CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101875_p7 (2018)

Formula C₁₆H₂₄N₃O₂

MW 290.38

InChIKey CFKWFZNNKRWQRF-WMKXEADVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 2.7566

PSA 68.79

MR 87.5293

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.88676

PM7_Total_Energy_ev -3432.63412

PM7_Electronic_Energy_ev -26518.6948

PM7_Dipole_Debye 14.61814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.71

PM7_LUMO_Energy_ev -3.437

PM7_COSMO_Area_square_ang 319.98

PM7_COSMO_Volue_cubic_ang 362.94

PM7_Electron_Affinity_ev 3.437

PM7_Ionization_Energy_ev 10.71

PM7_Energy_Gap_ev 7.273

PM7_Global_Hardness_ev 3.6365

PM7_Global_Softness_ev 0.27498968788670425

PM7_Chemical_Potential_ev -7.0735

PM7_Electronigativity_ev 7.0735

PM7_Back_Donation_Energy_ev -0.909125

PM7_Electrophilicity_ev 6.879472329162656

OPENEYE_Name 4-amino-2-methoxy-~{N}-[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]benzamide

SMILES c1cc(cc(c1C(=O)NC2CC3CCC(C2)[NH+]3C)OC)N

Canonical_SMILES COc1cc(N)ccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C

InChI 1/C16H23N3O2/c1-19-12-4-5-13(19)9-11(8-12)18-16(20)14-6-3-10(17)7-15(14)21-2/h3,6-7,11-13H,4-5,8-9,17H2,1-2H3,(H,18,20)/p+1/fC16H24N3O2/h18-19H/q+1

InChI_3D 1S/C16H23N3O2/c1-19-12-4-5-13(19)9-11(8-12)18-16(20)14-6-3-10(17)7-15(14)21-2/h3,6-7,11-13H,4-5,8-9,17H2,1-2H3,(H,18,20)/p+1/t11-,12-,13+

AuxInfo 1/1/N:15,16,2,8,9,1,3,10,11,5,14,12,13,4,6,7,18,19,17,20,21/E:(4,5)(8,9)(12,13)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;s8;;;s8s10;s9s11;s10s11;;;s12s13s15;s5;s7s14;d7;s6s16;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s18;s18;s19;s17;/rC:3.7025,-.5953,0;4.6901,-.7526,0;4.9678,.9602,0;3.3457,.3444,0;5.3245,.0204,0;3.9766,1.127,0;1.6175,.6195,0;-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;2.6346,2.222,0;-1.9728,3.8288,0;6.3114,-.1411,0;.9876,-.1572,0;1.2598,1.5533,0;3.6217,2.0619,0;3.3869,-.9832,0;4.8675,-1.22,0;5.285,1.3467,0;-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;2.5545,1.7284,0;2.7146,2.7155,0;2.141,2.302,0;6.6281,.2459,0;6.4882,-.6088,0;1.1664,-.6241,0;-2.4162,4.06,0;

Duplicates CHEMBL101875_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101875_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101875_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101875_p7.sdf

Formula	C₁₆H₂₄N₃O₂
MW	290.38
InChIKey	CFKWFZNNKRWQRF-WMKXEADVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	2.7566
PSA	68.79
MR	87.5293
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.88676
PM7_Total_Energy_ev	-3432.63412
PM7_Electronic_Energy_ev	-26518.6948
PM7_Dipole_Debye	14.61814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.71
PM7_LUMO_Energy_ev	-3.437
PM7_COSMO_Area_square_ang	319.98
PM7_COSMO_Volue_cubic_ang	362.94
PM7_Electron_Affinity_ev	3.437
PM7_Ionization_Energy_ev	10.71
PM7_Energy_Gap_ev	7.273
PM7_Global_Hardness_ev	3.6365
PM7_Global_Softness_ev	0.27498968788670425
PM7_Chemical_Potential_ev	-7.0735
PM7_Electronigativity_ev	7.0735
PM7_Back_Donation_Energy_ev	-0.909125
PM7_Electrophilicity_ev	6.879472329162656
OPENEYE_Name	4-amino-2-methoxy-~{N}-[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]benzamide
SMILES	c1cc(cc(c1C(=O)NC2CC3CCC(C2)[NH+]3C)OC)N
Canonical_SMILES	COc1cc(N)ccc1C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C
InChI	1/C16H23N3O2/c1-19-12-4-5-13(19)9-11(8-12)18-16(20)14-6-3-10(17)7-15(14)21-2/h3,6-7,11-13H,4-5,8-9,17H2,1-2H3,(H,18,20)/p+1/fC16H24N3O2/h18-19H/q+1
InChI_3D	1S/C16H23N3O2/c1-19-12-4-5-13(19)9-11(8-12)18-16(20)14-6-3-10(17)7-15(14)21-2/h3,6-7,11-13H,4-5,8-9,17H2,1-2H3,(H,18,20)/p+1/t11-,12-,13+
AuxInfo	1/1/N:15,16,2,8,9,1,3,10,11,5,14,12,13,4,6,7,18,19,17,20,21/E:(4,5)(8,9)(12,13)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;s8;;;s8s10;s9s11;s10s11;;;s12s13s15;s5;s7s14;d7;s6s16;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s18;s18;s19;s17;/rC:3.7025,-.5953,0;4.6901,-.7526,0;4.9678,.9602,0;3.3457,.3444,0;5.3245,.0204,0;3.9766,1.127,0;1.6175,.6195,0;-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;2.6346,2.222,0;-1.9728,3.8288,0;6.3114,-.1411,0;.9876,-.1572,0;1.2598,1.5533,0;3.6217,2.0619,0;3.3869,-.9832,0;4.8675,-1.22,0;5.285,1.3467,0;-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;2.5545,1.7284,0;2.7146,2.7155,0;2.141,2.302,0;6.6281,.2459,0;6.4882,-.6088,0;1.1664,-.6241,0;-2.4162,4.06,0;
Duplicates	CHEMBL101875_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101875_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101875_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101875_p7.sdf