CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04926_p0 (5273)

Formula C₁₁H₂₃N

MW 169.31

InChIKey OGZQTTHDGQBLBT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 3.6404

PSA 26.02

MR 55.1024

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.0229

PM7_Total_Energy_ev -1848.97704

PM7_Electronic_Energy_ev -13228.39998

PM7_Dipole_Debye 1.91622

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.2

PM7_LUMO_Energy_ev 3.649

PM7_COSMO_Area_square_ang 218.76

PM7_COSMO_Volue_cubic_ang 256.68

PM7_Electron_Affinity_ev -3.649

PM7_Ionization_Energy_ev 9.2

PM7_Energy_Gap_ev 12.849

PM7_Global_Hardness_ev 6.4245

PM7_Global_Softness_ev 0.1556541365086777

PM7_Chemical_Potential_ev -2.7755

PM7_Electronigativity_ev 2.7755

PM7_Back_Donation_Energy_ev -1.606125

PM7_Electrophilicity_ev 0.599533057047241

OPENEYE_Name 1,3,3,5,5-pentamethylcyclohexanamine

SMILES C1C(CC(CC1(C)C)(C)N)(C)C

Canonical_SMILES CC1(C)CC(C)(C)CC(C1)(C)N

InChI 1/C11H23N/c1-9(2)6-10(3,4)8-11(5,12)7-9/h6-8,12H2,1-5H3

InChI_3D 1S/C11H23N/c1-9(2)6-10(3,4)8-11(5,12)7-9/h6-8,12H2,1-5H3

AuxInfo 1/0/N:7,8,9,10,11,1,2,3,4,5,6,12/E:(1,2,3,4)(7,8)(9,10)/rA:35nCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s4;s5;s5;s6;s6;s1;s1;s2;s2;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.4629,-1.1481,0;-2.5912,.7997,0;2.5912,.7997,0;1.4629,-1.1481,0;-1.1275,3.3488,0;1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-1.933,-.978,0;-2.5049,1.2922,0;-2.6776,.3072,0;-3.0837,.8861,0;2.6776,.3072,0;3.0837,.8861,0;2.5049,1.2922,0;1.933,-.978,0;.9927,-1.3182,0;1.633,-1.6183,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.9574,3.8189,0;1.6197,3.261,0;

Duplicates DB04926_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04926_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04926_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04926_p0.sdf

Formula	C₁₁H₂₃N
MW	169.31
InChIKey	OGZQTTHDGQBLBT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	3.6404
PSA	26.02
MR	55.1024
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.0229
PM7_Total_Energy_ev	-1848.97704
PM7_Electronic_Energy_ev	-13228.39998
PM7_Dipole_Debye	1.91622
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.2
PM7_LUMO_Energy_ev	3.649
PM7_COSMO_Area_square_ang	218.76
PM7_COSMO_Volue_cubic_ang	256.68
PM7_Electron_Affinity_ev	-3.649
PM7_Ionization_Energy_ev	9.2
PM7_Energy_Gap_ev	12.849
PM7_Global_Hardness_ev	6.4245
PM7_Global_Softness_ev	0.1556541365086777
PM7_Chemical_Potential_ev	-2.7755
PM7_Electronigativity_ev	2.7755
PM7_Back_Donation_Energy_ev	-1.606125
PM7_Electrophilicity_ev	0.599533057047241
OPENEYE_Name	1,3,3,5,5-pentamethylcyclohexanamine
SMILES	C1C(CC(CC1(C)C)(C)N)(C)C
Canonical_SMILES	CC1(C)CC(C)(C)CC(C1)(C)N
InChI	1/C11H23N/c1-9(2)6-10(3,4)8-11(5,12)7-9/h6-8,12H2,1-5H3
InChI_3D	1S/C11H23N/c1-9(2)6-10(3,4)8-11(5,12)7-9/h6-8,12H2,1-5H3
AuxInfo	1/0/N:7,8,9,10,11,1,2,3,4,5,6,12/E:(1,2,3,4)(7,8)(9,10)/rA:35nCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s4;s5;s5;s6;s6;s1;s1;s2;s2;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.4629,-1.1481,0;-2.5912,.7997,0;2.5912,.7997,0;1.4629,-1.1481,0;-1.1275,3.3488,0;1.1275,3.3488,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-1.933,-.978,0;-2.5049,1.2922,0;-2.6776,.3072,0;-3.0837,.8861,0;2.6776,.3072,0;3.0837,.8861,0;2.5049,1.2922,0;1.933,-.978,0;.9927,-1.3182,0;1.633,-1.6183,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.9574,3.8189,0;1.6197,3.261,0;
Duplicates	DB04926_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04926_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04926_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04926_p0.sdf