CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110733_p7 (11613)

Formula C₂₂H₂₄NO₂

MW 334.44

InChIKey DNFDUBKLAGVOOT-BSCTZIOMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 4.1919

PSA 30.74

MR 103.363

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.50646

PM7_Total_Energy_ev -3796.76185

PM7_Electronic_Energy_ev -31017.53829

PM7_Dipole_Debye 22.21021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.759

PM7_LUMO_Energy_ev -3.651

PM7_COSMO_Area_square_ang 356.85

PM7_COSMO_Volue_cubic_ang 413.37

PM7_Electron_Affinity_ev 3.651

PM7_Ionization_Energy_ev 10.759

PM7_Energy_Gap_ev 7.108

PM7_Global_Hardness_ev 3.554

PM7_Global_Softness_ev 0.28137310073157007

PM7_Chemical_Potential_ev -7.205

PM7_Electronigativity_ev 7.205

PM7_Back_Donation_Energy_ev -0.8885

PM7_Electrophilicity_ev 7.303323719752392

OPENEYE_Name [(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 9~{H}-fluorene-1-carboxylate

SMILES c1ccc2c(c1)-c3cccc(c3C2)C(=O)OC4CC5CCC(C4)[NH+]5C

Canonical_SMILES C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)c1cccc2c1Cc1c2cccc1

InChI 1/C22H23NO2/c1-23-15-9-10-16(23)13-17(12-15)25-22(24)20-8-4-7-19-18-6-3-2-5-14(18)11-21(19)20/h2-8,15-17H,9-13H2,1H3/p+1/fC22H24NO2/h23H/q+1

InChI_3D 1S/C22H23NO2/c1-23-15-9-10-16(23)13-17(12-15)25-22(24)20-8-4-7-19-18-6-3-2-5-14(18)11-21(19)20/h2-8,15-17H,9-13H2,1H3/p+1/t15-,16+,17-

AuxInfo 1/1/N:22,2,1,3,7,4,5,6,15,16,14,17,18,11,19,20,21,8,9,10,12,13,23,24,25/E:(9,10)(12,13)(15,16)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;d4;s5s8;d6;d7s8;d9s10;s10;s11s12;;s15;;;s15s17;s16s18;s17s18;;s19s20s22;d13;s13s21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s23;/rC:4.919,-3.1762,0;4.0226,-3.634,0;4.2466,1.0876,0;4.9727,-2.169,0;4.6046,.1413,0;3.2469,1.2482,0;3.1801,-3.0847,0;4.1279,-1.6273,0;3.9692,-.6399,0;2.605,.4623,0;3.2315,-2.0851,0;2.9694,-.4795,0;1.6175,.6195,0;2.5157,-1.3818,0;-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;;-1.1924,4.4541,0;-1.9728,3.8288,0;1.2598,1.5533,0;.9876,-.1572,0;5.3383,-3.4485,0;3.9962,-4.1333,0;4.5626,1.4751,0;5.4177,-1.941,0;5.0982,.0613,0;3.0691,1.7156,0;2.7345,-3.3115,0;2.204,-1.7728,0;2.0946,-1.1123,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.4162,4.06,0;

Duplicates CHEMBL110733_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110733_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110733_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110733_p7.sdf

Formula	C₂₂H₂₄NO₂
MW	334.44
InChIKey	DNFDUBKLAGVOOT-BSCTZIOMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	4.1919
PSA	30.74
MR	103.363
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.50646
PM7_Total_Energy_ev	-3796.76185
PM7_Electronic_Energy_ev	-31017.53829
PM7_Dipole_Debye	22.21021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.759
PM7_LUMO_Energy_ev	-3.651
PM7_COSMO_Area_square_ang	356.85
PM7_COSMO_Volue_cubic_ang	413.37
PM7_Electron_Affinity_ev	3.651
PM7_Ionization_Energy_ev	10.759
PM7_Energy_Gap_ev	7.108
PM7_Global_Hardness_ev	3.554
PM7_Global_Softness_ev	0.28137310073157007
PM7_Chemical_Potential_ev	-7.205
PM7_Electronigativity_ev	7.205
PM7_Back_Donation_Energy_ev	-0.8885
PM7_Electrophilicity_ev	7.303323719752392
OPENEYE_Name	[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 9~{H}-fluorene-1-carboxylate
SMILES	c1ccc2c(c1)-c3cccc(c3C2)C(=O)OC4CC5CCC(C4)[NH+]5C
Canonical_SMILES	C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)OC(=O)c1cccc2c1Cc1c2cccc1
InChI	1/C22H23NO2/c1-23-15-9-10-16(23)13-17(12-15)25-22(24)20-8-4-7-19-18-6-3-2-5-14(18)11-21(19)20/h2-8,15-17H,9-13H2,1H3/p+1/fC22H24NO2/h23H/q+1
InChI_3D	1S/C22H23NO2/c1-23-15-9-10-16(23)13-17(12-15)25-22(24)20-8-4-7-19-18-6-3-2-5-14(18)11-21(19)20/h2-8,15-17H,9-13H2,1H3/p+1/t15-,16+,17-
AuxInfo	1/1/N:22,2,1,3,7,4,5,6,15,16,14,17,18,11,19,20,21,8,9,10,12,13,23,24,25/E:(9,10)(12,13)(15,16)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;d4;s5s8;d6;d7s8;d9s10;s10;s11s12;;s15;;;s15s17;s16s18;s17s18;;s19s20s22;d13;s13s21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s23;/rC:4.919,-3.1762,0;4.0226,-3.634,0;4.2466,1.0876,0;4.9727,-2.169,0;4.6046,.1413,0;3.2469,1.2482,0;3.1801,-3.0847,0;4.1279,-1.6273,0;3.9692,-.6399,0;2.605,.4623,0;3.2315,-2.0851,0;2.9694,-.4795,0;1.6175,.6195,0;2.5157,-1.3818,0;-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;;-1.1924,4.4541,0;-1.9728,3.8288,0;1.2598,1.5533,0;.9876,-.1572,0;5.3383,-3.4485,0;3.9962,-4.1333,0;4.5626,1.4751,0;5.4177,-1.941,0;5.0982,.0613,0;3.0691,1.7156,0;2.7345,-3.3115,0;2.204,-1.7728,0;2.0946,-1.1123,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;-2.4162,4.06,0;
Duplicates	CHEMBL110733_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110733_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110733_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110733_p7.sdf