CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109386_p7 (10076)

Formula C₁₇H₁₉N₂

MW 251.35

InChIKey BMDGJYAVKVPSJT-WCIGTJKJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 1

Unbranched_Chain 2

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 3.4

logP 3.47888

PSA 28.23

MR 83.0477

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 216.06907

PM7_Total_Energy_ev -2709.42637

PM7_Electronic_Energy_ev -20005.13792

PM7_Dipole_Debye 16.24914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.18

PM7_LUMO_Energy_ev -4.05

PM7_COSMO_Area_square_ang 288.98

PM7_COSMO_Volue_cubic_ang 328.74

PM7_Electron_Affinity_ev 4.05

PM7_Ionization_Energy_ev 11.18

PM7_Energy_Gap_ev 7.13

PM7_Global_Hardness_ev 3.565

PM7_Global_Softness_ev 0.2805049088359046

PM7_Chemical_Potential_ev -7.615

PM7_Electronigativity_ev 7.615

PM7_Back_Donation_Energy_ev -0.89125

PM7_Electrophilicity_ev 8.132990883590463

OPENEYE_Name 1-methyl-4-(2-naphthyl)piperidin-1-ium-4-carbonitrile

SMILES C(#N)C1(CC[NH+](CC1)C)c2ccc3ccccc3c2

Canonical_SMILES N#C[C@@]1(CC[N@@H+](CC1)C)c1ccc2c(c1)cccc2

InChI 1/C17H18N2/c1-19-10-8-17(13-18,9-11-19)16-7-6-14-4-2-3-5-15(14)12-16/h2-7,12H,8-11H2,1H3/p+1/fC17H19N2/h19H/q+1

InChI_3D 1S/C17H18N2/c1-19-10-8-17(13-18,9-11-19)16-7-6-14-4-2-3-5-15(14)12-16/h2-7,12H,8-11H2,1H3/p+1

AuxInfo 1/1/N:17,2,3,4,5,6,7,12,13,14,15,8,1,9,10,11,16,18,19/E:(8,9)(10,11)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d6;;d4s6;d5s8s9;s7d8;;;s12;s13;s1s11s12s13;;t1;s14s15s17;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s19;/rC:1.1236,-1.3417,0;-4.0414,-3.4788,0;-4.386,-2.534,0;-3.0555,-3.6491,0;-3.7447,-1.7596,0;-1.4243,-3.0553,0;-.7777,-2.286,0;-2.1159,-1.1666,0;-2.4095,-2.8836,0;-2.7553,-1.9392,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.7656,-2.1083,0;0,2.0104,0;-4.362,-3.8625,0;-4.8787,-2.449,0;-2.8843,-4.1189,0;-3.916,-1.2898,0;-1.253,-3.525,0;-.2853,-2.3726,0;-2.2885,-.6974,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;

Duplicates CHEMBL109386_p7;CHEMBL536265_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109386_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109386_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109386_p7.sdf

Formula	C₁₇H₁₉N₂
MW	251.35
InChIKey	BMDGJYAVKVPSJT-WCIGTJKJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	1
Unbranched_Chain	2
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	3.4
logP	3.47888
PSA	28.23
MR	83.0477
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	216.06907
PM7_Total_Energy_ev	-2709.42637
PM7_Electronic_Energy_ev	-20005.13792
PM7_Dipole_Debye	16.24914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.18
PM7_LUMO_Energy_ev	-4.05
PM7_COSMO_Area_square_ang	288.98
PM7_COSMO_Volue_cubic_ang	328.74
PM7_Electron_Affinity_ev	4.05
PM7_Ionization_Energy_ev	11.18
PM7_Energy_Gap_ev	7.13
PM7_Global_Hardness_ev	3.565
PM7_Global_Softness_ev	0.2805049088359046
PM7_Chemical_Potential_ev	-7.615
PM7_Electronigativity_ev	7.615
PM7_Back_Donation_Energy_ev	-0.89125
PM7_Electrophilicity_ev	8.132990883590463
OPENEYE_Name	1-methyl-4-(2-naphthyl)piperidin-1-ium-4-carbonitrile
SMILES	C(#N)C1(CC[NH+](CC1)C)c2ccc3ccccc3c2
Canonical_SMILES	N#C[C@@]1(CC[N@@H+](CC1)C)c1ccc2c(c1)cccc2
InChI	1/C17H18N2/c1-19-10-8-17(13-18,9-11-19)16-7-6-14-4-2-3-5-15(14)12-16/h2-7,12H,8-11H2,1H3/p+1/fC17H19N2/h19H/q+1
InChI_3D	1S/C17H18N2/c1-19-10-8-17(13-18,9-11-19)16-7-6-14-4-2-3-5-15(14)12-16/h2-7,12H,8-11H2,1H3/p+1
AuxInfo	1/1/N:17,2,3,4,5,6,7,12,13,14,15,8,1,9,10,11,16,18,19/E:(8,9)(10,11)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;d6;;d4s6;d5s8s9;s7d8;;;s12;s13;s1s11s12s13;;t1;s14s15s17;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s17;s19;/rC:1.1236,-1.3417,0;-4.0414,-3.4788,0;-4.386,-2.534,0;-3.0555,-3.6491,0;-3.7447,-1.7596,0;-1.4243,-3.0553,0;-.7777,-2.286,0;-2.1159,-1.1666,0;-2.4095,-2.8836,0;-2.7553,-1.9392,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;1.7656,-2.1083,0;0,2.0104,0;-4.362,-3.8625,0;-4.8787,-2.449,0;-2.8843,-4.1189,0;-3.916,-1.2898,0;-1.253,-3.525,0;-.2853,-2.3726,0;-2.2885,-.6974,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.3221,2.3928,0;
Duplicates	CHEMBL109386_p7;CHEMBL536265_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109386_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109386_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109386_p7.sdf