CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104700_p7 (4892)

Formula C₁₂H₁₇N₂

MW 189.28

InChIKey SCDKHPSUXHBJDJ-VNHQYABTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 2.3605

PSA 17.33

MR 61.5907

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.13601

PM7_Total_Energy_ev -2068.8545

PM7_Electronic_Energy_ev -13871.55377

PM7_Dipole_Debye 5.80802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.712

PM7_LUMO_Energy_ev -4.141

PM7_COSMO_Area_square_ang 226.44

PM7_COSMO_Volue_cubic_ang 248.7

PM7_Electron_Affinity_ev 4.141

PM7_Ionization_Energy_ev 13.712

PM7_Energy_Gap_ev 9.571

PM7_Global_Hardness_ev 4.7855

PM7_Global_Softness_ev 0.20896458050360464

PM7_Chemical_Potential_ev -8.9265

PM7_Electronigativity_ev 8.9265

PM7_Back_Donation_Energy_ev -1.196375

PM7_Electrophilicity_ev 8.325399879845365

OPENEYE_Name 7-(3-pyridylmethyl)-7-azoniabicyclo[2.2.1]heptane

SMILES c1cc(cnc1)C[NH+]2C3CCC2CC3

Canonical_SMILES c1ccc(cn1)C[N@@H+]1[C@@H]2CC[C@H]1CC2

InChI 1/C12H16N2/c1-2-10(8-13-7-1)9-14-11-3-4-12(14)6-5-11/h1-2,7-8,11-12H,3-6,9H2/p+1/fC12H17N2/h14H/q+1

InChI_3D 1S/C12H16N2/c1-2-10(8-13-7-1)9-14-11-3-4-12(14)6-5-11/h1-2,7-8,11-12H,3-6,9H2/p+1/t11-,12+

AuxInfo 1/1/N:1,2,6,7,8,9,3,4,12,5,10,11,13,14/E:(3,4,5,6)(11,12)/F:m/E:m/rA:31nCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;;s8;s6s8;s7s9;s5;d3s4;s10s11s12;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s14;/rC:3.4553,-1.3984,0;2.6592,-.7933,0;3.3257,-2.3953,0;1.6052,-2.1717,0;1.7348,-1.1748,0;;0,1.018,0;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;.9413,-.5662,0;2.4001,-2.7869,0;-.4473,.4988,0;3.9166,-1.2057,0;2.7236,-.2975,0;3.7238,-2.6978,0;1.143,-2.3624,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-2.2494,.9302,0;-1.9301,1.4872,0;-.8602,-1.0038,0;-.8786,2.0322,0;.637,-.963,0;1.2456,-.1695,0;-.0511,.8038,0;

Duplicates CHEMBL104700_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104700_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104700_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104700_p7.sdf

Formula	C₁₂H₁₇N₂
MW	189.28
InChIKey	SCDKHPSUXHBJDJ-VNHQYABTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	2.3605
PSA	17.33
MR	61.5907
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.13601
PM7_Total_Energy_ev	-2068.8545
PM7_Electronic_Energy_ev	-13871.55377
PM7_Dipole_Debye	5.80802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.712
PM7_LUMO_Energy_ev	-4.141
PM7_COSMO_Area_square_ang	226.44
PM7_COSMO_Volue_cubic_ang	248.7
PM7_Electron_Affinity_ev	4.141
PM7_Ionization_Energy_ev	13.712
PM7_Energy_Gap_ev	9.571
PM7_Global_Hardness_ev	4.7855
PM7_Global_Softness_ev	0.20896458050360464
PM7_Chemical_Potential_ev	-8.9265
PM7_Electronigativity_ev	8.9265
PM7_Back_Donation_Energy_ev	-1.196375
PM7_Electrophilicity_ev	8.325399879845365
OPENEYE_Name	7-(3-pyridylmethyl)-7-azoniabicyclo[2.2.1]heptane
SMILES	c1cc(cnc1)C[NH+]2C3CCC2CC3
Canonical_SMILES	c1ccc(cn1)C[N@@H+]1[C@@H]2CC[C@H]1CC2
InChI	1/C12H16N2/c1-2-10(8-13-7-1)9-14-11-3-4-12(14)6-5-11/h1-2,7-8,11-12H,3-6,9H2/p+1/fC12H17N2/h14H/q+1
InChI_3D	1S/C12H16N2/c1-2-10(8-13-7-1)9-14-11-3-4-12(14)6-5-11/h1-2,7-8,11-12H,3-6,9H2/p+1/t11-,12+
AuxInfo	1/1/N:1,2,6,7,8,9,3,4,12,5,10,11,13,14/E:(3,4,5,6)(11,12)/F:m/E:m/rA:31nCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;s6;;s8;s6s8;s7s9;s5;d3s4;s10s11s12;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s14;/rC:3.4553,-1.3984,0;2.6592,-.7933,0;3.3257,-2.3953,0;1.6052,-2.1717,0;1.7348,-1.1748,0;;0,1.018,0;-1.7572,0,0;-1.7572,1.018,0;-.8638,-.5038,0;-.8786,1.5322,0;.9413,-.5662,0;2.4001,-2.7869,0;-.4473,.4988,0;3.9166,-1.2057,0;2.7236,-.2975,0;3.7238,-2.6978,0;1.143,-2.3624,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-2.2494,.9302,0;-1.9301,1.4872,0;-.8602,-1.0038,0;-.8786,2.0322,0;.637,-.963,0;1.2456,-.1695,0;-.0511,.8038,0;
Duplicates	CHEMBL104700_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104700_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104700_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104700_p7.sdf