CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187833_s0 (102231)

Formula C₄₅H₉₂

MW 633.22

InChIKey MTZMODVLJPKVMJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 137

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 136

Rotat_Bonds 40

Unbranched_Chain 26

Chiral_Centers 2

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 24.52

logP 17.5123

PSA 0

MR 218.429

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.01608

PM7_Total_Energy_ev -6774.9058

PM7_Electronic_Energy_ev -92828.99585

PM7_Dipole_Debye 0.02649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.624

PM7_LUMO_Energy_ev 3.822

PM7_COSMO_Area_square_ang 756.08

PM7_COSMO_Volue_cubic_ang 1038.36

PM7_Electron_Affinity_ev -3.822

PM7_Ionization_Energy_ev 10.624

PM7_Energy_Gap_ev 14.446

PM7_Global_Hardness_ev 7.223

PM7_Global_Softness_ev 0.1384466288245881

PM7_Chemical_Potential_ev -3.401

PM7_Electronigativity_ev 3.401

PM7_Back_Donation_Energy_ev -1.80575

PM7_Electrophilicity_ev 0.8006923023674374

OPENEYE_Name (13~{R},17~{R})-13,17-dimethyltritetracontane

SMILES CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CCCC(C)CCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCCCCCC[C@H](CCC[C@@H](CCCCCCCCCCCC)C)C

InChI 1/C45H92/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-41-45(4)43-39-42-44(3)40-37-35-33-31-16-14-12-10-8-6-2/h44-45H,5-43H2,1-4H3

InChI_3D 1S/C45H92/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-41-45(4)43-39-42-44(3)40-37-35-33-31-16-14-12-10-8-6-2/h44-45H,5-43H2,1-4H3/t44-,45-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s16;s30;s31;s32;s33;s34;s35;s36;;s37;s38;s39;s39;s3s40s42;s4s41s43;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;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;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;/rC:;-34,8,0;-22,9,0;-18,7,0;0,1,0;-33,8,0;0,2,0;-32,8,0;0,3,0;-31,8,0;0,4,0;-30,8,0;0,5,0;-29,8,0;0,6,0;-28,8,0;0,7,0;0,8,0;-1,8,0;-2,8,0;-3,8,0;-4,8,0;-5,8,0;-6,8,0;-7,8,0;-8,8,0;-9,8,0;-10,8,0;-11,8,0;-12,8,0;-27,8,0;-13,8,0;-26,8,0;-14,8,0;-25,8,0;-15,8,0;-24,8,0;-16,8,0;-20,8,0;-23,8,0;-17,8,0;-21,8,0;-19,8,0;-22,8,0;-18,8,0;.5,0,0;0,-.5,0;-.5,0,0;-34,8.5,0;-34,7.5,0;-34.5,8,0;-21.5,9,0;-22.5,9,0;-22,9.5,0;-18.5,7,0;-17.5,7,0;-18,6.5,0;-.5,1,0;.5,1,0;-33,7.5,0;-33,8.5,0;-.5,2,0;.5,2,0;-32,7.5,0;-32,8.5,0;-.5,3,0;.5,3,0;-31,7.5,0;-31,8.5,0;-.5,4,0;.5,4,0;-30,7.5,0;-30,8.5,0;-.5,5,0;.5,5,0;-29,7.5,0;-29,8.5,0;-.5,6,0;.5,6,0;-28,7.5,0;-28,8.5,0;-.5,7,0;.5,7,0;0,8.5,0;.5,8,0;-1,8.5,0;-1,7.5,0;-2,8.5,0;-2,7.5,0;-3,8.5,0;-3,7.5,0;-4,8.5,0;-4,7.5,0;-5,7.5,0;-5,8.5,0;-6,8.5,0;-6,7.5,0;-7,8.5,0;-7,7.5,0;-8,8.5,0;-8,7.5,0;-9,8.5,0;-9,7.5,0;-10,8.5,0;-10,7.5,0;-11,8.5,0;-11,7.5,0;-12,8.5,0;-12,7.5,0;-27,7.5,0;-27,8.5,0;-13,8.5,0;-13,7.5,0;-26,7.5,0;-26,8.5,0;-14,7.5,0;-14,8.5,0;-25,7.5,0;-25,8.5,0;-15,8.5,0;-15,7.5,0;-24,7.5,0;-24,8.5,0;-16,8.5,0;-16,7.5,0;-20,7.5,0;-20,8.5,0;-23,7.5,0;-23,8.5,0;-17,8.5,0;-17,7.5,0;-21,8.5,0;-21,7.5,0;-19,7.5,0;-19,8.5,0;-22,7.5,0;-18,8.5,0;

Duplicates ChEBI187833_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187833_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187833_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187833_s0.sdf

