CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185552 (100173)

Formula C₂₇H₃₆O₂

MW 392.58

InChIKey QWMMZXHJINOJSZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 65

Rotat_Bonds 16

Unbranched_Chain 21

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 5.9

logP 7.7281

PSA 40.46

MR 128.75

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.261

PM7_Total_Energy_ev -4391.23948

PM7_Electronic_Energy_ev -41158.8824

PM7_Dipole_Debye 2.04472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.108

PM7_LUMO_Energy_ev 0.144

PM7_COSMO_Area_square_ang 422.76

PM7_COSMO_Volue_cubic_ang 573.39

PM7_Electron_Affinity_ev -0.144

PM7_Ionization_Energy_ev 9.108

PM7_Energy_Gap_ev 9.252

PM7_Global_Hardness_ev 4.626

PM7_Global_Softness_ev 0.21616947686986598

PM7_Chemical_Potential_ev -4.482

PM7_Electronigativity_ev 4.482

PM7_Back_Donation_Energy_ev -1.1565

PM7_Electrophilicity_ev 2.1712412451361867

OPENEYE_Name 5-[(3~{Z},6~{Z},9~{Z},12~{Z},15~{Z},18~{Z})-henicosa-3,6,9,12,15,18-hexaenyl]benzene-1,3-diol

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

Canonical_SMILES CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCc1cc(O)cc(c1)O

InChI 1/C27H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h3-4,6-7,9-10,12-13,15-16,18-19,22-24,28-29H,2,5,8,11,14,17,20-21H2,1H3

InChI_3D 1S/C27H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h3-4,6-7,9-10,12-13,15-16,18-19,22-24,28-29H,2,5,8,11,14,17,20-21H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

AuxInfo 1/0/N:19,26,17,15,24,13,11,22,9,7,21,8,10,23,12,14,25,16,18,27,20,1,2,3,4,5,6,28,29/E:(22,23)(26,27)(28,29)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;w7;w8;;;w11;w12;;;w15;w16;;s4;s7s8;s9s11;s10s12;s13s15;s14s16;s17s19;s18s20;s5;s6;s1;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-8.6508,-7.0138,0;-6.9202,-6.0113,0;-8.6494,-8.0138,0;-6.9217,-5.0113,0;-10.38,-9.0163,0;-5.1911,-4.0088,0;-10.3785,-10.0163,0;-5.1925,-3.0088,0;-12.1091,-11.0188,0;-3.4619,-2.0063,0;-12.1077,-12.0188,0;-3.4634,-1.0063,0;-13.8383,-13.0213,0;-1.7328,-.0038,0;-7.7855,-6.5125,0;-9.5147,-8.5151,0;-6.0564,-4.51,0;-11.2438,-10.5176,0;-4.3272,-2.5075,0;-12.973,-12.5201,0;-2.5981,-.505,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.0842,-6.7644,0;-6.4869,-6.2607,0;-8.216,-8.2632,0;-7.3551,-4.7619,0;-10.8134,-8.7669,0;-4.7577,-4.2582,0;-9.9452,-10.2657,0;-5.6259,-2.7594,0;-12.5425,-10.7695,0;-3.0286,-2.2556,0;-11.6743,-12.2682,0;-3.8968,-.7569,0;-14.0889,-12.5887,0;-13.5877,-13.454,0;-14.2709,-13.272,0;-1.9834,.4289,0;-1.4822,-.4364,0;-7.5349,-6.9452,0;-8.0362,-6.0799,0;-9.7653,-8.0824,0;-9.2641,-8.9477,0;-5.8058,-4.9427,0;-6.307,-4.0774,0;-11.4945,-10.0849,0;-10.9932,-10.9502,0;-4.0766,-2.9402,0;-4.5779,-2.0749,0;-13.2236,-12.0874,0;-12.7224,-12.9527,0;-2.3475,-.9377,0;-2.8487,-.0724,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI185552

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185552.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185552.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185552.sdf

