CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02409_p0 (2679)

Formula C₉H₁₇N

MW 139.24

InChIKey OLTRGBMOWPXXIG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 2.1133

PSA 12.03

MR 47.6437

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.29828

PM7_Total_Energy_ev -1521.3065

PM7_Electronic_Energy_ev -9685.5371

PM7_Dipole_Debye 1.74955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.856

PM7_LUMO_Energy_ev 3.099

PM7_COSMO_Area_square_ang 178.32

PM7_COSMO_Volue_cubic_ang 198.45

PM7_Electron_Affinity_ev -3.099

PM7_Ionization_Energy_ev 8.856

PM7_Energy_Gap_ev 11.955

PM7_Global_Hardness_ev 5.9775

PM7_Global_Softness_ev 0.1672940192388122

PM7_Chemical_Potential_ev -2.8785

PM7_Electronigativity_ev 2.8785

PM7_Back_Donation_Energy_ev -1.494375

PM7_Electrophilicity_ev 0.693079234629862

OPENEYE_Name (1~{R},4~{S})-1,7,7-trimethyl-2-azabicyclo[2.2.1]heptane

SMILES C1CC2(C(C1CN2)(C)C)C

Canonical_SMILES CC1(C)[C@@H]2CC[C@@]1(C)NC2

InChI 1/C9H17N/c1-8(2)7-4-5-9(8,3)10-6-7/h7,10H,4-6H2,1-3H3

InChI_3D 1S/C9H17N/c1-8(2)7-4-5-9(8,3)10-6-7/h7,10H,4-6H2,1-3H3/t7-,9-/m1/s1

AuxInfo 1/0/N:7,8,9,1,2,3,4,5,6,10/E:(1,2)/rA:27cCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s4;s2s5;s5;s5;s6;s3s6;s1;s1;s2;s2;s3;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;0,1.018,0;1.7572,0,0;.8934,-.5038,0;1.3099,.4988,0;.8786,1.5322,0;2.6967,1.5661,0;2.6985,-.5662,0;.8786,2.5322,0;1.7572,1.018,0;-.1678,-.471,0;-.4927,.0852,0;-.4922,.9302,0;-.1729,1.4872,0;2.2495,.0875,0;1.9296,-.4693,0;.897,-1.0038,0;2.3918,1.9624,0;3.0017,1.1699,0;3.093,1.8711,0;3.0028,-.1695,0;2.3942,-.963,0;3.0952,-.8705,0;.3786,2.5322,0;1.3786,2.5322,0;.8786,3.0322,0;2.1909,1.2667,0;

Duplicates DB02409_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02409_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02409_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02409_p0.sdf

Formula	C₉H₁₇N
MW	139.24
InChIKey	OLTRGBMOWPXXIG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	2.1133
PSA	12.03
MR	47.6437
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.29828
PM7_Total_Energy_ev	-1521.3065
PM7_Electronic_Energy_ev	-9685.5371
PM7_Dipole_Debye	1.74955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.856
PM7_LUMO_Energy_ev	3.099
PM7_COSMO_Area_square_ang	178.32
PM7_COSMO_Volue_cubic_ang	198.45
PM7_Electron_Affinity_ev	-3.099
PM7_Ionization_Energy_ev	8.856
PM7_Energy_Gap_ev	11.955
PM7_Global_Hardness_ev	5.9775
PM7_Global_Softness_ev	0.1672940192388122
PM7_Chemical_Potential_ev	-2.8785
PM7_Electronigativity_ev	2.8785
PM7_Back_Donation_Energy_ev	-1.494375
PM7_Electrophilicity_ev	0.693079234629862
OPENEYE_Name	(1~{R},4~{S})-1,7,7-trimethyl-2-azabicyclo[2.2.1]heptane
SMILES	C1CC2(C(C1CN2)(C)C)C
Canonical_SMILES	CC1(C)[C@@H]2CC[C@@]1(C)NC2
InChI	1/C9H17N/c1-8(2)7-4-5-9(8,3)10-6-7/h7,10H,4-6H2,1-3H3
InChI_3D	1S/C9H17N/c1-8(2)7-4-5-9(8,3)10-6-7/h7,10H,4-6H2,1-3H3/t7-,9-/m1/s1
AuxInfo	1/0/N:7,8,9,1,2,3,4,5,6,10/E:(1,2)/rA:27cCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:s1;;s1s3;s4;s2s5;s5;s5;s6;s3s6;s1;s1;s2;s2;s3;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;/rC:;0,1.018,0;1.7572,0,0;.8934,-.5038,0;1.3099,.4988,0;.8786,1.5322,0;2.6967,1.5661,0;2.6985,-.5662,0;.8786,2.5322,0;1.7572,1.018,0;-.1678,-.471,0;-.4927,.0852,0;-.4922,.9302,0;-.1729,1.4872,0;2.2495,.0875,0;1.9296,-.4693,0;.897,-1.0038,0;2.3918,1.9624,0;3.0017,1.1699,0;3.093,1.8711,0;3.0028,-.1695,0;2.3942,-.963,0;3.0952,-.8705,0;.3786,2.5322,0;1.3786,2.5322,0;.8786,3.0322,0;2.1909,1.2667,0;
Duplicates	DB02409_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02409_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02409_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02409_p0.sdf