CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35331 (11511)

Formula C₄₀H₅₈O

MW 554.9

InChIKey CNYVJTJLUKKCGM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 98

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 2

XLogP3 0

XLogP 11.03

logP 12.1328

PSA 20.23

MR 189.906

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.7073

PM7_Total_Energy_ev -5989.84592

PM7_Electronic_Energy_ev -54254.25457

PM7_Dipole_Debye 3.74185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.715

PM7_LUMO_Energy_ev -0.833

PM7_COSMO_Area_square_ang 748.48

PM7_COSMO_Volue_cubic_ang 819.12

PM7_Electron_Affinity_ev 0.833

PM7_Ionization_Energy_ev 7.715

PM7_Energy_Gap_ev 6.882

PM7_Global_Hardness_ev 3.441

PM7_Global_Softness_ev 0.2906131938390003

PM7_Chemical_Potential_ev -4.274

PM7_Electronigativity_ev 4.274

PM7_Back_Donation_Energy_ev -0.86025

PM7_Electrophilicity_ev 2.654326649229875

OPENEYE_Name (6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,30-dodecaen-2-ol

SMILES C(=CC=C(C=CC=C(C=CC=C(C)CCCC(C)(C)O)C)C)C=C(C=CC=C(C=CC=C(C)CCC=C(C)C)C)C

Canonical_SMILES C/C(=CC=CC=C(C=CC=C(C=CC=C(CCC=C(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/CCCC(O)(C)C)C)C

InChI 1/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-17,19-21,23-30,41H,13,18,22,31-32H2,1-10H3

InChI_3D 1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-17,19-21,23-30,41H,13,18,22,31-32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+

AuxInfo 1/0/N:31,32,25,26,29,27,28,30,33,34,1,2,35,3,4,5,6,38,17,11,12,36,7,8,15,13,14,9,10,16,37,39,24,18,19,22,20,21,23,40,41/E:(1,2)(9,10)/rA:99nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;s1;s2;s3;s4;s5;s6;;s7w11;s8w12;s9w13;s10w14;w15;w16;d17;s18;s19;s20;s21;s22;s23;s24;s24;;;s17;s22s35;s23;s37;s38;s33s34s39;s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s41;/rC:;-.5,-.866,0;-3,0,0;-.5,-4.3301,0;-6,-1.7321,0;-2,-6.9282,0;-2,0,0;0,-3.4641,0;-5,-1.7321,0;-1.5,-6.0622,0;-.5,.866,0;0,-1.7321,0;-3.5,-.866,0;0,-5.1962,0;-6.5,-.866,0;-3,-6.9282,0;-9,-3.4641,0;-1.5,.866,0;-.5,-2.5981,0;-4.5,-.866,0;-.5,-6.0622,0;-7.5,-.866,0;-3.5,-7.7942,0;-8.5,-4.3301,0;-2,1.7321,0;-1.5,-2.5981,0;-5,0,0;0,-6.9282,0;-8,0,0;-4.5,-7.7942,0;-9,-5.1962,0;-7.5,-4.3301,0;-2.366,-11.7583,0;-1,-12.1244,0;-8.5,-2.5981,0;-8,-1.7321,0;-3,-8.6603,0;-2.5,-9.5263,0;-2,-10.3923,0;-1.5,-11.2583,0;-.634,-10.7583,0;.5,0,0;-1,-.866,0;-3.25,.433,0;-1,-4.3301,0;-6.25,-2.1651,0;-1.75,-7.3612,0;-1.75,-.433,0;.5,-3.4641,0;-4.75,-2.1651,0;-1.75,-5.6292,0;-.25,1.299,0;.5,-1.7321,0;-3.25,-1.299,0;.5,-5.1962,0;-6.25,-.433,0;-3.25,-6.4952,0;-9.5,-3.4641,0;-2.433,1.4821,0;-1.567,1.9821,0;-2.25,2.1651,0;-1.5,-3.0981,0;-1.5,-2.0981,0;-2,-2.5981,0;-5.433,-.25,0;-4.567,.25,0;-5.25,.433,0;-.433,-7.1782,0;.433,-6.6782,0;.25,-7.3612,0;-7.567,.25,0;-8.433,-.25,0;-8.25,.433,0;-4.5,-7.2942,0;-4.5,-8.2942,0;-5,-7.7942,0;-9.433,-4.9462,0;-8.567,-5.4462,0;-9.25,-5.6292,0;-7.5,-4.8301,0;-7.5,-3.8301,0;-7,-4.3301,0;-2.616,-11.3253,0;-2.116,-12.1913,0;-2.799,-12.0083,0;-1.433,-12.3744,0;-.567,-11.8744,0;-.75,-12.5574,0;-8.067,-2.8481,0;-8.933,-2.3481,0;-8.433,-1.4821,0;-7.567,-1.9821,0;-3.433,-8.9103,0;-2.567,-8.4103,0;-2.067,-9.2763,0;-2.933,-9.7763,0;-1.567,-10.1423,0;-2.433,-10.6423,0;-.201,-11.0083,0;

Duplicates ChEBI35331

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35331.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35331.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35331.sdf

