146.75328
PM7_Electronic_Energy_ev	-37144.56878
PM7_Dipole_Debye	1.88853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.159
PM7_LUMO_Energy_ev	0.125
PM7_COSMO_Area_square_ang	420.81
PM7_COSMO_Volue_cubic_ang	540.45
PM7_Electron_Affinity_ev	-0.125
PM7_Ionization_Energy_ev	9.159
PM7_Energy_Gap_ev	9.284
PM7_Global_Hardness_ev	4.642
PM7_Global_Softness_ev	0.2154243860404998
PM7_Chemical_Potential_ev	-4.517
PM7_Electronigativity_ev	4.517
PM7_Back_Donation_Energy_ev	-1.1605
PM7_Electrophilicity_ev	2.1976830030159413
OPENEYE_Name	5-[(7~{Z},10~{Z},13~{Z},16~{Z})-nonadeca-7,10,13,16-tetraenyl]benzene-1,3-diol
SMILES	c1c(cc(cc1O)O)CCCCCCC=CCC=CCC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=C/C/C=CCCCCCCc1cc(O)cc(c1)O
InChI	1/C25H36O2/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/h3-4,6-7,9-10,12-13,20-22,26-27H,2,5,8,11,14-19H2,1H3
InChI_3D	1S/C25H36O2/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/h3-4,6-7,9-10,12-13,20-22,26-27H,2,5,8,11,14-19H2,1H3/b4-3-,7-6-,10-9-,13-12-
AuxInfo	1/0/N:15,20,13,11,18,9,7,17,8,10,19,12,14,21,23,25,24,22,16,1,2,3,4,5,6,26,27/E:(20,21)(24,25)(26,27)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;w7;w8;;;w11;w12;;s4;s7s8;s9s11;s10s12;s13s15;s14;s16;s21;s22;s23s24;s5;s6;s1;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;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;-10.3829,-7.0163,0;-8.6523,-6.0138,0;-10.3814,-8.0163,0;-8.6537,-5.0138,0;-12.112,-9.0188,0;-6.9231,-4.0113,0;-12.1106,-10.0188,0;-6.9246,-3.0113,0;-13.8412,-11.0213,0;-1.7328,-.0038,0;-9.5176,-6.5151,0;-11.2467,-8.5176,0;-7.7884,-4.5125,0;-12.9759,-10.5201,0;-6.0593,-2.51,0;-2.5981,-.505,0;-5.194,-2.0088,0;-3.4634,-1.0063,0;-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;-10.8163,-6.7669,0;-8.2189,-6.2632,0;-9.9481,-8.2657,0;-9.0871,-4.7644,0;-12.5454,-8.7695,0;-6.4898,-4.2607,0;-11.6772,-10.2682,0;-7.358,-2.7619,0;-14.0918,-10.5887,0;-13.5906,-11.454,0;-14.2738,-11.272,0;-1.9834,.4289,0;-1.4822,-.4364,0;-9.267,-6.9477,0;-9.7682,-6.0824,0;-11.4974,-8.0849,0;-10.9961,-8.9502,0;-7.5378,-4.9452,0;-8.0391,-4.0799,0;-13.2265,-10.0874,0;-12.7253,-10.9527,0;-5.8087,-2.9427,0;-6.3099,-2.0774,0;-2.8487,-.0724,0;-2.3475,-.9377,0;-4.9434,-2.4414,0;-5.4446,-1.5761,0;-3.714,-.5736,0;-3.2128,-1.4389,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI187049
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187049.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187049.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187049.sdf