CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190334 (104407)

Formula C₂₇H₄₄O₂

MW 400.64

InChIKey CFGQZPIKGWYREM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 73

Rotat_Bonds 20

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 8.51

logP 8.6241

PSA 40.46

MR 130.646

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.20309

PM7_Total_Energy_ev -4502.28215

PM7_Electronic_Energy_ev -39348.8227

PM7_Dipole_Debye 1.61826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.214

PM7_LUMO_Energy_ev 0.074

PM7_COSMO_Area_square_ang 495.31

PM7_COSMO_Volue_cubic_ang 589.71

PM7_Electron_Affinity_ev -0.074

PM7_Ionization_Energy_ev 9.214

PM7_Energy_Gap_ev 9.288

PM7_Global_Hardness_ev 4.644

PM7_Global_Softness_ev 0.2153316106804479

PM7_Chemical_Potential_ev -4.57

PM7_Electronigativity_ev 4.57

PM7_Back_Donation_Energy_ev -1.161

PM7_Electrophilicity_ev 2.248589577950043

OPENEYE_Name 5-[(12~{Z},15~{Z})-henicosa-12,15-dienyl]benzene-1,3-diol

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

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCCCCCc1cc(O)cc(c1)O

InChI 1/C27H44O2/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/h6-7,9-10,22-24,28-29H,2-5,8,11-21H2,1H3

InChI_3D 1S/C27H44O2/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/h6-7,9-10,22-24,28-29H,2-5,8,11-21H2,1H3/b7-6-,10-9-

AuxInfo 1/0/N:11,16,20,18,14,9,7,13,8,10,15,19,22,24,26,27,25,23,21,17,12,1,2,3,4,5,6,28,29/E:(22,23)(26,27)(28,29)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;w7;w8;;s4;s7s8;s9;s10;s11;s12;s14;s15;s16s18;s17;s19;s21;s22;s23;s24;s25s26;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;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;-13.4844,-4.6548,0;-12.1178,-5.0188,0;-12.9857,-3.788,0;-11.2511,-5.5176,0;-15.4919,.5385,0;-1.7328,-.0038,0;-12.9831,-5.5201,0;-13.4869,-2.9227,0;-10.3858,-5.0163,0;-14.9907,-.3268,0;-2.5981,-.505,0;-13.9882,-2.0574,0;-9.5205,-4.5151,0;-14.4894,-1.1921,0;-3.4634,-1.0063,0;-8.6552,-4.0138,0;-4.3287,-1.5075,0;-7.7899,-3.5125,0;-5.194,-2.0088,0;-6.9246,-3.0113,0;-6.0593,-2.51,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-13.9844,-4.6555,0;-12.1186,-4.5188,0;-12.4857,-3.7873,0;-11.2504,-6.0176,0;-15.9246,.2878,0;-15.0593,.7891,0;-15.7426,.9711,0;-1.4822,-.4364,0;-1.9834,.4289,0;-12.7325,-5.9527,0;-13.4158,-5.7707,0;-13.9196,-3.1734,0;-13.0543,-2.6721,0;-10.6364,-4.5837,0;-10.1352,-5.449,0;-14.558,-.0762,0;-15.4233,-.5775,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-14.4208,-2.3081,0;-13.5555,-1.8068,0;-9.7711,-4.0824,0;-9.2699,-4.9477,0;-14.0568,-.9415,0;-14.9221,-1.4428,0;-3.2128,-1.4389,0;-3.714,-.5736,0;-8.9058,-3.5812,0;-8.4046,-4.4465,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;-8.0405,-3.0799,0;-7.5393,-3.9452,0;-4.9434,-2.4414,0;-5.4446,-1.5761,0;-7.1752,-2.5786,0;-6.674,-3.4439,0;-5.8087,-2.9427,0;-6.3099,-2.0774,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI190334

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190334.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190334.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190334.sdf