Formula	C₄₀H₅₈O
MW	554.9
InChIKey	CNYVJTJLUKKCGM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	98
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	2
XLogP3	0
XLogP	11.03
logP	12.1328
PSA	20.23
MR	189.906
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.7073
PM7_Total_Energy_ev	-5989.84592
PM7_Electronic_Energy_ev	-54254.25457
PM7_Dipole_Debye	3.74185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.715
PM7_LUMO_Energy_ev	-0.833
PM7_COSMO_Area_square_ang	748.48
PM7_COSMO_Volue_cubic_ang	819.12
PM7_Electron_Affinity_ev	0.833
PM7_Ionization_Energy_ev	7.715
PM7_Energy_Gap_ev	6.882
PM7_Global_Hardness_ev	3.441
PM7_Global_Softness_ev	0.2906131938390003
PM7_Chemical_Potential_ev	-4.274
PM7_Electronigativity_ev	4.274
PM7_Back_Donation_Energy_ev	-0.86025
PM7_Electrophilicity_ev	2.654326649229875
OPENEYE_Name	(6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,30-dodecaen-2-ol
SMILES	C(=CC=C(C=CC=C(C=CC=C(C)CCCC(C)(C)O)C)C)C=C(C=CC=C(C=CC=C(C)CCC=C(C)C)C)C
Canonical_SMILES	C/C(=CC=CC=C(C=CC=C(C=CC=C(CCC=C(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/CCCC(O)(C)C)C)C
InChI	1/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-17,19-21,23-30,41H,13,18,22,31-32H2,1-10H3
InChI_3D	1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-17,19-21,23-30,41H,13,18,22,31-32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+
AuxInfo	1/0/N:31,32,25,26,29,27,28,30,33,34,1,2,35,3,4,5,6,38,17,11,12,36,7,8,15,13,14,9,10,16,37,39,24,18,19,22,20,21,23,40,41/E:(1,2)(9,10)/rA:99nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;s1;s2;s3;s4;s5;s6;;s7w11;s8w12;s9w13;s10w14;w15;w16;d17;s18;s19;s20;s21;s22;s23;s24;s24;;;s17;s22s35;s23;s37;s38;s33s34s39;s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s41;/rC:;-.5,-.866,0;-3,0,0;-.5,-4.3301,0;-6,-1.7321,0;-2,-6.9282,0;-2,0,0;0,-3.4641,0;-5,-1.7321,0;-1.5,-6.0622,0;-.5,.866,0;0,-1.7321,0;-3.5,-.866,0;0,-5.1962,0;-6.5,-.866,0;-3,-6.9282,0;-9,-3.4641,0;-1.5,.866,0;-.5,-2.5981,0;-4.5,-.866,0;-.5,-6.0622,0;-7.5,-.866,0;-3.5,-7.7942,0;-8.5,-4.3301,0;-2,1.7321,0;-1.5,-2.5981,0;-5,0,0;0,-6.9282,0;-8,0,0;-4.5,-7.7942,0;-9,-5.1962,0;-7.5,-4.3301,0;-2.366,-11.7583,0;-1,-12.1244,0;-8.5,-2.5981,0;-8,-1.7321,0;-3,-8.6603,0;-2.5,-9.5263,0;-2,-10.3923,0;-1.5,-11.2583,0;-.634,-10.7583,0;.5,0,0;-1,-.866,0;-3.25,.433,0;-1,-4.3301,0;-6.25,-2.1651,0;-1.75,-7.3612,0;-1.75,-.433,0;.5,-3.4641,0;-4.75,-2.1651,0;-1.75,-5.6292,0;-.25,1.299,0;.5,-1.7321,0;-3.25,-1.299,0;.5,-5.1962,0;-6.25,-.433,0;-3.25,-6.4952,0;-9.5,-3.4641,0;-2.433,1.4821,0;-1.567,1.9821,0;-2.25,2.1651,0;-1.5,-3.0981,0;-1.5,-2.0981,0;-2,-2.5981,0;-5.433,-.25,0;-4.567,.25,0;-5.25,.433,0;-.433,-7.1782,0;.433,-6.6782,0;.25,-7.3612,0;-7.567,.25,0;-8.433,-.25,0;-8.25,.433,0;-4.5,-7.2942,0;-4.5,-8.2942,0;-5,-7.7942,0;-9.433,-4.9462,0;-8.567,-5.4462,0;-9.25,-5.6292,0;-7.5,-4.8301,0;-7.5,-3.8301,0;-7,-4.3301,0;-2.616,-11.3253,0;-2.116,-12.1913,0;-2.799,-12.0083,0;-1.433,-12.3744,0;-.567,-11.8744,0;-.75,-12.5574,0;-8.067,-2.8481,0;-8.933,-2.3481,0;-8.433,-1.4821,0;-7.567,-1.9821,0;-3.433,-8.9103,0;-2.567,-8.4103,0;-2.067,-9.2763,0;-2.933,-9.7763,0;-1.567,-10.1423,0;-2.433,-10.6423,0;-.201,-11.0083,0;
Duplicates	ChEBI35331
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35331.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35331.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35331.sdf