CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04926_p7 (5274)

Formula C₁₁H₂₄N

MW 170.32

InChIKey OGZQTTHDGQBLBT-OWWKJPHCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 2.2233

PSA 27.64

MR 56.3601

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.77002

PM7_Total_Energy_ev -1856.36244

PM7_Electronic_Energy_ev -13540.36602

PM7_Dipole_Debye 7.83822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.329

PM7_LUMO_Energy_ev -3.168

PM7_COSMO_Area_square_ang 220.15

PM7_COSMO_Volue_cubic_ang 258.34

PM7_Electron_Affinity_ev 3.168

PM7_Ionization_Energy_ev 14.329

PM7_Energy_Gap_ev 11.161

PM7_Global_Hardness_ev 5.5805

PM7_Global_Softness_ev 0.17919541259743751

PM7_Chemical_Potential_ev -8.7485

PM7_Electronigativity_ev 8.7485

PM7_Back_Donation_Energy_ev -1.395125

PM7_Electrophilicity_ev 6.857472650300152

OPENEYE_Name (1,3,3,5,5-pentamethylcyclohexyl)ammonium

SMILES C1C(CC(CC1(C)C)(C)[NH3+])(C)C

Canonical_SMILES CC1(C)CC(C)(C)CC(C1)(C)[NH3+]

InChI 1/C11H23N/c1-9(2)6-10(3,4)8-11(5,12)7-9/h6-8,12H2,1-5H3/p+1/fC11H24N/h12H/q+1

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

AuxInfo 1/1/N:7,8,9,10,11,1,2,3,4,5,6,12/E:(1,2,3,4)(7,8)(9,10)/F:m/E:m/rA:36nCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHH/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;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;.7451,3.6709,0;1.4497,3.7312,0;1.5099,3.0266,0;

Duplicates DB04926_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04926_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04926_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04926_p7.sdf

Formula	C₁₁H₂₄N
MW	170.32
InChIKey	OGZQTTHDGQBLBT-OWWKJPHCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	2.2233
PSA	27.64
MR	56.3601
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.77002
PM7_Total_Energy_ev	-1856.36244
PM7_Electronic_Energy_ev	-13540.36602
PM7_Dipole_Debye	7.83822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.329
PM7_LUMO_Energy_ev	-3.168
PM7_COSMO_Area_square_ang	220.15
PM7_COSMO_Volue_cubic_ang	258.34
PM7_Electron_Affinity_ev	3.168
PM7_Ionization_Energy_ev	14.329
PM7_Energy_Gap_ev	11.161
PM7_Global_Hardness_ev	5.5805
PM7_Global_Softness_ev	0.17919541259743751
PM7_Chemical_Potential_ev	-8.7485
PM7_Electronigativity_ev	8.7485
PM7_Back_Donation_Energy_ev	-1.395125
PM7_Electrophilicity_ev	6.857472650300152
OPENEYE_Name	(1,3,3,5,5-pentamethylcyclohexyl)ammonium
SMILES	C1C(CC(CC1(C)C)(C)[NH3+])(C)C
Canonical_SMILES	CC1(C)CC(C)(C)CC(C1)(C)[NH3+]
InChI	1/C11H23N/c1-9(2)6-10(3,4)8-11(5,12)7-9/h6-8,12H2,1-5H3/p+1/fC11H24N/h12H/q+1
InChI_3D	1S/C11H23N/c1-9(2)6-10(3,4)8-11(5,12)7-9/h6-8,12H2,1-5H3/p+1
AuxInfo	1/1/N:7,8,9,10,11,1,2,3,4,5,6,12/E:(1,2,3,4)(7,8)(9,10)/F:m/E:m/rA:36nCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHHHH/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;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;.7451,3.6709,0;1.4497,3.7312,0;1.5099,3.0266,0;
Duplicates	DB04926_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04926_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04926_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04926_p7.sdf