CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101007_p7 (1066)

Formula C₁₅H₃₀N₂

MW 238.42

InChIKey YAFDVNIMACYTHG-FKGFBCKGNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 47

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 1.1852

PSA 8.88

MR 79.5444

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 342.7712

PM7_Total_Energy_ev -2604.37221

PM7_Electronic_Energy_ev -21089.32396

PM7_Dipole_Debye 20.24122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.067

PM7_LUMO_Energy_ev -7.077

PM7_COSMO_Area_square_ang 296.48

PM7_COSMO_Volue_cubic_ang 343.4

PM7_Electron_Affinity_ev 7.077

PM7_Ionization_Energy_ev 16.067

PM7_Energy_Gap_ev 8.99

PM7_Global_Hardness_ev 4.495

PM7_Global_Softness_ev 0.22246941045606228

PM7_Chemical_Potential_ev -11.572

PM7_Electronigativity_ev 11.572

PM7_Back_Donation_Energy_ev -1.12375

PM7_Electrophilicity_ev 14.89557107897664

OPENEYE_Name dimethyl-[3-[(1~{R},1'~{S},2~{R},4~{S})-spiro[norbornane-2,3'-pyrrolidin-1-ium]-1'-yl]propyl]ammonium

SMILES C1CC2CC1CC23CC[NH+](C3)CCC[NH+](C)C

Canonical_SMILES C[NH+](CCC[N@@H+]1CC[C@]2(C1)C[C@@H]1C[C@H]2CC1)C

InChI 1/C15H28N2/c1-16(2)7-3-8-17-9-6-15(12-17)11-13-4-5-14(15)10-13/h13-14H,3-12H2,1-2H3/p+2/fC15H30N2/h16-17H/q+2

InChI_3D 1S/C15H28N2/c1-16(2)7-3-8-17-9-6-15(12-17)11-13-4-5-14(15)10-13/h13-14H,3-12H2,1-2H3/p+2/t13-,14+,15+/m0/s1

AuxInfo 1/1/N:11,12,13,1,2,3,15,14,6,4,5,7,8,9,10,17,16/E:(1,2)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;;s1s4s5;s2s4;s3s5s7s9;;;;s13;s13;s6s7s14;s11s12s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:3.4,1.1899,0;3.4,.1719,0;.7575,.6837,0;2.9526,.6706,0;1.6427,1.1899,0;;1.431,-.8236,0;2.5213,1.7041,0;2.5362,-.332,0;1.6419,.1747,0;2.3884,-5.3672,0;1.6199,-6.5543,0;.992,-3.6208,0;.7827,-2.6429,0;1.2013,-4.5986,0;.4164,-.9317,0;1.4106,-5.5765,0;3.5728,1.6591,0;3.8922,1.1021,0;3.8923,.2595,0;3.5724,-.2974,0;.3855,1.0178,0;1.0509,1.0886,0;3.3488,.9756,0;3.3494,.3663,0;1.1504,1.1024,0;1.47,1.6591,0;-.4327,-.2506,0;-.2944,.4041,0;1.9283,-.8752,0;1.4317,-1.3236,0;2.5213,2.2041,0;2.5394,-.832,0;2.2838,-4.8783,0;2.4931,-5.8561,0;2.8774,-5.2625,0;2.1088,-6.4497,0;1.131,-6.659,0;1.7245,-7.0433,0;1.4809,-3.5161,0;.5031,-3.7254,0;.2938,-2.7476,0;1.2716,-2.5383,0;1.6902,-4.494,0;.7124,-4.7033,0;-.0589,-1.0869,0;.9217,-5.6811,0;

Duplicates CHEMBL101007_p7;CHEMBL1202951_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101007_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101007_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101007_p7.sdf

Formula	C₁₅H₃₀N₂
MW	238.42
InChIKey	YAFDVNIMACYTHG-FKGFBCKGNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	47
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	1.1852
PSA	8.88
MR	79.5444
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	342.7712
PM7_Total_Energy_ev	-2604.37221
PM7_Electronic_Energy_ev	-21089.32396
PM7_Dipole_Debye	20.24122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.067
PM7_LUMO_Energy_ev	-7.077
PM7_COSMO_Area_square_ang	296.48
PM7_COSMO_Volue_cubic_ang	343.4
PM7_Electron_Affinity_ev	7.077
PM7_Ionization_Energy_ev	16.067
PM7_Energy_Gap_ev	8.99
PM7_Global_Hardness_ev	4.495
PM7_Global_Softness_ev	0.22246941045606228
PM7_Chemical_Potential_ev	-11.572
PM7_Electronigativity_ev	11.572
PM7_Back_Donation_Energy_ev	-1.12375
PM7_Electrophilicity_ev	14.89557107897664
OPENEYE_Name	dimethyl-[3-[(1~{R},1'~{S},2~{R},4~{S})-spiro[norbornane-2,3'-pyrrolidin-1-ium]-1'-yl]propyl]ammonium
SMILES	C1CC2CC1CC23CC[NH+](C3)CCC[NH+](C)C
Canonical_SMILES	C[NH+](CCC[N@@H+]1CC[C@]2(C1)C[C@@H]1C[C@H]2CC1)C
InChI	1/C15H28N2/c1-16(2)7-3-8-17-9-6-15(12-17)11-13-4-5-14(15)10-13/h13-14H,3-12H2,1-2H3/p+2/fC15H30N2/h16-17H/q+2
InChI_3D	1S/C15H28N2/c1-16(2)7-3-8-17-9-6-15(12-17)11-13-4-5-14(15)10-13/h13-14H,3-12H2,1-2H3/p+2/t13-,14+,15+/m0/s1
AuxInfo	1/1/N:11,12,13,1,2,3,15,14,6,4,5,7,8,9,10,17,16/E:(1,2)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;;s1s4s5;s2s4;s3s5s7s9;;;;s13;s13;s6s7s14;s11s12s15;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;/rC:3.4,1.1899,0;3.4,.1719,0;.7575,.6837,0;2.9526,.6706,0;1.6427,1.1899,0;;1.431,-.8236,0;2.5213,1.7041,0;2.5362,-.332,0;1.6419,.1747,0;2.3884,-5.3672,0;1.6199,-6.5543,0;.992,-3.6208,0;.7827,-2.6429,0;1.2013,-4.5986,0;.4164,-.9317,0;1.4106,-5.5765,0;3.5728,1.6591,0;3.8922,1.1021,0;3.8923,.2595,0;3.5724,-.2974,0;.3855,1.0178,0;1.0509,1.0886,0;3.3488,.9756,0;3.3494,.3663,0;1.1504,1.1024,0;1.47,1.6591,0;-.4327,-.2506,0;-.2944,.4041,0;1.9283,-.8752,0;1.4317,-1.3236,0;2.5213,2.2041,0;2.5394,-.832,0;2.2838,-4.8783,0;2.4931,-5.8561,0;2.8774,-5.2625,0;2.1088,-6.4497,0;1.131,-6.659,0;1.7245,-7.0433,0;1.4809,-3.5161,0;.5031,-3.7254,0;.2938,-2.7476,0;1.2716,-2.5383,0;1.6902,-4.494,0;.7124,-4.7033,0;-.0589,-1.0869,0;.9217,-5.6811,0;
Duplicates	CHEMBL101007_p7;CHEMBL1202951_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101007_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101007_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101007_p7.sdf