CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48417 (13980)

Formula C₁₅H₂₆

MW 206.37

InChIKey HMRWHLXCRJQBMQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

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 6.38

logP 4.639

PSA 0

MR 67.097

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.53162

PM7_Total_Energy_ev -2194.45387

PM7_Electronic_Energy_ev -17938.55957

PM7_Dipole_Debye 0.10818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.112

PM7_LUMO_Energy_ev 3.675

PM7_COSMO_Area_square_ang 238.95

PM7_COSMO_Volue_cubic_ang 295.52

PM7_Electron_Affinity_ev -3.675

PM7_Ionization_Energy_ev 10.112

PM7_Energy_Gap_ev 13.787

PM7_Global_Hardness_ev 6.8935

PM7_Global_Softness_ev 0.14506419090447523

PM7_Chemical_Potential_ev -3.2185

PM7_Electronigativity_ev 3.2185

PM7_Back_Donation_Energy_ev -1.723375

PM7_Electrophilicity_ev 0.7513412816421267

OPENEYE_Name (3~{S},6~{S},9~{R})-2,2,8,8-tetramethyl-octahydro-1~{H}-2,4~{a}-methanonapthalene

SMILES C1CC2C3(CCC(C3)C2(C)C)C(C1)(C)C

Canonical_SMILES CC1(C)[C@H]2CC[C@@]3([C@@H]1CCCC3(C)C)C2

InChI 1/C15H26/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h11-12H,5-10H2,1-4H3

InChI_3D 1S/C15H26/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h11-12H,5-10H2,1-4H3/t11-,12+,15-/m0/s1

AuxInfo 1/0/N:12,13,14,15,1,2,3,5,4,6,7,8,10,11,9/E:(1,2)(3,4)/rA:41cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;;s3s6;s2;s4s6s8;s5s9;s7s8;s10;s10;s11;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;-.0131,1.0343,0;2.6387,2.5872,0;2.6387,1.5627,0;.9044,-.5037,0;2.1886,2.0647,0;1.7545,3.1047,0;.8703,1.5627,0;1.7748,1.0591,0;1.7956,.0269,0;.8703,2.5872,0;3.5133,.3616,0;2.4198,-1.608,0;-.8525,2.2799,0;.5246,3.5255,0;-.1642,-.4723,0;-.4935,.0801,0;-.5043,.9408,0;-.1909,1.5016,0;2.8116,3.0564,0;3.1309,2.4994,0;3.131,1.6502,0;2.811,1.0933,0;1.2312,-.8822,0;.5887,-.8914,0;2.5845,2.3701,0;2.586,1.7613,0;1.7545,3.6047,0;.4354,1.8093,0;3.4177,.8524,0;3.6089,-.1292,0;4.0041,.4572,0;2.8869,-1.4296,0;2.5982,-2.0751,0;1.9527,-1.7863,0;-.7647,1.7877,0;-.9403,2.7721,0;-1.3447,2.1921,0;.0554,3.3527,0;.9937,3.6984,0;.3517,3.9947,0;

Duplicates ChEBI48417

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48417.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48417.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48417.sdf

Formula	C₁₅H₂₆
MW	206.37
InChIKey	HMRWHLXCRJQBMQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
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	6.38
logP	4.639
PSA	0
MR	67.097
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.53162
PM7_Total_Energy_ev	-2194.45387
PM7_Electronic_Energy_ev	-17938.55957
PM7_Dipole_Debye	0.10818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.112
PM7_LUMO_Energy_ev	3.675
PM7_COSMO_Area_square_ang	238.95
PM7_COSMO_Volue_cubic_ang	295.52
PM7_Electron_Affinity_ev	-3.675
PM7_Ionization_Energy_ev	10.112
PM7_Energy_Gap_ev	13.787
PM7_Global_Hardness_ev	6.8935
PM7_Global_Softness_ev	0.14506419090447523
PM7_Chemical_Potential_ev	-3.2185
PM7_Electronigativity_ev	3.2185
PM7_Back_Donation_Energy_ev	-1.723375
PM7_Electrophilicity_ev	0.7513412816421267
OPENEYE_Name	(3~{S},6~{S},9~{R})-2,2,8,8-tetramethyl-octahydro-1~{H}-2,4~{a}-methanonapthalene
SMILES	C1CC2C3(CCC(C3)C2(C)C)C(C1)(C)C
Canonical_SMILES	CC1(C)[C@H]2CC[C@@]3([C@@H]1CCCC3(C)C)C2
InChI	1/C15H26/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h11-12H,5-10H2,1-4H3
InChI_3D	1S/C15H26/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h11-12H,5-10H2,1-4H3/t11-,12+,15-/m0/s1
AuxInfo	1/0/N:12,13,14,15,1,2,3,5,4,6,7,8,10,11,9/E:(1,2)(3,4)/rA:41cCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;;s3s6;s2;s4s6s8;s5s9;s7s8;s10;s10;s11;s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;-.0131,1.0343,0;2.6387,2.5872,0;2.6387,1.5627,0;.9044,-.5037,0;2.1886,2.0647,0;1.7545,3.1047,0;.8703,1.5627,0;1.7748,1.0591,0;1.7956,.0269,0;.8703,2.5872,0;3.5133,.3616,0;2.4198,-1.608,0;-.8525,2.2799,0;.5246,3.5255,0;-.1642,-.4723,0;-.4935,.0801,0;-.5043,.9408,0;-.1909,1.5016,0;2.8116,3.0564,0;3.1309,2.4994,0;3.131,1.6502,0;2.811,1.0933,0;1.2312,-.8822,0;.5887,-.8914,0;2.5845,2.3701,0;2.586,1.7613,0;1.7545,3.6047,0;.4354,1.8093,0;3.4177,.8524,0;3.6089,-.1292,0;4.0041,.4572,0;2.8869,-1.4296,0;2.5982,-2.0751,0;1.9527,-1.7863,0;-.7647,1.7877,0;-.9403,2.7721,0;-1.3447,2.1921,0;.0554,3.3527,0;.9937,3.6984,0;.3517,3.9947,0;
Duplicates	ChEBI48417
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48417.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48417.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48417.sdf