CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184726_s0 (99426)

Formula C₁₈H₃₈

MW 254.5

InChIKey RLXHXVUABXKBOE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 14

Unbranched_Chain 11

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 9.91

logP 7.1237

PSA 0

MR 88.64

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.73108

PM7_Total_Energy_ev -2726.25315

PM7_Electronic_Energy_ev -20733.52036

PM7_Dipole_Debye 0.03467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.786

PM7_LUMO_Energy_ev 3.821

PM7_COSMO_Area_square_ang 386.79

PM7_COSMO_Volue_cubic_ang 407.38

PM7_Electron_Affinity_ev -3.821

PM7_Ionization_Energy_ev 10.786

PM7_Energy_Gap_ev 14.607

PM7_Global_Hardness_ev 7.3035

PM7_Global_Softness_ev 0.1369206544807284

PM7_Chemical_Potential_ev -3.4825

PM7_Electronigativity_ev 3.4825

PM7_Back_Donation_Energy_ev -1.825875

PM7_Electrophilicity_ev 0.8302735845827343

OPENEYE_Name (6~{R})-6-methylheptadecane

SMILES CCCCCCCCCCCC(C)CCCCC

Canonical_SMILES CCCCCCCCCCC[C@@H](CCCCC)C

InChI 1/C18H38/c1-4-6-8-9-10-11-12-13-15-17-18(3)16-14-7-5-2/h18H,4-17H2,1-3H3

InChI_3D 1S/C18H38/c1-4-6-8-9-10-11-12-13-15-17-18(3)16-14-7-5-2/h18H,4-17H2,1-3H3/t18-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/rA:56cCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s8;s9;s10;s11;s12;s7;s13;s14;s15;s3s16s17;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;/rC:;11,5,0;6,6,0;0,1,0;10,5,0;0,2,0;9,5,0;0,3,0;0,4,0;0,5,0;1,5,0;2,5,0;3,5,0;8,5,0;4,5,0;7,5,0;5,5,0;6,5,0;.5,0,0;0,-.5,0;-.5,0,0;11,5.5,0;11,4.5,0;11.5,5,0;5.5,6,0;6.5,6,0;6,6.5,0;-.5,1,0;.5,1,0;10,4.5,0;10,5.5,0;-.5,2,0;.5,2,0;9,4.5,0;9,5.5,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;0,5.5,0;-.5,5,0;1,4.5,0;1,5.5,0;2,4.5,0;2,5.5,0;3,4.5,0;3,5.5,0;8,4.5,0;8,5.5,0;4,4.5,0;4,5.5,0;7,4.5,0;7,5.5,0;5,5.5,0;5,4.5,0;6,4.5,0;

Duplicates ChEBI184726_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184726_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184726_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184726_s0.sdf

Formula	C₁₈H₃₈
MW	254.5
InChIKey	RLXHXVUABXKBOE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	14
Unbranched_Chain	11
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	9.91
logP	7.1237
PSA	0
MR	88.64
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.73108
PM7_Total_Energy_ev	-2726.25315
PM7_Electronic_Energy_ev	-20733.52036
PM7_Dipole_Debye	0.03467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.786
PM7_LUMO_Energy_ev	3.821
PM7_COSMO_Area_square_ang	386.79
PM7_COSMO_Volue_cubic_ang	407.38
PM7_Electron_Affinity_ev	-3.821
PM7_Ionization_Energy_ev	10.786
PM7_Energy_Gap_ev	14.607
PM7_Global_Hardness_ev	7.3035
PM7_Global_Softness_ev	0.1369206544807284
PM7_Chemical_Potential_ev	-3.4825
PM7_Electronigativity_ev	3.4825
PM7_Back_Donation_Energy_ev	-1.825875
PM7_Electrophilicity_ev	0.8302735845827343
OPENEYE_Name	(6~{R})-6-methylheptadecane
SMILES	CCCCCCCCCCCC(C)CCCCC
Canonical_SMILES	CCCCCCCCCCC[C@@H](CCCCC)C
InChI	1/C18H38/c1-4-6-8-9-10-11-12-13-15-17-18(3)16-14-7-5-2/h18H,4-17H2,1-3H3
InChI_3D	1S/C18H38/c1-4-6-8-9-10-11-12-13-15-17-18(3)16-14-7-5-2/h18H,4-17H2,1-3H3/t18-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/rA:56cCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s8;s9;s10;s11;s12;s7;s13;s14;s15;s3s16s17;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;/rC:;11,5,0;6,6,0;0,1,0;10,5,0;0,2,0;9,5,0;0,3,0;0,4,0;0,5,0;1,5,0;2,5,0;3,5,0;8,5,0;4,5,0;7,5,0;5,5,0;6,5,0;.5,0,0;0,-.5,0;-.5,0,0;11,5.5,0;11,4.5,0;11.5,5,0;5.5,6,0;6.5,6,0;6,6.5,0;-.5,1,0;.5,1,0;10,4.5,0;10,5.5,0;-.5,2,0;.5,2,0;9,4.5,0;9,5.5,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;0,5.5,0;-.5,5,0;1,4.5,0;1,5.5,0;2,4.5,0;2,5.5,0;3,4.5,0;3,5.5,0;8,4.5,0;8,5.5,0;4,4.5,0;4,5.5,0;7,4.5,0;7,5.5,0;5,5.5,0;5,4.5,0;6,4.5,0;
Duplicates	ChEBI184726_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184726_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184726_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184726_s0.sdf