CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36551 (11882)

Formula C₂₀H₃₆

MW 276.5

InChIKey XMHGFBLEMNQVKR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

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 8.75

logP 6.1572

PSA 0

MR 89.832

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.94616

PM7_Total_Energy_ev -2938.08954

PM7_Electronic_Energy_ev -28413.52666

PM7_Dipole_Debye 0.0722

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.378

PM7_LUMO_Energy_ev 1.641

PM7_COSMO_Area_square_ang 304.85

PM7_COSMO_Volue_cubic_ang 426.97

PM7_Electron_Affinity_ev -1.641

PM7_Ionization_Energy_ev 8.378

PM7_Energy_Gap_ev 10.019

PM7_Global_Hardness_ev 5.0095

PM7_Global_Softness_ev 0.19962072063080147

PM7_Chemical_Potential_ev -3.3685

PM7_Electronigativity_ev 3.3685

PM7_Back_Donation_Energy_ev -1.252375

PM7_Electrophilicity_ev 1.1325274228964965

OPENEYE_Name 1,2,3,4-tetra~{tert}-butyltricyclo[1.1.0.0^{2,4}]butane

SMILES C12(C3(C1(C23C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C

Canonical_SMILES CC([C@]12[C@@]3([C@]1([C@]23C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C

InChI 1/C20H36/c1-13(2,3)17-18(14(4,5)6)19(17,15(7,8)9)20(17,18)16(10,11)12/h1-12H3

InChI_3D 1S/C20H36/c1-13(2,3)17-18(14(4,5)6)19(17,15(7,8)9)20(17,18)16(10,11)12/h1-12H3/t17-,18+,19-,20+

AuxInfo 1/0/N:5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,1,2,3,4/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16)(17,18,19,20)/rA:56nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1s2s3;;;;;;;;;;;;;s1s5s6s7;s2s8s9s10;s3s11s12s13;s4s14s15s16;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;.8661,.5,0;1.7322,0,0;.8661,1.5,0;-2.0155,-.0089,0;-2.3816,-1.375,0;-1.0156,-1.741,0;-.1339,-.5,0;.8661,-1.5,0;1.8661,-.5,0;2.7478,-1.741,0;3.7477,-.0089,0;4.1138,-1.375,0;1.8661,2.5,0;-.1339,2.5,0;.8661,3.5,0;-1.5156,-.875,0;.8661,-.5,0;3.2478,-.875,0;.8661,2.5,0;-1.5825,.2411,0;-2.4486,-.2589,0;-2.2655,.4241,0;-2.6316,-.9419,0;-2.1316,-1.808,0;-2.8146,-1.6249,0;-1.4486,-1.991,0;-.5826,-1.491,0;-.7656,-2.174,0;-.1339,0,0;-.1339,-1,0;-.6339,-.5,0;1.3661,-1.5,0;.8661,-2,0;.3661,-1.5,0;1.8661,0,0;1.8661,-1,0;2.3661,-.5,0;2.3148,-1.491,0;2.4978,-2.174,0;3.1808,-1.991,0;4.1808,-.2589,0;3.9977,.4241,0;3.3147,.2411,0;3.8638,-1.808,0;4.3638,-.9419,0;4.5468,-1.6249,0;1.8661,2,0;1.8661,3,0;2.3661,2.5,0;-.1339,3,0;-.1339,2,0;-.6339,2.5,0;1.3661,3.5,0;.3661,3.5,0;.8661,4,0;

Duplicates ChEBI36551

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36551.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36551.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36551.sdf

Formula	C₂₀H₃₆
MW	276.5
InChIKey	XMHGFBLEMNQVKR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
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	8.75
logP	6.1572
PSA	0
MR	89.832
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.94616
PM7_Total_Energy_ev	-2938.08954
PM7_Electronic_Energy_ev	-28413.52666
PM7_Dipole_Debye	0.0722
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.378
PM7_LUMO_Energy_ev	1.641
PM7_COSMO_Area_square_ang	304.85
PM7_COSMO_Volue_cubic_ang	426.97
PM7_Electron_Affinity_ev	-1.641
PM7_Ionization_Energy_ev	8.378
PM7_Energy_Gap_ev	10.019
PM7_Global_Hardness_ev	5.0095
PM7_Global_Softness_ev	0.19962072063080147
PM7_Chemical_Potential_ev	-3.3685
PM7_Electronigativity_ev	3.3685
PM7_Back_Donation_Energy_ev	-1.252375
PM7_Electrophilicity_ev	1.1325274228964965
OPENEYE_Name	1,2,3,4-tetra~{tert}-butyltricyclo[1.1.0.0^{2,4}]butane
SMILES	C12(C3(C1(C23C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
Canonical_SMILES	CC([C@]12[C@@]3([C@]1([C@]23C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C
InChI	1/C20H36/c1-13(2,3)17-18(14(4,5)6)19(17,15(7,8)9)20(17,18)16(10,11)12/h1-12H3
InChI_3D	1S/C20H36/c1-13(2,3)17-18(14(4,5)6)19(17,15(7,8)9)20(17,18)16(10,11)12/h1-12H3/t17-,18+,19-,20+
AuxInfo	1/0/N:5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,1,2,3,4/E:(1,2,3,4,5,6,7,8,9,10,11,12)(13,14,15,16)(17,18,19,20)/rA:56nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1s2s3;;;;;;;;;;;;;s1s5s6s7;s2s8s9s10;s3s11s12s13;s4s14s15s16;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;.8661,.5,0;1.7322,0,0;.8661,1.5,0;-2.0155,-.0089,0;-2.3816,-1.375,0;-1.0156,-1.741,0;-.1339,-.5,0;.8661,-1.5,0;1.8661,-.5,0;2.7478,-1.741,0;3.7477,-.0089,0;4.1138,-1.375,0;1.8661,2.5,0;-.1339,2.5,0;.8661,3.5,0;-1.5156,-.875,0;.8661,-.5,0;3.2478,-.875,0;.8661,2.5,0;-1.5825,.2411,0;-2.4486,-.2589,0;-2.2655,.4241,0;-2.6316,-.9419,0;-2.1316,-1.808,0;-2.8146,-1.6249,0;-1.4486,-1.991,0;-.5826,-1.491,0;-.7656,-2.174,0;-.1339,0,0;-.1339,-1,0;-.6339,-.5,0;1.3661,-1.5,0;.8661,-2,0;.3661,-1.5,0;1.8661,0,0;1.8661,-1,0;2.3661,-.5,0;2.3148,-1.491,0;2.4978,-2.174,0;3.1808,-1.991,0;4.1808,-.2589,0;3.9977,.4241,0;3.3147,.2411,0;3.8638,-1.808,0;4.3638,-.9419,0;4.5468,-1.6249,0;1.8661,2,0;1.8661,3,0;2.3661,2.5,0;-.1339,3,0;-.1339,2,0;-.6339,2.5,0;1.3661,3.5,0;.3661,3.5,0;.8661,4,0;
Duplicates	ChEBI36551
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36551.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36551.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36551.sdf