CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193091 (106522)

Formula C₃₁H₄₂O₂

MW 446.67

InChIKey NIOZAZRLJCBEGX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 76

Rotat_Bonds 13

Unbranched_Chain 3

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 5.62

logP 9.2476

PSA 40.46

MR 147.363

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.73728

PM7_Total_Energy_ev -4965.35978

PM7_Electronic_Energy_ev -50523.52086

PM7_Dipole_Debye 2.21913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.082

PM7_LUMO_Energy_ev -0.651

PM7_COSMO_Area_square_ang 484.92

PM7_COSMO_Volue_cubic_ang 638.61

PM7_Electron_Affinity_ev 0.651

PM7_Ionization_Energy_ev 8.082

PM7_Energy_Gap_ev 7.431

PM7_Global_Hardness_ev 3.7155

PM7_Global_Softness_ev 0.26914278024491994

PM7_Chemical_Potential_ev -4.3665

PM7_Electronigativity_ev 4.3665

PM7_Back_Donation_Energy_ev -0.928875

PM7_Electrophilicity_ev 2.5657814897052886

OPENEYE_Name 2-methyl-3-[(2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-diol

SMILES c1ccc2c(c1)c(c(c(c2O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)O

Canonical_SMILES C/C(=CCC/C(=C/Cc1c(C)c(O)c2c(c1O)cccc2)/C)/CC/C=C(/CCC=C(C)C)C

InChI 1/C31H42O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20,32-33H,9-11,13,15,17,21H2,1-6H3

InChI_3D 1S/C31H42O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20,32-33H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+

AuxInfo 1/0/N:21,22,24,23,20,19,1,2,26,28,27,12,30,14,31,13,29,3,4,11,25,16,18,17,15,7,8,5,6,9,10,32,33/E:(1,2)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5d7;s6d8;;;;;w11;d12;w13;w14;s7;s15;s16;s16;s17;s18;s8s11;s12;s13;s14;s15s27;s18s26;s17s28;s9;s10;s1;s2;s3;s4;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;5.2053,2.0084,0;3.4748,-3.9921,0;6.0722,-1.4914,0;6.9392,-4.9912,0;6.0714,1.5086,0;2.609,-4.4923,0;6.9384,-1.9912,0;6.0733,-5.4914,0;4.3408,-.4979,0;6.9373,2.0088,0;2.6092,-5.4923,0;1.7428,-3.9926,0;7.8043,-1.4909,0;6.0736,-6.4914,0;4.3394,1.5081,0;4.341,-4.4919,0;6.072,-.4914,0;6.9389,-3.9912,0;6.0717,.5086,0;5.2072,-4.9916,0;6.9387,-2.9912,0;2.6037,-1.4989,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;5.2051,2.5084,0;3.4747,-3.4921,0;5.6393,-1.7415,0;7.3723,-5.241,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;6.6872,2.4418,0;7.1874,1.5759,0;7.3703,2.259,0;3.1092,-5.4922,0;2.1092,-5.4925,0;2.6094,-5.9923,0;1.4929,-4.4256,0;1.9927,-3.5595,0;1.3097,-3.7427,0;7.5542,-1.058,0;8.0544,-1.9239,0;8.2372,-1.2408,0;6.5736,-6.4913,0;5.5736,-6.4915,0;6.0737,-6.9914,0;4.5895,1.0752,0;4.0893,1.9411,0;4.5909,-4.0588,0;4.0911,-4.9249,0;6.572,-.4913,0;5.572,-.4915,0;7.4389,-3.991,0;6.4389,-3.9913,0;6.5717,.5087,0;5.5717,.5085,0;4.9573,-5.4247,0;5.4571,-4.5586,0;7.4387,-2.991,0;6.4387,-2.9913,0;3.0367,-1.749,0;3.0309,2.7636,0;

Duplicates ChEBI193091

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193091.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193091.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193091.sdf

