CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101876_p0 (2019)

Formula C₁₅H₂₀ClN₃O

MW 293.8

InChIKey CYJJGQRAQJRPFE-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.1872

PSA 58.36

MR 85.0846

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.03857

PM7_Total_Energy_ev -3233.83016

PM7_Electronic_Energy_ev -23368.15222

PM7_Dipole_Debye 4.44478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.851

PM7_LUMO_Energy_ev -0.371

PM7_COSMO_Area_square_ang 311.7

PM7_COSMO_Volue_cubic_ang 347.65

PM7_Electron_Affinity_ev 0.371

PM7_Ionization_Energy_ev 8.851

PM7_Energy_Gap_ev 8.48

PM7_Global_Hardness_ev 4.24

PM7_Global_Softness_ev 0.2358490566037736

PM7_Chemical_Potential_ev -4.611

PM7_Electronigativity_ev 4.611

PM7_Back_Donation_Energy_ev -1.06

PM7_Electrophilicity_ev 2.50723125

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

SMILES c1cc(c(cc1C(=O)NC2CC3CCC(C2)N3C)Cl)N

Canonical_SMILES CN1[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)/f/h18H

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)/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:40cCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHH/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;/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;;-2.0701,4.8241,0;-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;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;5.8868,.3839,0;5.7544,-.4719,0;1.1664,-.6241,0;

Duplicates CHEMBL101876_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101876_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101876_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101876_p0.sdf

Formula	C₁₅H₂₀ClN₃O
MW	293.8
InChIKey	CYJJGQRAQJRPFE-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.1872
PSA	58.36
MR	85.0846
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.03857
PM7_Total_Energy_ev	-3233.83016
PM7_Electronic_Energy_ev	-23368.15222
PM7_Dipole_Debye	4.44478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.851
PM7_LUMO_Energy_ev	-0.371
PM7_COSMO_Area_square_ang	311.7
PM7_COSMO_Volue_cubic_ang	347.65
PM7_Electron_Affinity_ev	0.371
PM7_Ionization_Energy_ev	8.851
PM7_Energy_Gap_ev	8.48
PM7_Global_Hardness_ev	4.24
PM7_Global_Softness_ev	0.2358490566037736
PM7_Chemical_Potential_ev	-4.611
PM7_Electronigativity_ev	4.611
PM7_Back_Donation_Energy_ev	-1.06
PM7_Electrophilicity_ev	2.50723125
OPENEYE_Name	4-amino-3-chloro-~{N}-[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILES	c1cc(c(cc1C(=O)NC2CC3CCC(C2)N3C)Cl)N
Canonical_SMILES	CN1[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)/f/h18H
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)/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:40cCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHH/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;/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;;-2.0701,4.8241,0;-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;-2.5677,4.7754,0;-2.1187,5.3217,0;-1.5725,4.8727,0;5.8868,.3839,0;5.7544,-.4719,0;1.1664,-.6241,0;
Duplicates	CHEMBL101876_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101876_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101876_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101876_p0.sdf