CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01506_p7 (1709)

Formula C₁₂H₁₈N

MW 176.28

InChIKey RGZGRPPQZUQUCR-NMEKOBJZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 1

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 3.27

logP 2.0879

PSA 27.64

MR 57.1771

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.51417

PM7_Total_Energy_ev -1897.0603

PM7_Electronic_Energy_ev -12609.12087

PM7_Dipole_Debye 6.14632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.308

PM7_LUMO_Energy_ev -3.838

PM7_COSMO_Area_square_ang 218.43

PM7_COSMO_Volue_cubic_ang 241.13

PM7_Electron_Affinity_ev 3.838

PM7_Ionization_Energy_ev 13.308

PM7_Energy_Gap_ev 9.47

PM7_Global_Hardness_ev 4.735

PM7_Global_Softness_ev 0.21119324181626187

PM7_Chemical_Potential_ev -8.573

PM7_Electronigativity_ev 8.573

PM7_Back_Donation_Energy_ev -1.18375

PM7_Electrophilicity_ev 7.76096399155227

OPENEYE_Name (1-phenylcyclohexyl)ammonium

SMILES c1ccc(cc1)C2(CCCCC2)[NH3+]

Canonical_SMILES [NH3+]C1(CCCCC1)c1ccccc1

InChI 1/C12H17N/c13-12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10,13H2/p+1/fC12H18N/h13H/q+1

InChI_3D 1S/C12H17N/c13-12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10,13H2/p+1

AuxInfo 1/1/N:1,7,2,3,8,9,4,5,10,11,6,12,13/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:31nCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s6s10s11;s12;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.2953,5.2979,0;-1.6382,4.3585,0;-.3113,5.4764,0;-.9906,3.5898,0;.3363,4.7076,0;0,3.7604,0;1.7246,3.4633,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2968,5.7979,0;-1.7878,5.3842,0;-2.0712,4.6085,0;-1.9592,3.9752,0;.121,5.7276,0;-.4841,5.9455,0;-1.4236,3.3398,0;-.8205,3.1196,0;.7708,4.4602,0;.6562,5.0919,0;1.6397,2.9706,0;2.2173,3.3784,0;1.8095,3.956,0;

Duplicates DB01506_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01506_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01506_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01506_p7.sdf

Formula	C₁₂H₁₈N
MW	176.28
InChIKey	RGZGRPPQZUQUCR-NMEKOBJZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	1
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	3.27
logP	2.0879
PSA	27.64
MR	57.1771
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.51417
PM7_Total_Energy_ev	-1897.0603
PM7_Electronic_Energy_ev	-12609.12087
PM7_Dipole_Debye	6.14632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.308
PM7_LUMO_Energy_ev	-3.838
PM7_COSMO_Area_square_ang	218.43
PM7_COSMO_Volue_cubic_ang	241.13
PM7_Electron_Affinity_ev	3.838
PM7_Ionization_Energy_ev	13.308
PM7_Energy_Gap_ev	9.47
PM7_Global_Hardness_ev	4.735
PM7_Global_Softness_ev	0.21119324181626187
PM7_Chemical_Potential_ev	-8.573
PM7_Electronigativity_ev	8.573
PM7_Back_Donation_Energy_ev	-1.18375
PM7_Electrophilicity_ev	7.76096399155227
OPENEYE_Name	(1-phenylcyclohexyl)ammonium
SMILES	c1ccc(cc1)C2(CCCCC2)[NH3+]
Canonical_SMILES	[NH3+]C1(CCCCC1)c1ccccc1
InChI	1/C12H17N/c13-12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10,13H2/p+1/fC12H18N/h13H/q+1
InChI_3D	1S/C12H17N/c13-12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10,13H2/p+1
AuxInfo	1/1/N:1,7,2,3,8,9,4,5,10,11,6,12,13/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:31nCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s6s10s11;s12;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.2953,5.2979,0;-1.6382,4.3585,0;-.3113,5.4764,0;-.9906,3.5898,0;.3363,4.7076,0;0,3.7604,0;1.7246,3.4633,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2968,5.7979,0;-1.7878,5.3842,0;-2.0712,4.6085,0;-1.9592,3.9752,0;.121,5.7276,0;-.4841,5.9455,0;-1.4236,3.3398,0;-.8205,3.1196,0;.7708,4.4602,0;.6562,5.0919,0;1.6397,2.9706,0;2.2173,3.3784,0;1.8095,3.956,0;
Duplicates	DB01506_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01506_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01506_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01506_p7.sdf