Formula	C₃₁H₄₂O₂
MW	446.67
InChIKey	NIOZAZRLJCBEGX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	76
Rotat_Bonds	13
Unbranched_Chain	3
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	5.62
logP	9.2476
PSA	40.46
MR	147.363
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.73728
PM7_Total_Energy_ev	-4965.35978
PM7_Electronic_Energy_ev	-50523.52086
PM7_Dipole_Debye	2.21913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.082
PM7_LUMO_Energy_ev	-0.651
PM7_COSMO_Area_square_ang	484.92
PM7_COSMO_Volue_cubic_ang	638.61
PM7_Electron_Affinity_ev	0.651
PM7_Ionization_Energy_ev	8.082
PM7_Energy_Gap_ev	7.431
PM7_Global_Hardness_ev	3.7155
PM7_Global_Softness_ev	0.26914278024491994
PM7_Chemical_Potential_ev	-4.3665
PM7_Electronigativity_ev	4.3665
PM7_Back_Donation_Energy_ev	-0.928875
PM7_Electrophilicity_ev	2.5657814897052886
OPENEYE_Name	2-methyl-3-[(2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-diol
SMILES	c1ccc2c(c1)c(c(c(c2O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)O
Canonical_SMILES	C/C(=CCC/C(=C/Cc1c(C)c(O)c2c(c1O)cccc2)/C)/CC/C=C(/CCC=C(C)C)C
InChI	1/C31H42O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20,32-33H,9-11,13,15,17,21H2,1-6H3
InChI_3D	1S/C31H42O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20,32-33H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+
AuxInfo	1/0/N:21,22,24,23,20,19,1,2,26,28,27,12,30,14,31,13,29,3,4,11,25,16,18,17,15,7,8,5,6,9,10,32,33/E:(1,2)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s5d7;s6d8;;;;;w11;d12;w13;w14;s7;s15;s16;s16;s17;s18;s8s11;s12;s13;s14;s15s27;s18s26;s17s28;s9;s10;s1;s2;s3;s4;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;5.2053,2.0084,0;3.4748,-3.9921,0;6.0722,-1.4914,0;6.9392,-4.9912,0;6.0714,1.5086,0;2.609,-4.4923,0;6.9384,-1.9912,0;6.0733,-5.4914,0;4.3408,-.4979,0;6.9373,2.0088,0;2.6092,-5.4923,0;1.7428,-3.9926,0;7.8043,-1.4909,0;6.0736,-6.4914,0;4.3394,1.5081,0;4.341,-4.4919,0;6.072,-.4914,0;6.9389,-3.9912,0;6.0717,.5086,0;5.2072,-4.9916,0;6.9387,-2.9912,0;2.6037,-1.4989,0;2.5985,2.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;5.2051,2.5084,0;3.4747,-3.4921,0;5.6393,-1.7415,0;7.3723,-5.241,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;6.6872,2.4418,0;7.1874,1.5759,0;7.3703,2.259,0;3.1092,-5.4922,0;2.1092,-5.4925,0;2.6094,-5.9923,0;1.4929,-4.4256,0;1.9927,-3.5595,0;1.3097,-3.7427,0;7.5542,-1.058,0;8.0544,-1.9239,0;8.2372,-1.2408,0;6.5736,-6.4913,0;5.5736,-6.4915,0;6.0737,-6.9914,0;4.5895,1.0752,0;4.0893,1.9411,0;4.5909,-4.0588,0;4.0911,-4.9249,0;6.572,-.4913,0;5.572,-.4915,0;7.4389,-3.991,0;6.4389,-3.9913,0;6.5717,.5087,0;5.5717,.5085,0;4.9573,-5.4247,0;5.4571,-4.5586,0;7.4387,-2.991,0;6.4387,-2.9913,0;3.0367,-1.749,0;3.0309,2.7636,0;
Duplicates	ChEBI193091
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193091.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193091.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193091.sdf