CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184429_s0 (99149)

Formula C₂₀H₄₂

MW 282.55

InChIKey FFVPRSKCTDQLBP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 61

Rotat_Bonds 16

Unbranched_Chain 10

Chiral_Centers 1

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 1

XLogP3 0

XLogP 11.01

logP 7.9039

PSA 0

MR 98.254

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.75258

PM7_Total_Energy_ev -3026.17473

PM7_Electronic_Energy_ev -24031.67117

PM7_Dipole_Debye 0.03017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.76

PM7_LUMO_Energy_ev 3.83

PM7_COSMO_Area_square_ang 427.22

PM7_COSMO_Volue_cubic_ang 450.85

PM7_Electron_Affinity_ev -3.83

PM7_Ionization_Energy_ev 10.76

PM7_Energy_Gap_ev 14.59

PM7_Global_Hardness_ev 7.295

PM7_Global_Softness_ev 0.13708019191226867

PM7_Chemical_Potential_ev -3.465

PM7_Electronigativity_ev 3.465

PM7_Back_Donation_Energy_ev -1.82375

PM7_Electrophilicity_ev 0.822907813570939

OPENEYE_Name (9~{R})-9-methylnonadecane

SMILES CCCCCCCCCCC(C)CCCCCCCC

Canonical_SMILES CCCCCCCCCC[C@@H](CCCCCCCC)C

InChI 1/C20H42/c1-4-6-8-10-12-13-15-17-19-20(3)18-16-14-11-9-7-5-2/h20H,4-19H2,1-3H3

InChI_3D 1S/C20H42/c1-4-6-8-10-12-13-15-17-19-20(3)18-16-14-11-9-7-5-2/h20H,4-19H2,1-3H3/t20-/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/rA:62cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s12;s11;s13;s14;s15;s16;s17;s3s18s19;s1;s1;s1;s2;s2;s2;s3;s3;s3;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;/rC:;-14,4,0;-6,5,0;0,1,0;-13,4,0;0,2,0;-12,4,0;0,3,0;-11,4,0;0,4,0;-10,4,0;-1,4,0;-2,4,0;-9,4,0;-3,4,0;-8,4,0;-4,4,0;-7,4,0;-5,4,0;-6,4,0;.5,0,0;0,-.5,0;-.5,0,0;-14,4.5,0;-14,3.5,0;-14.5,4,0;-5.5,5,0;-6.5,5,0;-6,5.5,0;-.5,1,0;.5,1,0;-13,3.5,0;-13,4.5,0;-.5,2,0;.5,2,0;-12,3.5,0;-12,4.5,0;-.5,3,0;.5,3,0;-11,3.5,0;-11,4.5,0;0,4.5,0;.5,4,0;-10,3.5,0;-10,4.5,0;-1,4.5,0;-1,3.5,0;-2,4.5,0;-2,3.5,0;-9,3.5,0;-9,4.5,0;-3,4.5,0;-3,3.5,0;-8,3.5,0;-8,4.5,0;-4,4.5,0;-4,3.5,0;-7,3.5,0;-7,4.5,0;-5,4.5,0;-5,3.5,0;-6,3.5,0;

Duplicates ChEBI184429_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184429_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184429_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184429_s0.sdf

Formula	C₂₀H₄₂
MW	282.55
InChIKey	FFVPRSKCTDQLBP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	61
Rotat_Bonds	16
Unbranched_Chain	10
Chiral_Centers	1
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	1
XLogP3	0
XLogP	11.01
logP	7.9039
PSA	0
MR	98.254
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.75258
PM7_Total_Energy_ev	-3026.17473
PM7_Electronic_Energy_ev	-24031.67117
PM7_Dipole_Debye	0.03017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.76
PM7_LUMO_Energy_ev	3.83
PM7_COSMO_Area_square_ang	427.22
PM7_COSMO_Volue_cubic_ang	450.85
PM7_Electron_Affinity_ev	-3.83
PM7_Ionization_Energy_ev	10.76
PM7_Energy_Gap_ev	14.59
PM7_Global_Hardness_ev	7.295
PM7_Global_Softness_ev	0.13708019191226867
PM7_Chemical_Potential_ev	-3.465
PM7_Electronigativity_ev	3.465
PM7_Back_Donation_Energy_ev	-1.82375
PM7_Electrophilicity_ev	0.822907813570939
OPENEYE_Name	(9~{R})-9-methylnonadecane
SMILES	CCCCCCCCCCC(C)CCCCCCCC
Canonical_SMILES	CCCCCCCCCC[C@@H](CCCCCCCC)C
InChI	1/C20H42/c1-4-6-8-10-12-13-15-17-19-20(3)18-16-14-11-9-7-5-2/h20H,4-19H2,1-3H3
InChI_3D	1S/C20H42/c1-4-6-8-10-12-13-15-17-19-20(3)18-16-14-11-9-7-5-2/h20H,4-19H2,1-3H3/t20-/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/rA:62cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s12;s11;s13;s14;s15;s16;s17;s3s18s19;s1;s1;s1;s2;s2;s2;s3;s3;s3;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;/rC:;-14,4,0;-6,5,0;0,1,0;-13,4,0;0,2,0;-12,4,0;0,3,0;-11,4,0;0,4,0;-10,4,0;-1,4,0;-2,4,0;-9,4,0;-3,4,0;-8,4,0;-4,4,0;-7,4,0;-5,4,0;-6,4,0;.5,0,0;0,-.5,0;-.5,0,0;-14,4.5,0;-14,3.5,0;-14.5,4,0;-5.5,5,0;-6.5,5,0;-6,5.5,0;-.5,1,0;.5,1,0;-13,3.5,0;-13,4.5,0;-.5,2,0;.5,2,0;-12,3.5,0;-12,4.5,0;-.5,3,0;.5,3,0;-11,3.5,0;-11,4.5,0;0,4.5,0;.5,4,0;-10,3.5,0;-10,4.5,0;-1,4.5,0;-1,3.5,0;-2,4.5,0;-2,3.5,0;-9,3.5,0;-9,4.5,0;-3,4.5,0;-3,3.5,0;-8,3.5,0;-8,4.5,0;-4,4.5,0;-4,3.5,0;-7,3.5,0;-7,4.5,0;-5,4.5,0;-5,3.5,0;-6,3.5,0;
Duplicates	ChEBI184429_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184429_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184429_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184429_s0.sdf