CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01506_p0 (1708)

Formula C₁₂H₁₇N

MW 175.27

InChIKey RGZGRPPQZUQUCR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 1

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 3.27

logP 3.505

PSA 26.02

MR 55.9194

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.17324

PM7_Total_Energy_ev -1889.78627

PM7_Electronic_Energy_ev -12300.30237

PM7_Dipole_Debye 2.00341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.432

PM7_LUMO_Energy_ev 0.296

PM7_COSMO_Area_square_ang 216.48

PM7_COSMO_Volue_cubic_ang 237.55

PM7_Electron_Affinity_ev -0.296

PM7_Ionization_Energy_ev 9.432

PM7_Energy_Gap_ev 9.728

PM7_Global_Hardness_ev 4.864

PM7_Global_Softness_ev 0.20559210526315788

PM7_Chemical_Potential_ev -4.568

PM7_Electronigativity_ev 4.568

PM7_Back_Donation_Energy_ev -1.216

PM7_Electrophilicity_ev 2.1450065789473682

OPENEYE_Name 1-phenylcyclohexanamine

SMILES c1ccc(cc1)C2(CCCCC2)N

Canonical_SMILES NC1(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

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

AuxInfo 1/0/N:1,7,2,3,8,9,4,5,10,11,6,12,13/E:(3,4)(5,6)(7,8)(9,10)/rA:30nCCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/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;/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;-2.0445,3.8476,0;-1.8975,2.9941,0;

Duplicates DB01506_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01506_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01506_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01506_p0.sdf

Formula	C₁₂H₁₇N
MW	175.27
InChIKey	RGZGRPPQZUQUCR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	1
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	3.27
logP	3.505
PSA	26.02
MR	55.9194
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.17324
PM7_Total_Energy_ev	-1889.78627
PM7_Electronic_Energy_ev	-12300.30237
PM7_Dipole_Debye	2.00341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.432
PM7_LUMO_Energy_ev	0.296
PM7_COSMO_Area_square_ang	216.48
PM7_COSMO_Volue_cubic_ang	237.55
PM7_Electron_Affinity_ev	-0.296
PM7_Ionization_Energy_ev	9.432
PM7_Energy_Gap_ev	9.728
PM7_Global_Hardness_ev	4.864
PM7_Global_Softness_ev	0.20559210526315788
PM7_Chemical_Potential_ev	-4.568
PM7_Electronigativity_ev	4.568
PM7_Back_Donation_Energy_ev	-1.216
PM7_Electrophilicity_ev	2.1450065789473682
OPENEYE_Name	1-phenylcyclohexanamine
SMILES	c1ccc(cc1)C2(CCCCC2)N
Canonical_SMILES	NC1(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
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
AuxInfo	1/0/N:1,7,2,3,8,9,4,5,10,11,6,12,13/E:(3,4)(5,6)(7,8)(9,10)/rA:30nCCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/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;/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;-2.0445,3.8476,0;-1.8975,2.9941,0;
Duplicates	DB01506_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01506_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01506_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01506_p0.sdf