Formula	C₂₇H₃₆O₂
MW	392.58
InChIKey	QWMMZXHJINOJSZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	65
Rotat_Bonds	16
Unbranched_Chain	21
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	5.9
logP	7.7281
PSA	40.46
MR	128.75
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.261
PM7_Total_Energy_ev	-4391.23948
PM7_Electronic_Energy_ev	-41158.8824
PM7_Dipole_Debye	2.04472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.108
PM7_LUMO_Energy_ev	0.144
PM7_COSMO_Area_square_ang	422.76
PM7_COSMO_Volue_cubic_ang	573.39
PM7_Electron_Affinity_ev	-0.144
PM7_Ionization_Energy_ev	9.108
PM7_Energy_Gap_ev	9.252
PM7_Global_Hardness_ev	4.626
PM7_Global_Softness_ev	0.21616947686986598
PM7_Chemical_Potential_ev	-4.482
PM7_Electronigativity_ev	4.482
PM7_Back_Donation_Energy_ev	-1.1565
PM7_Electrophilicity_ev	2.1712412451361867
OPENEYE_Name	5-[(3~{Z},6~{Z},9~{Z},12~{Z},15~{Z},18~{Z})-henicosa-3,6,9,12,15,18-hexaenyl]benzene-1,3-diol
SMILES	c1c(cc(cc1O)O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCc1cc(O)cc(c1)O
InChI	1/C27H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h3-4,6-7,9-10,12-13,15-16,18-19,22-24,28-29H,2,5,8,11,14,17,20-21H2,1H3
InChI_3D	1S/C27H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h3-4,6-7,9-10,12-13,15-16,18-19,22-24,28-29H,2,5,8,11,14,17,20-21H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
AuxInfo	1/0/N:19,26,17,15,24,13,11,22,9,7,21,8,10,23,12,14,25,16,18,27,20,1,2,3,4,5,6,28,29/E:(22,23)(26,27)(28,29)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;w7;w8;;;w11;w12;;;w15;w16;;s4;s7s8;s9s11;s10s12;s13s15;s14s16;s17s19;s18s20;s5;s6;s1;s2;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-8.6508,-7.0138,0;-6.9202,-6.0113,0;-8.6494,-8.0138,0;-6.9217,-5.0113,0;-10.38,-9.0163,0;-5.1911,-4.0088,0;-10.3785,-10.0163,0;-5.1925,-3.0088,0;-12.1091,-11.0188,0;-3.4619,-2.0063,0;-12.1077,-12.0188,0;-3.4634,-1.0063,0;-13.8383,-13.0213,0;-1.7328,-.0038,0;-7.7855,-6.5125,0;-9.5147,-8.5151,0;-6.0564,-4.51,0;-11.2438,-10.5176,0;-4.3272,-2.5075,0;-12.973,-12.5201,0;-2.5981,-.505,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.0842,-6.7644,0;-6.4869,-6.2607,0;-8.216,-8.2632,0;-7.3551,-4.7619,0;-10.8134,-8.7669,0;-4.7577,-4.2582,0;-9.9452,-10.2657,0;-5.6259,-2.7594,0;-12.5425,-10.7695,0;-3.0286,-2.2556,0;-11.6743,-12.2682,0;-3.8968,-.7569,0;-14.0889,-12.5887,0;-13.5877,-13.454,0;-14.2709,-13.272,0;-1.9834,.4289,0;-1.4822,-.4364,0;-7.5349,-6.9452,0;-8.0362,-6.0799,0;-9.7653,-8.0824,0;-9.2641,-8.9477,0;-5.8058,-4.9427,0;-6.307,-4.0774,0;-11.4945,-10.0849,0;-10.9932,-10.9502,0;-4.0766,-2.9402,0;-4.5779,-2.0749,0;-13.2236,-12.0874,0;-12.7224,-12.9527,0;-2.3475,-.9377,0;-2.8487,-.0724,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI185552
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185552.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185552.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185552.sdf