CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39004 (12590)

Formula C₁₁H₁₈

MW 150.26

InChIKey UZUCFTVAWGRMTQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 11

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 0

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 0

XLogP3 0

XLogP 4.28

logP 3.2227

PSA 0

MR 48.389

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.7083

PM7_Total_Energy_ev -1595.42856

PM7_Electronic_Energy_ev -10815.15984

PM7_Dipole_Debye 0.12548

PM7_Point_Group C3v

PM7_HOMO_Energy_ev -10.169

PM7_LUMO_Energy_ev 3.878

PM7_COSMO_Area_square_ang 183.26

PM7_COSMO_Volue_cubic_ang 206.42

PM7_Electron_Affinity_ev -3.878

PM7_Ionization_Energy_ev 10.169

PM7_Energy_Gap_ev 14.047

PM7_Global_Hardness_ev 7.0235

PM7_Global_Softness_ev 0.14237915569160675

PM7_Chemical_Potential_ev -3.1455

PM7_Electronigativity_ev 3.1455

PM7_Back_Donation_Energy_ev -1.755875

PM7_Electrophilicity_ev 0.7043618032320068

OPENEYE_Name 1-methyladamantane

SMILES C1C2CC3CC1CC(C2)(C3)C

Canonical_SMILES C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3

InChI 1/C11H18/c1-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3

InChI_3D 1S/C11H18/c1-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3/t8-,9+,10-,11+

AuxInfo 1/0/N:11,1,2,3,4,5,6,7,8,9,10/E:(2,3,4)(5,6,7)(8,9,10)/rA:29nCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s4;s1s3s5;s2s3s6;s4s5s6;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s11;s11;s11;/rC:;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;1.8206,3.2925,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;1.3208,3.3055,0;2.3204,3.2795,0;1.8336,3.7923,0;

Duplicates ChEBI39004

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39004.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39004.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39004.sdf

Formula	C₁₁H₁₈
MW	150.26
InChIKey	UZUCFTVAWGRMTQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	11
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	0
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	0
XLogP3	0
XLogP	4.28
logP	3.2227
PSA	0
MR	48.389
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.7083
PM7_Total_Energy_ev	-1595.42856
PM7_Electronic_Energy_ev	-10815.15984
PM7_Dipole_Debye	0.12548
PM7_Point_Group	C3v
PM7_HOMO_Energy_ev	-10.169
PM7_LUMO_Energy_ev	3.878
PM7_COSMO_Area_square_ang	183.26
PM7_COSMO_Volue_cubic_ang	206.42
PM7_Electron_Affinity_ev	-3.878
PM7_Ionization_Energy_ev	10.169
PM7_Energy_Gap_ev	14.047
PM7_Global_Hardness_ev	7.0235
PM7_Global_Softness_ev	0.14237915569160675
PM7_Chemical_Potential_ev	-3.1455
PM7_Electronigativity_ev	3.1455
PM7_Back_Donation_Energy_ev	-1.755875
PM7_Electrophilicity_ev	0.7043618032320068
OPENEYE_Name	1-methyladamantane
SMILES	C1C2CC3CC1CC(C2)(C3)C
Canonical_SMILES	C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI	1/C11H18/c1-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3
InChI_3D	1S/C11H18/c1-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3/t8-,9+,10-,11+
AuxInfo	1/0/N:11,1,2,3,4,5,6,7,8,9,10/E:(2,3,4)(5,6,7)(8,9,10)/rA:29nCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s4;s1s3s5;s2s3s6;s4s5s6;s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s11;s11;s11;/rC:;2.0572,-.0972,0;1.787,.5617,0;1.0593,1.4236,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;1.8206,3.2925,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;2.0566,.1406,0;1.4746,.1713,0;.5804,1.2798,0;.7852,1.8418,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;1.0366,-.202,0;.3817,1.0858,0;3.2465,.6403,0;1.3208,3.3055,0;2.3204,3.2795,0;1.8336,3.7923,0;
Duplicates	ChEBI39004
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39004.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39004.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39004.sdf