CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187716_s0 (102120)

Formula C₂₅H₅₂

MW 352.69

InChIKey GOVCFPPSXWBHGY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 76

Rotat_Bonds 21

Unbranched_Chain 12

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 13.76

logP 9.8544

PSA 0

MR 122.289

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.86913

PM7_Total_Energy_ev -3775.86329

PM7_Electronic_Energy_ev -37197.83018

PM7_Dipole_Debye 0.04279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.684

PM7_LUMO_Energy_ev 3.855

PM7_COSMO_Area_square_ang 459.9

PM7_COSMO_Volue_cubic_ang 576.46

PM7_Electron_Affinity_ev -3.855

PM7_Ionization_Energy_ev 10.684

PM7_Energy_Gap_ev 14.539

PM7_Global_Hardness_ev 7.2695

PM7_Global_Softness_ev 0.13756104271270375

PM7_Chemical_Potential_ev -3.4145

PM7_Electronigativity_ev 3.4145

PM7_Back_Donation_Energy_ev -1.817375

PM7_Electrophilicity_ev 0.8018990473897792

OPENEYE_Name (12~{R})-12-methyltetracosane

SMILES CCCCCCCCCCCCC(C)CCCCCCCCCCC

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

InChI 1/C25H52/c1-4-6-8-10-12-14-16-18-20-22-24-25(3)23-21-19-17-15-13-11-9-7-5-2/h25H,4-24H2,1-3H3

InChI_3D 1S/C25H52/c1-4-6-8-10-12-14-16-18-20-22-24-25(3)23-21-19-17-15-13-11-9-7-5-2/h25H,4-24H2,1-3H3/t25-/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/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s3s23s24;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;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:;-19,4,0;-8,5,0;0,1,0;-18,4,0;0,2,0;-17,4,0;0,3,0;-16,4,0;0,4,0;-15,4,0;-1,4,0;-14,4,0;-2,4,0;-13,4,0;-3,4,0;-12,4,0;-4,4,0;-11,4,0;-5,4,0;-10,4,0;-6,4,0;-9,4,0;-7,4,0;-8,4,0;.5,0,0;0,-.5,0;-.5,0,0;-19,4.5,0;-19,3.5,0;-19.5,4,0;-7.5,5,0;-8.5,5,0;-8,5.5,0;-.5,1,0;.5,1,0;-18,3.5,0;-18,4.5,0;-.5,2,0;.5,2,0;-17,3.5,0;-17,4.5,0;-.5,3,0;.5,3,0;-16,3.5,0;-16,4.5,0;0,4.5,0;.5,4,0;-15,4.5,0;-15,3.5,0;-1,3.5,0;-1,4.5,0;-14,3.5,0;-14,4.5,0;-2,4.5,0;-2,3.5,0;-13,3.5,0;-13,4.5,0;-3,4.5,0;-3,3.5,0;-12,3.5,0;-12,4.5,0;-4,4.5,0;-4,3.5,0;-11,3.5,0;-11,4.5,0;-5,4.5,0;-5,3.5,0;-10,3.5,0;-10,4.5,0;-6,4.5,0;-6,3.5,0;-9,3.5,0;-9,4.5,0;-7,4.5,0;-7,3.5,0;-8,3.5,0;

Duplicates ChEBI187716_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187716_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187716_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187716_s0.sdf

Formula	C₂₅H₅₂
MW	352.69
InChIKey	GOVCFPPSXWBHGY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	76
Rotat_Bonds	21
Unbranched_Chain	12
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	13.76
logP	9.8544
PSA	0
MR	122.289
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.86913
PM7_Total_Energy_ev	-3775.86329
PM7_Electronic_Energy_ev	-37197.83018
PM7_Dipole_Debye	0.04279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.684
PM7_LUMO_Energy_ev	3.855
PM7_COSMO_Area_square_ang	459.9
PM7_COSMO_Volue_cubic_ang	576.46
PM7_Electron_Affinity_ev	-3.855
PM7_Ionization_Energy_ev	10.684
PM7_Energy_Gap_ev	14.539
PM7_Global_Hardness_ev	7.2695
PM7_Global_Softness_ev	0.13756104271270375
PM7_Chemical_Potential_ev	-3.4145
PM7_Electronigativity_ev	3.4145
PM7_Back_Donation_Energy_ev	-1.817375
PM7_Electrophilicity_ev	0.8018990473897792
OPENEYE_Name	(12~{R})-12-methyltetracosane
SMILES	CCCCCCCCCCCCC(C)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC[C@@H](CCCCCCCCCCC)C
InChI	1/C25H52/c1-4-6-8-10-12-14-16-18-20-22-24-25(3)23-21-19-17-15-13-11-9-7-5-2/h25H,4-24H2,1-3H3
InChI_3D	1S/C25H52/c1-4-6-8-10-12-14-16-18-20-22-24-25(3)23-21-19-17-15-13-11-9-7-5-2/h25H,4-24H2,1-3H3/t25-/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/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s3s23s24;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;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:;-19,4,0;-8,5,0;0,1,0;-18,4,0;0,2,0;-17,4,0;0,3,0;-16,4,0;0,4,0;-15,4,0;-1,4,0;-14,4,0;-2,4,0;-13,4,0;-3,4,0;-12,4,0;-4,4,0;-11,4,0;-5,4,0;-10,4,0;-6,4,0;-9,4,0;-7,4,0;-8,4,0;.5,0,0;0,-.5,0;-.5,0,0;-19,4.5,0;-19,3.5,0;-19.5,4,0;-7.5,5,0;-8.5,5,0;-8,5.5,0;-.5,1,0;.5,1,0;-18,3.5,0;-18,4.5,0;-.5,2,0;.5,2,0;-17,3.5,0;-17,4.5,0;-.5,3,0;.5,3,0;-16,3.5,0;-16,4.5,0;0,4.5,0;.5,4,0;-15,4.5,0;-15,3.5,0;-1,3.5,0;-1,4.5,0;-14,3.5,0;-14,4.5,0;-2,4.5,0;-2,3.5,0;-13,3.5,0;-13,4.5,0;-3,4.5,0;-3,3.5,0;-12,3.5,0;-12,4.5,0;-4,4.5,0;-4,3.5,0;-11,3.5,0;-11,4.5,0;-5,4.5,0;-5,3.5,0;-10,3.5,0;-10,4.5,0;-6,4.5,0;-6,3.5,0;-9,3.5,0;-9,4.5,0;-7,4.5,0;-7,3.5,0;-8,3.5,0;
Duplicates	ChEBI187716_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187716_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187716_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187716_s0.sdf