Formula	C₄₅H₉₂
MW	633.22
InChIKey	MTZMODVLJPKVMJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	137
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	136
Rotat_Bonds	40
Unbranched_Chain	26
Chiral_Centers	2
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	24.52
logP	17.5123
PSA	0
MR	218.429
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.01608
PM7_Total_Energy_ev	-6774.9058
PM7_Electronic_Energy_ev	-92828.99585
PM7_Dipole_Debye	0.02649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.624
PM7_LUMO_Energy_ev	3.822
PM7_COSMO_Area_square_ang	756.08
PM7_COSMO_Volue_cubic_ang	1038.36
PM7_Electron_Affinity_ev	-3.822
PM7_Ionization_Energy_ev	10.624
PM7_Energy_Gap_ev	14.446
PM7_Global_Hardness_ev	7.223
PM7_Global_Softness_ev	0.1384466288245881
PM7_Chemical_Potential_ev	-3.401
PM7_Electronigativity_ev	3.401
PM7_Back_Donation_Energy_ev	-1.80575
PM7_Electrophilicity_ev	0.8006923023674374
OPENEYE_Name	(13~{R},17~{R})-13,17-dimethyltritetracontane
SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CCCC(C)CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCC[C@H](CCC[C@@H](CCCCCCCCCCCC)C)C
InChI	1/C45H92/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-41-45(4)43-39-42-44(3)40-37-35-33-31-16-14-12-10-8-6-2/h44-45H,5-43H2,1-4H3
InChI_3D	1S/C45H92/c1-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-41-45(4)43-39-42-44(3)40-37-35-33-31-16-14-12-10-8-6-2/h44-45H,5-43H2,1-4H3/t44-,45-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45/rA:137cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s16;s30;s31;s32;s33;s34;s35;s36;;s37;s38;s39;s39;s3s40s42;s4s41s43;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;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;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;/rC:;-34,8,0;-22,9,0;-18,7,0;0,1,0;-33,8,0;0,2,0;-32,8,0;0,3,0;-31,8,0;0,4,0;-30,8,0;0,5,0;-29,8,0;0,6,0;-28,8,0;0,7,0;0,8,0;-1,8,0;-2,8,0;-3,8,0;-4,8,0;-5,8,0;-6,8,0;-7,8,0;-8,8,0;-9,8,0;-10,8,0;-11,8,0;-12,8,0;-27,8,0;-13,8,0;-26,8,0;-14,8,0;-25,8,0;-15,8,0;-24,8,0;-16,8,0;-20,8,0;-23,8,0;-17,8,0;-21,8,0;-19,8,0;-22,8,0;-18,8,0;.5,0,0;0,-.5,0;-.5,0,0;-34,8.5,0;-34,7.5,0;-34.5,8,0;-21.5,9,0;-22.5,9,0;-22,9.5,0;-18.5,7,0;-17.5,7,0;-18,6.5,0;-.5,1,0;.5,1,0;-33,7.5,0;-33,8.5,0;-.5,2,0;.5,2,0;-32,7.5,0;-32,8.5,0;-.5,3,0;.5,3,0;-31,7.5,0;-31,8.5,0;-.5,4,0;.5,4,0;-30,7.5,0;-30,8.5,0;-.5,5,0;.5,5,0;-29,7.5,0;-29,8.5,0;-.5,6,0;.5,6,0;-28,7.5,0;-28,8.5,0;-.5,7,0;.5,7,0;0,8.5,0;.5,8,0;-1,8.5,0;-1,7.5,0;-2,8.5,0;-2,7.5,0;-3,8.5,0;-3,7.5,0;-4,8.5,0;-4,7.5,0;-5,7.5,0;-5,8.5,0;-6,8.5,0;-6,7.5,0;-7,8.5,0;-7,7.5,0;-8,8.5,0;-8,7.5,0;-9,8.5,0;-9,7.5,0;-10,8.5,0;-10,7.5,0;-11,8.5,0;-11,7.5,0;-12,8.5,0;-12,7.5,0;-27,7.5,0;-27,8.5,0;-13,8.5,0;-13,7.5,0;-26,7.5,0;-26,8.5,0;-14,7.5,0;-14,8.5,0;-25,7.5,0;-25,8.5,0;-15,8.5,0;-15,7.5,0;-24,7.5,0;-24,8.5,0;-16,8.5,0;-16,7.5,0;-20,7.5,0;-20,8.5,0;-23,7.5,0;-23,8.5,0;-17,8.5,0;-17,7.5,0;-21,8.5,0;-21,7.5,0;-19,7.5,0;-19,8.5,0;-22,7.5,0;-18,8.5,0;
Duplicates	ChEBI187833_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187833_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187833_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187833_s0.sdf