CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1107 (259)

Formula C₃₆H₅₄O₂

MW 518.82

InChIKey LXZAKEGPNJYZBT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 38

Number_Rings 1

Number_Bonds 92

Rotat_Bonds 19

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 2

XLogP3 0

XLogP 6.44

logP 11.239

PSA 40.46

MR 172.013

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.65923

PM7_Total_Energy_ev -5741.41897

PM7_Electronic_Energy_ev -67460.18556

PM7_Dipole_Debye 2.76505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev 0.015

PM7_COSMO_Area_square_ang 508.48

PM7_COSMO_Volue_cubic_ang 797.21

PM7_Electron_Affinity_ev -0.015

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 8.787

PM7_Global_Hardness_ev 4.3935

PM7_Global_Softness_ev 0.22760896779333106

PM7_Chemical_Potential_ev -4.3785

PM7_Electronigativity_ev 4.3785

PM7_Back_Donation_Energy_ev -1.098375

PM7_Electrophilicity_ev 2.181775606008877

OPENEYE_Name 3-[(2~{E},6~{E},10~{E},14~{E},18~{E})-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]benzene-1,2-diol

SMILES c1cc(c(c(c1)O)O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

Canonical_SMILES C/C(=CCC/C(=C/CC/C(=C/Cc1cccc(c1O)O)/C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C

InChI 1/C36H54O2/c1-28(2)14-8-15-29(3)16-9-17-30(4)18-10-19-31(5)20-11-21-32(6)22-12-23-33(7)26-27-34-24-13-25-35(37)36(34)38/h13-14,16,18,20,22,24-26,37-38H,8-12,15,17,19,21,23,27H2,1-7H3

InChI_3D 1S/C36H54O2/c1-28(2)14-8-15-29(3)16-9-17-30(4)18-10-19-31(5)20-11-21-32(6)22-12-23-33(7)26-27-34-24-13-25-35(37)36(34)38/h13-14,16,18,20,22,24-26,37-38H,8-12,15,17,19,21,23,27H2,1-7H3/b29-16+,30-18+,31-20+,32-22+,33-26+

AuxInfo 1/0/N:20,21,23,25,24,22,19,27,29,31,30,28,1,8,33,10,35,12,36,11,34,9,32,2,3,7,26,14,16,18,17,15,13,4,5,6,37,38/E:(1,2)/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;w7;d8;w9;w10;w11;w12;s13;s14;s14;s15;s16;s17;s18;s4s7;s8;s9;s10;s11;s12;s13s28;s16s27;s15s30;s18s29;s17s31;s5;s6;s1;s2;s3;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.6025,2.4976,0;-14.1159,10.2938,0;-6.0695,3.4874,0;-15.1057,6.8267,0;-9.5366,4.4771,0;-13.0036,5.4669,0;-3.467,1.995,0;-13.1159,10.2967,0;-6.9341,2.9848,0;-15.6083,7.6913,0;-10.4011,3.9746,0;-13.8682,4.9644,0;-3.4641,.995,0;-12.6185,11.1642,0;-12.6134,9.4322,0;-6.9311,1.9848,0;-16.6082,7.6883,0;-10.3982,2.9746,0;-13.8652,3.9644,0;-1.735,2.0001,0;-14.6134,9.4263,0;-5.202,2.9899,0;-15.6031,5.9592,0;-8.6691,3.9797,0;-12.1361,4.9695,0;-4.3345,2.4925,0;-15.1108,8.5588,0;-7.8016,3.4823,0;-14.7356,5.4618,0;-11.2686,4.472,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.604,2.9976,0;-14.3672,10.7261,0;-6.071,3.9874,0;-14.6057,6.8282,0;-9.538,4.9771,0;-13.0051,5.9669,0;-2.9641,.9965,0;-3.9641,.9936,0;-3.4626,.495,0;-13.0522,11.4129,0;-12.1847,10.9155,0;-12.3698,11.598,0;-12.1811,9.6835,0;-13.0456,9.1809,0;-12.3621,8.9999,0;-6.4311,1.9863,0;-7.4311,1.9833,0;-6.9297,1.4848,0;-16.6068,7.1883,0;-16.6097,8.1883,0;-17.1082,7.6869,0;-9.8982,2.9761,0;-10.8982,2.9731,0;-10.3967,2.4746,0;-14.3652,3.9629,0;-13.3652,3.9658,0;-13.8637,3.4644,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-15.0471,9.675,0;-14.1796,9.1776,0;-4.9533,3.4237,0;-5.4508,2.5562,0;-16.0369,6.208,0;-15.8519,5.5255,0;-8.4204,4.4134,0;-8.9178,3.5459,0;-11.8874,5.4032,0;-12.3848,4.5357,0;-4.5833,2.0587,0;-4.0858,2.9262,0;-14.6771,8.3101,0;-15.5446,8.8075,0;-8.0503,3.0485,0;-7.5529,3.916,0;-14.9844,5.0281,0;-14.4869,5.8956,0;-11.5173,4.0383,0;-11.0199,4.9058,0;2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI1107

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1107.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1107.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1107.sdf

