CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28359 (8175)

Formula C₁₀H₁₆

MW 136.24

InChIKey WTARULDDTDQWMU-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 3.36

logP 2.9987

PSA 0

MR 45.222

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.5157

PM7_Total_Energy_ev -1443.55554

PM7_Electronic_Energy_ev -8876.88518

PM7_Dipole_Debye 0.91841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.489

PM7_LUMO_Energy_ev 1.224

PM7_COSMO_Area_square_ang 184.33

PM7_COSMO_Volue_cubic_ang 200.46

PM7_Electron_Affinity_ev -1.224

PM7_Ionization_Energy_ev 9.489

PM7_Energy_Gap_ev 10.713

PM7_Global_Hardness_ev 5.3565

PM7_Global_Softness_ev 0.18668906935498927

PM7_Chemical_Potential_ev -4.1325

PM7_Electronigativity_ev 4.1325

PM7_Back_Donation_Energy_ev -1.339125

PM7_Electrophilicity_ev 1.5940965415849901

OPENEYE_Name (1~{S},5~{S})-6,6-dimethyl-2-methylene-norpinane

SMILES C1(=C)CCC2CC1C2(C)C

Canonical_SMILES C=C1CC[C@H]2C[C@@H]1C2(C)C

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

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

AuxInfo 1/0/N:2,9,10,3,4,5,1,7,6,8/E:(2,3)/rA:26cCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s1s5;s4s5;s6s7;s8;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;/rC:-.5015,-.8686,0;.3735,-2.3841,0;;-.5015,.874,0;-2.017,0,0;-1.5099,-.8686,0;-1.5099,.874,0;-1.0108,.0075,0;.3284,1.134,0;.3337,-1.1127,0;.8735,-2.3842,0;.1235,-2.8172,0;.3836,.3207,0;.3827,-.3217,0;-.5879,1.3665,0;-.0314,1.0442,0;-2.3992,-.3224,0;-2.4001,.3213,0;-1.7589,-1.3022,0;-1.7594,1.3073,0;.6502,.7514,0;.0065,1.5167,0;.711,1.4559,0;.6538,-.7285,0;.0137,-1.4968,0;.7179,-1.4327,0;

Duplicates ChEBI28359;ChEBI50025;ChEBI50026

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28359.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28359.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28359.sdf

Formula	C₁₀H₁₆
MW	136.24
InChIKey	WTARULDDTDQWMU-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	3.36
logP	2.9987
PSA	0
MR	45.222
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.5157
PM7_Total_Energy_ev	-1443.55554
PM7_Electronic_Energy_ev	-8876.88518
PM7_Dipole_Debye	0.91841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.489
PM7_LUMO_Energy_ev	1.224
PM7_COSMO_Area_square_ang	184.33
PM7_COSMO_Volue_cubic_ang	200.46
PM7_Electron_Affinity_ev	-1.224
PM7_Ionization_Energy_ev	9.489
PM7_Energy_Gap_ev	10.713
PM7_Global_Hardness_ev	5.3565
PM7_Global_Softness_ev	0.18668906935498927
PM7_Chemical_Potential_ev	-4.1325
PM7_Electronigativity_ev	4.1325
PM7_Back_Donation_Energy_ev	-1.339125
PM7_Electrophilicity_ev	1.5940965415849901
OPENEYE_Name	(1~{S},5~{S})-6,6-dimethyl-2-methylene-norpinane
SMILES	C1(=C)CCC2CC1C2(C)C
Canonical_SMILES	C=C1CC[C@H]2C[C@@H]1C2(C)C
InChI	1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
InChI_3D	1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1
AuxInfo	1/0/N:2,9,10,3,4,5,1,7,6,8/E:(2,3)/rA:26cCCCCCCCCCCHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s1s5;s4s5;s6s7;s8;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;/rC:-.5015,-.8686,0;.3735,-2.3841,0;;-.5015,.874,0;-2.017,0,0;-1.5099,-.8686,0;-1.5099,.874,0;-1.0108,.0075,0;.3284,1.134,0;.3337,-1.1127,0;.8735,-2.3842,0;.1235,-2.8172,0;.3836,.3207,0;.3827,-.3217,0;-.5879,1.3665,0;-.0314,1.0442,0;-2.3992,-.3224,0;-2.4001,.3213,0;-1.7589,-1.3022,0;-1.7594,1.3073,0;.6502,.7514,0;.0065,1.5167,0;.711,1.4559,0;.6538,-.7285,0;.0137,-1.4968,0;.7179,-1.4327,0;
Duplicates	ChEBI28359;ChEBI50025;ChEBI50026
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28359.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28359.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28359.sdf