CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02409_p7 (2680)

Formula C₉H₁₈N

MW 140.25

InChIKey OLTRGBMOWPXXIG-HHLQFLGMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 2.3275

PSA 16.61

MR 48.6064

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.80959

PM7_Total_Energy_ev -1528.72425

PM7_Electronic_Energy_ev -9966.01075

PM7_Dipole_Debye 4.84238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.23

PM7_LUMO_Energy_ev -3.478

PM7_COSMO_Area_square_ang 180.17

PM7_COSMO_Volue_cubic_ang 201.76

PM7_Electron_Affinity_ev 3.478

PM7_Ionization_Energy_ev 15.23

PM7_Energy_Gap_ev 11.752

PM7_Global_Hardness_ev 5.876

PM7_Global_Softness_ev 0.17018379850238258

PM7_Chemical_Potential_ev -9.354

PM7_Electronigativity_ev 9.354

PM7_Back_Donation_Energy_ev -1.469

PM7_Electrophilicity_ev 7.445312797821647

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

SMILES C1CC2(C(C1C[NH2+]2)(C)C)C

Canonical_SMILES C[C@]12CC[C@@H](C2(C)C)C[NH2+]1

InChI 1/C9H17N/c1-8(2)7-4-5-9(8,3)10-6-7/h7,10H,4-6H2,1-3H3/p+1/fC9H18N/h10H/q+1

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

AuxInfo 1/1/N:7,8,9,1,2,3,4,5,6,10/E:(1,2)/F:m/E:m/rA:28cCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/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;s10;/rC:;0,1.018,0;-1.7572,0,0;-.8638,-.5038,0;-.4473,.4988,0;-.8786,1.5322,0;.9395,1.5661,0;.9413,-.5662,0;-.8786,2.5322,0;-1.7572,1.018,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-.8602,-1.0038,0;1.2445,1.1699,0;1.3358,1.8711,0;.6346,1.9624,0;.637,-.963,0;1.2456,-.1695,0;1.338,-.8705,0;-1.3786,2.5322,0;-.3786,2.5322,0;-.8786,3.0322,0;-2.2494,.9302,0;-1.9301,1.4872,0;

Duplicates DB02409_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02409_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02409_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02409_p7.sdf

Formula	C₉H₁₈N
MW	140.25
InChIKey	OLTRGBMOWPXXIG-HHLQFLGMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	2.3275
PSA	16.61
MR	48.6064
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.80959
PM7_Total_Energy_ev	-1528.72425
PM7_Electronic_Energy_ev	-9966.01075
PM7_Dipole_Debye	4.84238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.23
PM7_LUMO_Energy_ev	-3.478
PM7_COSMO_Area_square_ang	180.17
PM7_COSMO_Volue_cubic_ang	201.76
PM7_Electron_Affinity_ev	3.478
PM7_Ionization_Energy_ev	15.23
PM7_Energy_Gap_ev	11.752
PM7_Global_Hardness_ev	5.876
PM7_Global_Softness_ev	0.17018379850238258
PM7_Chemical_Potential_ev	-9.354
PM7_Electronigativity_ev	9.354
PM7_Back_Donation_Energy_ev	-1.469
PM7_Electrophilicity_ev	7.445312797821647
OPENEYE_Name	(1~{R},4~{S})-1,7,7-trimethyl-2-azoniabicyclo[2.2.1]heptane
SMILES	C1CC2(C(C1C[NH2+]2)(C)C)C
Canonical_SMILES	C[C@]12CC[C@@H](C2(C)C)C[NH2+]1
InChI	1/C9H17N/c1-8(2)7-4-5-9(8,3)10-6-7/h7,10H,4-6H2,1-3H3/p+1/fC9H18N/h10H/q+1
InChI_3D	1S/C9H17N/c1-8(2)7-4-5-9(8,3)10-6-7/h7,10H,4-6H2,1-3H3/p+1/t7-,9-/m1/s1
AuxInfo	1/1/N:7,8,9,1,2,3,4,5,6,10/E:(1,2)/F:m/E:m/rA:28cCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/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;s10;/rC:;0,1.018,0;-1.7572,0,0;-.8638,-.5038,0;-.4473,.4988,0;-.8786,1.5322,0;.9395,1.5661,0;.9413,-.5662,0;-.8786,2.5322,0;-1.7572,1.018,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-.8602,-1.0038,0;1.2445,1.1699,0;1.3358,1.8711,0;.6346,1.9624,0;.637,-.963,0;1.2456,-.1695,0;1.338,-.8705,0;-1.3786,2.5322,0;-.3786,2.5322,0;-.8786,3.0322,0;-2.2494,.9302,0;-1.9301,1.4872,0;
Duplicates	DB02409_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02409_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02409_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02409_p7.sdf