CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20 (46)

Formula C₁₀H₁₆

MW 136.24

InChIKey CRPUJAZIXJMDBK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

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 0

XLogP3 0

XLogP 3.46

logP 2.9987

PSA 0

MR 45.222

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.74477

PM7_Total_Energy_ev -1444.11229

PM7_Electronic_Energy_ev -8984.11535

PM7_Dipole_Debye 0.77313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.668

PM7_LUMO_Energy_ev 1.275

PM7_COSMO_Area_square_ang 180.49

PM7_COSMO_Volue_cubic_ang 198.68

PM7_Electron_Affinity_ev -1.275

PM7_Ionization_Energy_ev 9.668

PM7_Energy_Gap_ev 10.943

PM7_Global_Hardness_ev 5.4715

PM7_Global_Softness_ev 0.18276523805172257

PM7_Chemical_Potential_ev -4.1965

PM7_Electronigativity_ev 4.1965

PM7_Back_Donation_Energy_ev -1.367875

PM7_Electrophilicity_ev 1.6093038700539157

OPENEYE_Name (1~{R},4~{S})-2,2-dimethyl-3-methylene-norbornane

SMILES C1(=C)C2CCC(C2)C1(C)C

Canonical_SMILES C=C1[C@H]2CC[C@@H](C1(C)C)C2

InChI 1/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3

InChI_3D 1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1

AuxInfo 1/0/N:2,9,10,3,4,5,1,6,7,8/E:(2,3)/rA:26cCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1s3s5;s4s5;s1s7;s8;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;/rC:1.7572,0,0;3.2747,-.8717,0;;0,1.018,0;1.3099,.4988,0;.8934,-.5038,0;.8786,1.5322,0;1.7572,1.018,0;2.3622,2.6601,0;3.48,.7107,0;3.7071,-.6207,0;3.2758,-1.3717,0;-.1678,-.471,0;-.4927,.0852,0;-.4922,.9302,0;-.1729,1.4872,0;1.7061,.8038,0;1.7066,.1945,0;.897,-1.0038,0;.8786,2.0322,0;2.8314,2.4872,0;1.893,2.833,0;2.5351,3.1293,0;3.5678,1.203,0;3.3922,.2185,0;3.9722,.6229,0;

Duplicates ChEBI20;ChEBI89;ChEBI3830

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI20.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI20.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI20.sdf

Formula	C₁₀H₁₆
MW	136.24
InChIKey	CRPUJAZIXJMDBK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
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	0
XLogP3	0
XLogP	3.46
logP	2.9987
PSA	0
MR	45.222
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.74477
PM7_Total_Energy_ev	-1444.11229
PM7_Electronic_Energy_ev	-8984.11535
PM7_Dipole_Debye	0.77313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.668
PM7_LUMO_Energy_ev	1.275
PM7_COSMO_Area_square_ang	180.49
PM7_COSMO_Volue_cubic_ang	198.68
PM7_Electron_Affinity_ev	-1.275
PM7_Ionization_Energy_ev	9.668
PM7_Energy_Gap_ev	10.943
PM7_Global_Hardness_ev	5.4715
PM7_Global_Softness_ev	0.18276523805172257
PM7_Chemical_Potential_ev	-4.1965
PM7_Electronigativity_ev	4.1965
PM7_Back_Donation_Energy_ev	-1.367875
PM7_Electrophilicity_ev	1.6093038700539157
OPENEYE_Name	(1~{R},4~{S})-2,2-dimethyl-3-methylene-norbornane
SMILES	C1(=C)C2CCC(C2)C1(C)C
Canonical_SMILES	C=C1[C@H]2CC[C@@H](C1(C)C)C2
InChI	1/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3
InChI_3D	1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1
AuxInfo	1/0/N:2,9,10,3,4,5,1,6,7,8/E:(2,3)/rA:26cCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;;s3;;s1s3s5;s4s5;s1s7;s8;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;/rC:1.7572,0,0;3.2747,-.8717,0;;0,1.018,0;1.3099,.4988,0;.8934,-.5038,0;.8786,1.5322,0;1.7572,1.018,0;2.3622,2.6601,0;3.48,.7107,0;3.7071,-.6207,0;3.2758,-1.3717,0;-.1678,-.471,0;-.4927,.0852,0;-.4922,.9302,0;-.1729,1.4872,0;1.7061,.8038,0;1.7066,.1945,0;.897,-1.0038,0;.8786,2.0322,0;2.8314,2.4872,0;1.893,2.833,0;2.5351,3.1293,0;3.5678,1.203,0;3.3922,.2185,0;3.9722,.6229,0;
Duplicates	ChEBI20;ChEBI89;ChEBI3830
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI20.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI20.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI20.sdf