Formula	C₂₇H₄₄O₂
MW	400.64
InChIKey	CFGQZPIKGWYREM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	73
Rotat_Bonds	20
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	8.51
logP	8.6241
PSA	40.46
MR	130.646
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.20309
PM7_Total_Energy_ev	-4502.28215
PM7_Electronic_Energy_ev	-39348.8227
PM7_Dipole_Debye	1.61826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.214
PM7_LUMO_Energy_ev	0.074
PM7_COSMO_Area_square_ang	495.31
PM7_COSMO_Volue_cubic_ang	589.71
PM7_Electron_Affinity_ev	-0.074
PM7_Ionization_Energy_ev	9.214
PM7_Energy_Gap_ev	9.288
PM7_Global_Hardness_ev	4.644
PM7_Global_Softness_ev	0.2153316106804479
PM7_Chemical_Potential_ev	-4.57
PM7_Electronigativity_ev	4.57
PM7_Back_Donation_Energy_ev	-1.161
PM7_Electrophilicity_ev	2.248589577950043
OPENEYE_Name	5-[(12~{Z},15~{Z})-henicosa-12,15-dienyl]benzene-1,3-diol
SMILES	c1c(cc(cc1O)O)CCCCCCCCCCCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCCCc1cc(O)cc(c1)O
InChI	1/C27H44O2/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/h6-7,9-10,22-24,28-29H,2-5,8,11-21H2,1H3
InChI_3D	1S/C27H44O2/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/h6-7,9-10,22-24,28-29H,2-5,8,11-21H2,1H3/b7-6-,10-9-
AuxInfo	1/0/N:11,16,20,18,14,9,7,13,8,10,15,19,22,24,26,27,25,23,21,17,12,1,2,3,4,5,6,28,29/E:(22,23)(26,27)(28,29)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;w7;w8;;s4;s7s8;s9;s10;s11;s12;s14;s15;s16s18;s17;s19;s21;s22;s23;s24;s25s26;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;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;-13.4844,-4.6548,0;-12.1178,-5.0188,0;-12.9857,-3.788,0;-11.2511,-5.5176,0;-15.4919,.5385,0;-1.7328,-.0038,0;-12.9831,-5.5201,0;-13.4869,-2.9227,0;-10.3858,-5.0163,0;-14.9907,-.3268,0;-2.5981,-.505,0;-13.9882,-2.0574,0;-9.5205,-4.5151,0;-14.4894,-1.1921,0;-3.4634,-1.0063,0;-8.6552,-4.0138,0;-4.3287,-1.5075,0;-7.7899,-3.5125,0;-5.194,-2.0088,0;-6.9246,-3.0113,0;-6.0593,-2.51,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-13.9844,-4.6555,0;-12.1186,-4.5188,0;-12.4857,-3.7873,0;-11.2504,-6.0176,0;-15.9246,.2878,0;-15.0593,.7891,0;-15.7426,.9711,0;-1.4822,-.4364,0;-1.9834,.4289,0;-12.7325,-5.9527,0;-13.4158,-5.7707,0;-13.9196,-3.1734,0;-13.0543,-2.6721,0;-10.6364,-4.5837,0;-10.1352,-5.449,0;-14.558,-.0762,0;-15.4233,-.5775,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-14.4208,-2.3081,0;-13.5555,-1.8068,0;-9.7711,-4.0824,0;-9.2699,-4.9477,0;-14.0568,-.9415,0;-14.9221,-1.4428,0;-3.2128,-1.4389,0;-3.714,-.5736,0;-8.9058,-3.5812,0;-8.4046,-4.4465,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;-8.0405,-3.0799,0;-7.5393,-3.9452,0;-4.9434,-2.4414,0;-5.4446,-1.5761,0;-7.1752,-2.5786,0;-6.674,-3.4439,0;-5.8087,-2.9427,0;-6.3099,-2.0774,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI190334
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190334.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190334.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190334.sdf