CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183291 (98114)

Formula C₁₇H₃₄

MW 238.46

InChIKey XQQVOBPJWHQXEN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 11

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 1

XLogP3 0

XLogP 8.98

logP 6.4876

PSA 0

MR 81.719

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.15205

PM7_Total_Energy_ev -2549.23927

PM7_Electronic_Energy_ev -18660.11432

PM7_Dipole_Debye 0.07288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.609

PM7_LUMO_Energy_ev 3.785

PM7_COSMO_Area_square_ang 349.21

PM7_COSMO_Volue_cubic_ang 368.28

PM7_Electron_Affinity_ev -3.785

PM7_Ionization_Energy_ev 10.609

PM7_Energy_Gap_ev 14.394

PM7_Global_Hardness_ev 7.197

PM7_Global_Softness_ev 0.1389467833819647

PM7_Chemical_Potential_ev -3.412

PM7_Electronigativity_ev 3.412

PM7_Back_Donation_Energy_ev -1.79925

PM7_Electrophilicity_ev 0.8087914408781437

OPENEYE_Name undecylcyclohexane

SMILES C1CCC(CC1)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC1CCCCC1

InChI 1/C17H34/c1-2-3-4-5-6-7-8-9-11-14-17-15-12-10-13-16-17/h17H,2-16H2,1H3

InChI_3D 1S/C17H34/c1-2-3-4-5-6-7-8-9-11-14-17-15-12-10-13-16-17/h17H,2-16H2,1H3

AuxInfo 1/0/N:7,9,11,13,15,17,16,14,12,1,10,2,3,8,4,5,6/E:(12,13)(15,16)/rA:51nCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-7.3282,7.6048,0;-.6443,2.7752,0;-6.5634,8.2491,0;-1.2886,3.54,0;-5.7986,8.8934,0;-1.9329,4.3047,0;-5.1543,8.1286,0;-2.5772,5.0695,0;-4.5101,7.3638,0;-3.2215,5.8343,0;-3.8658,6.5991,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-7.6503,7.9872,0;-7.0061,7.2224,0;-7.7106,7.2827,0;-.2619,3.0973,0;-1.0267,2.453,0;-6.2413,7.8667,0;-6.8856,8.6315,0;-.9062,3.8621,0;-1.671,3.2178,0;-6.1208,9.2758,0;-5.4163,9.2156,0;-1.5505,4.6269,0;-2.3153,3.9826,0;-5.5367,7.8065,0;-4.772,8.4508,0;-2.1948,5.3917,0;-2.9596,4.7474,0;-4.8924,7.0417,0;-4.1277,7.686,0;-2.8391,6.1564,0;-3.6039,5.5121,0;-4.2481,6.2769,0;-3.4834,6.9212,0;

Duplicates ChEBI183291

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183291.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183291.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183291.sdf

Formula	C₁₇H₃₄
MW	238.46
InChIKey	XQQVOBPJWHQXEN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	11
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	1
XLogP3	0
XLogP	8.98
logP	6.4876
PSA	0
MR	81.719
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.15205
PM7_Total_Energy_ev	-2549.23927
PM7_Electronic_Energy_ev	-18660.11432
PM7_Dipole_Debye	0.07288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.609
PM7_LUMO_Energy_ev	3.785
PM7_COSMO_Area_square_ang	349.21
PM7_COSMO_Volue_cubic_ang	368.28
PM7_Electron_Affinity_ev	-3.785
PM7_Ionization_Energy_ev	10.609
PM7_Energy_Gap_ev	14.394
PM7_Global_Hardness_ev	7.197
PM7_Global_Softness_ev	0.1389467833819647
PM7_Chemical_Potential_ev	-3.412
PM7_Electronigativity_ev	3.412
PM7_Back_Donation_Energy_ev	-1.79925
PM7_Electrophilicity_ev	0.8087914408781437
OPENEYE_Name	undecylcyclohexane
SMILES	C1CCC(CC1)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC1CCCCC1
InChI	1/C17H34/c1-2-3-4-5-6-7-8-9-11-14-17-15-12-10-13-16-17/h17H,2-16H2,1H3
InChI_3D	1S/C17H34/c1-2-3-4-5-6-7-8-9-11-14-17-15-12-10-13-16-17/h17H,2-16H2,1H3
AuxInfo	1/0/N:7,9,11,13,15,17,16,14,12,1,10,2,3,8,4,5,6/E:(12,13)(15,16)/rA:51nCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-7.3282,7.6048,0;-.6443,2.7752,0;-6.5634,8.2491,0;-1.2886,3.54,0;-5.7986,8.8934,0;-1.9329,4.3047,0;-5.1543,8.1286,0;-2.5772,5.0695,0;-4.5101,7.3638,0;-3.2215,5.8343,0;-3.8658,6.5991,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-7.6503,7.9872,0;-7.0061,7.2224,0;-7.7106,7.2827,0;-.2619,3.0973,0;-1.0267,2.453,0;-6.2413,7.8667,0;-6.8856,8.6315,0;-.9062,3.8621,0;-1.671,3.2178,0;-6.1208,9.2758,0;-5.4163,9.2156,0;-1.5505,4.6269,0;-2.3153,3.9826,0;-5.5367,7.8065,0;-4.772,8.4508,0;-2.1948,5.3917,0;-2.9596,4.7474,0;-4.8924,7.0417,0;-4.1277,7.686,0;-2.8391,6.1564,0;-3.6039,5.5121,0;-4.2481,6.2769,0;-3.4834,6.9212,0;
Duplicates	ChEBI183291
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183291.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183291.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183291.sdf