CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101876_p7 (2020)

Formula C₁₅H₂₁ClN₃O

MW 294.8

InChIKey CYJJGQRAQJRPFE-GJCJRABANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.4014

PSA 59.56

MR 86.0473

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.59322

PM7_Total_Energy_ev -3241.09114

PM7_Electronic_Energy_ev -23766.53172

PM7_Dipole_Debye 19.55513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.823

PM7_LUMO_Energy_ev -3.644

PM7_COSMO_Area_square_ang 313.16

PM7_COSMO_Volue_cubic_ang 351.28

PM7_Electron_Affinity_ev 3.644

PM7_Ionization_Energy_ev 10.823

PM7_Energy_Gap_ev 7.179

PM7_Global_Hardness_ev 3.5895

PM7_Global_Softness_ev 0.2785903329154478

PM7_Chemical_Potential_ev -7.2335

PM7_Electronigativity_ev 7.2335

PM7_Back_Donation_Energy_ev -0.897375

PM7_Electrophilicity_ev 7.288413741468171

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

SMILES c1cc(c(cc1C(=O)NC2CC3CCC(C2)[NH+]3C)Cl)N

Canonical_SMILES C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)NC(=O)c1ccc(c(c1)Cl)N

InChI 1/C15H20ClN3O/c1-19-11-3-4-12(19)8-10(7-11)18-15(20)9-2-5-14(17)13(16)6-9/h2,5-6,10-12H,3-4,7-8,17H2,1H3,(H,18,20)/p+1/fC15H21ClN3O/h18-19H/q+1

InChI_3D 1S/C15H20ClN3O/c1-19-11-3-4-12(19)8-10(7-11)18-15(20)9-2-5-14(17)13(16)6-9/h2,5-6,10-12H,3-4,7-8,17H2,1H3,(H,18,20)/p+1/t10-,11-,12+

AuxInfo 1/1/N:15,1,8,9,2,3,10,11,4,14,12,13,6,5,7,20,17,18,16,19/E:(3,4)(7,8)(11,12)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCN+NNOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;;;s8s10;s9s11;s10s11;;s12s13s15;s5;s7s14;d7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s17;s17;s18;s16;/rC:3.2361,1.2381,0;4.2244,1.0852,0;2.9659,-.4759,0;2.605,.4623,0;4.5853,.147,0;3.9579,-.6383,0;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;-1.9728,3.8288,0;5.5735,-.0058,0;.9876,-.1572,0;1.2598,1.5533,0;4.3169,-1.5716,0;3.0566,1.7048,0;4.5382,1.4745,0;2.6504,-.8637,0;-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;5.8868,.3839,0;5.7544,-.4719,0;1.1664,-.6241,0;-2.4162,4.06,0;

Duplicates CHEMBL101876_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101876_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101876_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101876_p7.sdf

Formula	C₁₅H₂₁ClN₃O
MW	294.8
InChIKey	CYJJGQRAQJRPFE-GJCJRABANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.4014
PSA	59.56
MR	86.0473
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.59322
PM7_Total_Energy_ev	-3241.09114
PM7_Electronic_Energy_ev	-23766.53172
PM7_Dipole_Debye	19.55513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.823
PM7_LUMO_Energy_ev	-3.644
PM7_COSMO_Area_square_ang	313.16
PM7_COSMO_Volue_cubic_ang	351.28
PM7_Electron_Affinity_ev	3.644
PM7_Ionization_Energy_ev	10.823
PM7_Energy_Gap_ev	7.179
PM7_Global_Hardness_ev	3.5895
PM7_Global_Softness_ev	0.2785903329154478
PM7_Chemical_Potential_ev	-7.2335
PM7_Electronigativity_ev	7.2335
PM7_Back_Donation_Energy_ev	-0.897375
PM7_Electrophilicity_ev	7.288413741468171
OPENEYE_Name	4-amino-3-chloro-~{N}-[(1~{R},5~{S})-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]benzamide
SMILES	c1cc(c(cc1C(=O)NC2CC3CCC(C2)[NH+]3C)Cl)N
Canonical_SMILES	C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)NC(=O)c1ccc(c(c1)Cl)N
InChI	1/C15H20ClN3O/c1-19-11-3-4-12(19)8-10(7-11)18-15(20)9-2-5-14(17)13(16)6-9/h2,5-6,10-12H,3-4,7-8,17H2,1H3,(H,18,20)/p+1/fC15H21ClN3O/h18-19H/q+1
InChI_3D	1S/C15H20ClN3O/c1-19-11-3-4-12(19)8-10(7-11)18-15(20)9-2-5-14(17)13(16)6-9/h2,5-6,10-12H,3-4,7-8,17H2,1H3,(H,18,20)/p+1/t10-,11-,12+
AuxInfo	1/1/N:15,1,8,9,2,3,10,11,4,14,12,13,6,5,7,20,17,18,16,19/E:(3,4)(7,8)(11,12)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCN+NNOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s8;;;s8s10;s9s11;s10s11;;s12s13s15;s5;s7s14;d7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s17;s17;s18;s16;/rC:3.2361,1.2381,0;4.2244,1.0852,0;2.9659,-.4759,0;2.605,.4623,0;4.5853,.147,0;3.9579,-.6383,0;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;-1.9728,3.8288,0;5.5735,-.0058,0;.9876,-.1572,0;1.2598,1.5533,0;4.3169,-1.5716,0;3.0566,1.7048,0;4.5382,1.4745,0;2.6504,-.8637,0;-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;5.8868,.3839,0;5.7544,-.4719,0;1.1664,-.6241,0;-2.4162,4.06,0;
Duplicates	CHEMBL101876_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101876_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101876_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101876_p7.sdf