CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11231 (9074)

Formula C₄₀H₅₆

MW 536.88

InChIKey OAIJSZIZWZSQBC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 95

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 2

XLogP3 0

XLogP 13.37

logP 12.938

PSA 0

MR 188.232

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.30349

PM7_Total_Energy_ev -5666.8297

PM7_Electronic_Energy_ev -52291.34663

PM7_Dipole_Debye 3.04354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.84

PM7_LUMO_Energy_ev -0.606

PM7_COSMO_Area_square_ang 724.38

PM7_COSMO_Volue_cubic_ang 810.09

PM7_Electron_Affinity_ev 0.606

PM7_Ionization_Energy_ev 7.84

PM7_Energy_Gap_ev 7.234

PM7_Global_Hardness_ev 3.617

PM7_Global_Softness_ev 0.2764722145424385

PM7_Chemical_Potential_ev -4.223

PM7_Electronigativity_ev 4.223

PM7_Back_Donation_Energy_ev -0.90425

PM7_Electrophilicity_ev 2.4652652750898536

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-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene

SMILES C(=CC=C(C=CC=C(C=CC=C(C)CCC=C(C)C)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(/CCC=C(C)C)C)C

InChI 1/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3

InChI_3D 1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+

AuxInfo 1/0/N:33,34,35,36,27,28,31,32,29,30,1,2,37,38,3,4,5,6,17,18,11,12,39,40,7,8,15,16,13,14,9,10,25,26,19,20,23,24,21,22/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)/rA:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;s1;s2;s3;s4;s5;s6;;;s7w11;s8w12;s9w13;s10w14;w15;w16;d17;d18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s17;s18;s23s37;s24s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;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;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;/rC:;-.5,-.866,0;-3,0,0;-.5,-4.3301,0;-6,-1.7321,0;-3.5,-6.0622,0;-2,0,0;0,-3.4641,0;-5,-1.7321,0;-3,-5.1962,0;-.5,.866,0;0,-1.7321,0;-3.5,-.866,0;-1.5,-4.3301,0;-6.5,-.866,0;-4.5,-6.0622,0;-9,-3.4641,0;-3.5,-9.5263,0;-1.5,.866,0;-.5,-2.5981,0;-4.5,-.866,0;-2,-5.1962,0;-7.5,-.866,0;-5,-6.9282,0;-8.5,-4.3301,0;-2.5,-9.5263,0;-2,1.7321,0;-1.5,-2.5981,0;-5,0,0;-1.5,-6.0622,0;-8,0,0;-6,-6.9282,0;-9,-5.1962,0;-7.5,-4.3301,0;-2,-8.6603,0;-2,-10.3923,0;-8.5,-2.5981,0;-4,-8.6603,0;-8,-1.7321,0;-4.5,-7.7942,0;.5,0,0;-1,-.866,0;-3.25,.433,0;-.25,-4.7631,0;-6.25,-2.1651,0;-3.25,-6.4952,0;-1.75,-.433,0;.5,-3.4641,0;-4.75,-2.1651,0;-3.25,-4.7631,0;-.25,1.299,0;.5,-1.7321,0;-3.25,-1.299,0;-1.75,-3.8971,0;-6.25,-.433,0;-4.75,-5.6292,0;-9.5,-3.4641,0;-3.75,-9.9593,0;-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;-1.933,-6.3122,0;-1.067,-5.8122,0;-1.25,-6.4952,0;-7.567,.25,0;-8.433,-.25,0;-8.25,.433,0;-6,-6.4282,0;-6,-7.4282,0;-6.5,-6.9282,0;-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;-2.433,-8.4103,0;-1.567,-8.9103,0;-1.75,-8.2272,0;-1.567,-10.1423,0;-2.433,-10.6423,0;-1.75,-10.8253,0;-8.067,-2.8481,0;-8.933,-2.3481,0;-3.567,-8.4103,0;-4.433,-8.9103,0;-8.433,-1.4821,0;-7.567,-1.9821,0;-4.933,-8.0442,0;-4.067,-7.5442,0;

Duplicates DB11231

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11231.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11231.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11231.sdf