Formula	C₃₆H₅₄O₂
MW	518.82
InChIKey	LXZAKEGPNJYZBT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	38
Number_Rings	1
Number_Bonds	92
Rotat_Bonds	19
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	2
XLogP3	0
XLogP	6.44
logP	11.239
PSA	40.46
MR	172.013
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.65923
PM7_Total_Energy_ev	-5741.41897
PM7_Electronic_Energy_ev	-67460.18556
PM7_Dipole_Debye	2.76505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	0.015
PM7_COSMO_Area_square_ang	508.48
PM7_COSMO_Volue_cubic_ang	797.21
PM7_Electron_Affinity_ev	-0.015
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	8.787
PM7_Global_Hardness_ev	4.3935
PM7_Global_Softness_ev	0.22760896779333106
PM7_Chemical_Potential_ev	-4.3785
PM7_Electronigativity_ev	4.3785
PM7_Back_Donation_Energy_ev	-1.098375
PM7_Electrophilicity_ev	2.181775606008877
OPENEYE_Name	3-[(2~{E},6~{E},10~{E},14~{E},18~{E})-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]benzene-1,2-diol
SMILES	c1cc(c(c(c1)O)O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
Canonical_SMILES	C/C(=CCC/C(=C/CC/C(=C/Cc1cccc(c1O)O)/C)/C)/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C
InChI	1/C36H54O2/c1-28(2)14-8-15-29(3)16-9-17-30(4)18-10-19-31(5)20-11-21-32(6)22-12-23-33(7)26-27-34-24-13-25-35(37)36(34)38/h13-14,16,18,20,22,24-26,37-38H,8-12,15,17,19,21,23,27H2,1-7H3
InChI_3D	1S/C36H54O2/c1-28(2)14-8-15-29(3)16-9-17-30(4)18-10-19-31(5)20-11-21-32(6)22-12-23-33(7)26-27-34-24-13-25-35(37)36(34)38/h13-14,16,18,20,22,24-26,37-38H,8-12,15,17,19,21,23,27H2,1-7H3/b29-16+,30-18+,31-20+,32-22+,33-26+
AuxInfo	1/0/N:20,21,23,25,24,22,19,27,29,31,30,28,1,8,33,10,35,12,36,11,34,9,32,2,3,7,26,14,16,18,17,15,13,4,5,6,37,38/E:(1,2)/rA:92nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;w7;d8;w9;w10;w11;w12;s13;s14;s14;s15;s16;s17;s18;s4s7;s8;s9;s10;s11;s12;s13s28;s16s27;s15s30;s18s29;s17s31;s5;s6;s1;s2;s3;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.6025,2.4976,0;-14.1159,10.2938,0;-6.0695,3.4874,0;-15.1057,6.8267,0;-9.5366,4.4771,0;-13.0036,5.4669,0;-3.467,1.995,0;-13.1159,10.2967,0;-6.9341,2.9848,0;-15.6083,7.6913,0;-10.4011,3.9746,0;-13.8682,4.9644,0;-3.4641,.995,0;-12.6185,11.1642,0;-12.6134,9.4322,0;-6.9311,1.9848,0;-16.6082,7.6883,0;-10.3982,2.9746,0;-13.8652,3.9644,0;-1.735,2.0001,0;-14.6134,9.4263,0;-5.202,2.9899,0;-15.6031,5.9592,0;-8.6691,3.9797,0;-12.1361,4.9695,0;-4.3345,2.4925,0;-15.1108,8.5588,0;-7.8016,3.4823,0;-14.7356,5.4618,0;-11.2686,4.472,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.604,2.9976,0;-14.3672,10.7261,0;-6.071,3.9874,0;-14.6057,6.8282,0;-9.538,4.9771,0;-13.0051,5.9669,0;-2.9641,.9965,0;-3.9641,.9936,0;-3.4626,.495,0;-13.0522,11.4129,0;-12.1847,10.9155,0;-12.3698,11.598,0;-12.1811,9.6835,0;-13.0456,9.1809,0;-12.3621,8.9999,0;-6.4311,1.9863,0;-7.4311,1.9833,0;-6.9297,1.4848,0;-16.6068,7.1883,0;-16.6097,8.1883,0;-17.1082,7.6869,0;-9.8982,2.9761,0;-10.8982,2.9731,0;-10.3967,2.4746,0;-14.3652,3.9629,0;-13.3652,3.9658,0;-13.8637,3.4644,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-15.0471,9.675,0;-14.1796,9.1776,0;-4.9533,3.4237,0;-5.4508,2.5562,0;-16.0369,6.208,0;-15.8519,5.5255,0;-8.4204,4.4134,0;-8.9178,3.5459,0;-11.8874,5.4032,0;-12.3848,4.5357,0;-4.5833,2.0587,0;-4.0858,2.9262,0;-14.6771,8.3101,0;-15.5446,8.8075,0;-8.0503,3.0485,0;-7.5529,3.916,0;-14.9844,5.0281,0;-14.4869,5.8956,0;-11.5173,4.0383,0;-11.0199,4.9058,0;2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI1107
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1107.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1107.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1107.sdf