CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105837_p7 (6083)

Formula C₁₆H₂₂NO

MW 244.36

InChIKey DHZKTPOSTCZRBL-IYWWBIFBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

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 3.24

logP 3.2843

PSA 21.51

MR 78.6382

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.8183

PM7_Total_Energy_ev -2737.60026

PM7_Electronic_Energy_ev -20045.36027

PM7_Dipole_Debye 14.37127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.099

PM7_LUMO_Energy_ev -3.505

PM7_COSMO_Area_square_ang 284.39

PM7_COSMO_Volue_cubic_ang 321.94

PM7_Electron_Affinity_ev 3.505

PM7_Ionization_Energy_ev 12.099

PM7_Energy_Gap_ev 8.594

PM7_Global_Hardness_ev 4.297

PM7_Global_Softness_ev 0.23272050267628577

PM7_Chemical_Potential_ev -7.802

PM7_Electronigativity_ev 7.802

PM7_Back_Donation_Energy_ev -1.07425

PM7_Electrophilicity_ev 7.082988596695369

OPENEYE_Name 2-[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1-phenyl-ethanone

SMILES c1ccc(cc1)C(=O)CC2CC3CCC(C2)[NH+]3C

Canonical_SMILES O=C(c1ccccc1)C[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C

InChI 1/C16H21NO/c1-17-14-7-8-15(17)10-12(9-14)11-16(18)13-5-3-2-4-6-13/h2-6,12,14-15H,7-11H2,1H3/p+1/fC16H22NO/h17H/q+1

InChI_3D 1S/C16H21NO/c1-17-14-7-8-15(17)10-12(9-14)11-16(18)13-5-3-2-4-6-13/h2-6,12,14-15H,7-11H2,1H3/p+1/t12-,14-,15+

AuxInfo 1/1/N:15,1,2,3,4,5,8,9,10,11,16,12,6,13,14,7,17,18/E:(3,4)(5,6)(7,8)(9,10)(14,15)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;;;s10s11;s8s10;s9s11;;s7s12;s13s14s15;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;/rC:3.0519,-3.1256,0;2.0638,-2.9713,0;3.684,-2.3507,0;1.7043,-2.0326,0;3.3245,-1.412,0;2.3328,-1.2482,0;1.9751,-.3144,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;;-1.6002,2.4331,0;-2.1336,1.3957,0;-2.8595,4.2911,0;.9876,-.1572,0;-1.9728,3.8288,0;2.605,.4623,0;3.2307,-3.5925,0;1.7494,-3.3601,0;4.1777,-2.4301,0;1.2103,-1.9555,0;3.6406,-1.0246,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-.2476,-.4344,0;-1.2032,2.7371,0;-2.1118,.8962,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;.909,-.651,0;1.0662,.3366,0;-1.5826,4.1415,0;

Duplicates CHEMBL105837_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105837_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105837_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105837_p7.sdf

Formula	C₁₆H₂₂NO
MW	244.36
InChIKey	DHZKTPOSTCZRBL-IYWWBIFBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
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	3.24
logP	3.2843
PSA	21.51
MR	78.6382
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.8183
PM7_Total_Energy_ev	-2737.60026
PM7_Electronic_Energy_ev	-20045.36027
PM7_Dipole_Debye	14.37127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.099
PM7_LUMO_Energy_ev	-3.505
PM7_COSMO_Area_square_ang	284.39
PM7_COSMO_Volue_cubic_ang	321.94
PM7_Electron_Affinity_ev	3.505
PM7_Ionization_Energy_ev	12.099
PM7_Energy_Gap_ev	8.594
PM7_Global_Hardness_ev	4.297
PM7_Global_Softness_ev	0.23272050267628577
PM7_Chemical_Potential_ev	-7.802
PM7_Electronigativity_ev	7.802
PM7_Back_Donation_Energy_ev	-1.07425
PM7_Electrophilicity_ev	7.082988596695369
OPENEYE_Name	2-[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1-phenyl-ethanone
SMILES	c1ccc(cc1)C(=O)CC2CC3CCC(C2)[NH+]3C
Canonical_SMILES	O=C(c1ccccc1)C[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C
InChI	1/C16H21NO/c1-17-14-7-8-15(17)10-12(9-14)11-16(18)13-5-3-2-4-6-13/h2-6,12,14-15H,7-11H2,1H3/p+1/fC16H22NO/h17H/q+1
InChI_3D	1S/C16H21NO/c1-17-14-7-8-15(17)10-12(9-14)11-16(18)13-5-3-2-4-6-13/h2-6,12,14-15H,7-11H2,1H3/p+1/t12-,14-,15+
AuxInfo	1/1/N:15,1,2,3,4,5,8,9,10,11,16,12,6,13,14,7,17,18/E:(3,4)(5,6)(7,8)(9,10)(14,15)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;;;s10s11;s8s10;s9s11;;s7s12;s13s14s15;d7;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;/rC:3.0519,-3.1256,0;2.0638,-2.9713,0;3.684,-2.3507,0;1.7043,-2.0326,0;3.3245,-1.412,0;2.3328,-1.2482,0;1.9751,-.3144,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;;-1.6002,2.4331,0;-2.1336,1.3957,0;-2.8595,4.2911,0;.9876,-.1572,0;-1.9728,3.8288,0;2.605,.4623,0;3.2307,-3.5925,0;1.7494,-3.3601,0;4.1777,-2.4301,0;1.2103,-1.9555,0;3.6406,-1.0246,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-.2476,-.4344,0;-1.2032,2.7371,0;-2.1118,.8962,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;.909,-.651,0;1.0662,.3366,0;-1.5826,4.1415,0;
Duplicates	CHEMBL105837_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105837_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105837_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105837_p7.sdf