Formula	C₄₀H₅₆
MW	536.88
InChIKey	OAIJSZIZWZSQBC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	95
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	2
XLogP3	0
XLogP	13.37
logP	12.938
PSA	0
MR	188.232
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.30349
PM7_Total_Energy_ev	-5666.8297
PM7_Electronic_Energy_ev	-52291.34663
PM7_Dipole_Debye	3.04354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.84
PM7_LUMO_Energy_ev	-0.606
PM7_COSMO_Area_square_ang	724.38
PM7_COSMO_Volue_cubic_ang	810.09
PM7_Electron_Affinity_ev	0.606
PM7_Ionization_Energy_ev	7.84
PM7_Energy_Gap_ev	7.234
PM7_Global_Hardness_ev	3.617
PM7_Global_Softness_ev	0.2764722145424385
PM7_Chemical_Potential_ev	-4.223
PM7_Electronigativity_ev	4.223
PM7_Back_Donation_Energy_ev	-0.90425
PM7_Electrophilicity_ev	2.4652652750898536
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-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene
SMILES	C(=CC=C(C=CC=C(C=CC=C(C)CCC=C(C)C)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(/CCC=C(C)C)C)C
InChI	1/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3
InChI_3D	1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
AuxInfo	1/0/N:33,34,35,36,27,28,31,32,29,30,1,2,37,38,3,4,5,6,17,18,11,12,39,40,7,8,15,16,13,14,9,10,25,26,19,20,23,24,21,22/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)/rA:96nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;s1;s2;s3;s4;s5;s6;;;s7w11;s8w12;s9w13;s10w14;w15;w16;d17;d18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s17;s18;s23s37;s24s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;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;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;/rC:;-.5,-.866,0;-3,0,0;-.5,-4.3301,0;-6,-1.7321,0;-3.5,-6.0622,0;-2,0,0;0,-3.4641,0;-5,-1.7321,0;-3,-5.1962,0;-.5,.866,0;0,-1.7321,0;-3.5,-.866,0;-1.5,-4.3301,0;-6.5,-.866,0;-4.5,-6.0622,0;-9,-3.4641,0;-3.5,-9.5263,0;-1.5,.866,0;-.5,-2.5981,0;-4.5,-.866,0;-2,-5.1962,0;-7.5,-.866,0;-5,-6.9282,0;-8.5,-4.3301,0;-2.5,-9.5263,0;-2,1.7321,0;-1.5,-2.5981,0;-5,0,0;-1.5,-6.0622,0;-8,0,0;-6,-6.9282,0;-9,-5.1962,0;-7.5,-4.3301,0;-2,-8.6603,0;-2,-10.3923,0;-8.5,-2.5981,0;-4,-8.6603,0;-8,-1.7321,0;-4.5,-7.7942,0;.5,0,0;-1,-.866,0;-3.25,.433,0;-.25,-4.7631,0;-6.25,-2.1651,0;-3.25,-6.4952,0;-1.75,-.433,0;.5,-3.4641,0;-4.75,-2.1651,0;-3.25,-4.7631,0;-.25,1.299,0;.5,-1.7321,0;-3.25,-1.299,0;-1.75,-3.8971,0;-6.25,-.433,0;-4.75,-5.6292,0;-9.5,-3.4641,0;-3.75,-9.9593,0;-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;-1.933,-6.3122,0;-1.067,-5.8122,0;-1.25,-6.4952,0;-7.567,.25,0;-8.433,-.25,0;-8.25,.433,0;-6,-6.4282,0;-6,-7.4282,0;-6.5,-6.9282,0;-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;-2.433,-8.4103,0;-1.567,-8.9103,0;-1.75,-8.2272,0;-1.567,-10.1423,0;-2.433,-10.6423,0;-1.75,-10.8253,0;-8.067,-2.8481,0;-8.933,-2.3481,0;-3.567,-8.4103,0;-4.433,-8.9103,0;-8.433,-1.4821,0;-7.567,-1.9821,0;-4.933,-8.0442,0;-4.067,-7.5442,0;
Duplicates	DB11231
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11231.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11231.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11231.sdf