CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03056_p7 (3332)

Formula C₁₀H₂₂N₂

MW 170.3

InChIKey QDVBKXJMLILLLB-JGKJLAPSNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 34

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 1.9194

PSA 21.05

MR 61.4091

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 347.51481

PM7_Total_Energy_ev -1882.14915

PM7_Electronic_Energy_ev -12892.60927

PM7_Dipole_Debye 10.74368

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -18.053

PM7_LUMO_Energy_ev -7.327

PM7_COSMO_Area_square_ang 219.09

PM7_COSMO_Volue_cubic_ang 238.92

PM7_Electron_Affinity_ev 7.327

PM7_Ionization_Energy_ev 18.053

PM7_Energy_Gap_ev 10.726

PM7_Global_Hardness_ev 5.363

PM7_Global_Softness_ev 0.18646280067126608

PM7_Chemical_Potential_ev -12.69

PM7_Electronigativity_ev 12.69

PM7_Back_Donation_Energy_ev -1.34075

PM7_Electrophilicity_ev 15.013621107589035

OPENEYE_Name 1-piperidin-1-ium-4-ylpiperidin-1-ium

SMILES C1CC[NH+](CC1)C2CC[NH2+]CC2

Canonical_SMILES C1CC[NH+](CC1)C1CC[NH2+]CC1

InChI 1/C10H20N2/c1-2-8-12(9-3-1)10-4-6-11-7-5-10/h10-11H,1-9H2/p+2/fC10H22N2/h11-12H/q+2

InChI_3D 1S/C10H20N2/c1-2-8-12(9-3-1)10-4-6-11-7-5-10/h10-11H,1-9H2/p+2

AuxInfo 1/1/N:1,2,3,4,5,8,9,6,7,10,11,12/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:34nCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s2;s3;s4;s5;s4s5;s8s9;s6s7s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.9965,3.8437,0;-.2615,3.8488,0;-.8675,1.5027,0;.8675,1.5027,0;-1.9994,4.8489,0;-.2644,4.854,0;-1.1275,3.3488,0;-1.1334,5.3592,0;0,2.0104,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.1652,3.373,0;-2.4892,3.9286,0;.2308,3.9366,0;-.09,3.3791,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.4914,4.7597,0;-2.1737,5.3176,0;-.0929,5.3237,0;.2281,4.7677,0;-1.4474,2.9645,0;-1.4567,5.7406,0;-.8124,5.7425,0;.3221,2.3928,0;

Duplicates DB03056_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03056_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03056_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03056_p7.sdf

Formula	C₁₀H₂₂N₂
MW	170.3
InChIKey	QDVBKXJMLILLLB-JGKJLAPSNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	34
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	1.9194
PSA	21.05
MR	61.4091
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	347.51481
PM7_Total_Energy_ev	-1882.14915
PM7_Electronic_Energy_ev	-12892.60927
PM7_Dipole_Debye	10.74368
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-18.053
PM7_LUMO_Energy_ev	-7.327
PM7_COSMO_Area_square_ang	219.09
PM7_COSMO_Volue_cubic_ang	238.92
PM7_Electron_Affinity_ev	7.327
PM7_Ionization_Energy_ev	18.053
PM7_Energy_Gap_ev	10.726
PM7_Global_Hardness_ev	5.363
PM7_Global_Softness_ev	0.18646280067126608
PM7_Chemical_Potential_ev	-12.69
PM7_Electronigativity_ev	12.69
PM7_Back_Donation_Energy_ev	-1.34075
PM7_Electrophilicity_ev	15.013621107589035
OPENEYE_Name	1-piperidin-1-ium-4-ylpiperidin-1-ium
SMILES	C1CC[NH+](CC1)C2CC[NH2+]CC2
Canonical_SMILES	C1CC[NH+](CC1)C1CC[NH2+]CC1
InChI	1/C10H20N2/c1-2-8-12(9-3-1)10-4-6-11-7-5-10/h10-11H,1-9H2/p+2/fC10H22N2/h11-12H/q+2
InChI_3D	1S/C10H20N2/c1-2-8-12(9-3-1)10-4-6-11-7-5-10/h10-11H,1-9H2/p+2
AuxInfo	1/1/N:1,2,3,4,5,8,9,6,7,10,11,12/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:34nCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s2;s3;s4;s5;s4s5;s8s9;s6s7s10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.9965,3.8437,0;-.2615,3.8488,0;-.8675,1.5027,0;.8675,1.5027,0;-1.9994,4.8489,0;-.2644,4.854,0;-1.1275,3.3488,0;-1.1334,5.3592,0;0,2.0104,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.1652,3.373,0;-2.4892,3.9286,0;.2308,3.9366,0;-.09,3.3791,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.4914,4.7597,0;-2.1737,5.3176,0;-.0929,5.3237,0;.2281,4.7677,0;-1.4474,2.9645,0;-1.4567,5.7406,0;-.8124,5.7425,0;.3221,2.3928,0;
Duplicates	DB03056_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03056_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03056_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03056_p7.sdf