CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109813_p0 (10573)

Formula C₂₁H₂₇N₃O₂

MW 353.46

InChIKey NWVOTDQIZMJKRJ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 3.7074

PSA 54.46

MR 107.077

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.9419

PM7_Total_Energy_ev -4093.04237

PM7_Electronic_Energy_ev -34009.90083

PM7_Dipole_Debye 2.99078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.036

PM7_LUMO_Energy_ev -1.22

PM7_COSMO_Area_square_ang 388.91

PM7_COSMO_Volue_cubic_ang 439.93

PM7_Electron_Affinity_ev 1.22

PM7_Ionization_Energy_ev 9.036

PM7_Energy_Gap_ev 7.816

PM7_Global_Hardness_ev 3.908

PM7_Global_Softness_ev 0.25588536335721596

PM7_Chemical_Potential_ev -5.128

PM7_Electronigativity_ev 5.128

PM7_Back_Donation_Energy_ev -0.977

PM7_Electrophilicity_ev 3.36442988741044

OPENEYE_Name ~{N}-[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-propoxy-quinoline-4-carboxamide

SMILES c1ccc2c(c1)c(cc(n2)OCCC)C(=O)NC3CC4CCC(C3)N4C

Canonical_SMILES CCCOc1nc2ccccc2c(c1)C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2C

InChI 1/C21H27N3O2/c1-3-10-26-20-13-18(17-6-4-5-7-19(17)23-20)21(25)22-14-11-15-8-9-16(12-14)24(15)2/h4-7,13-16H,3,8-12H2,1-2H3,(H,22,25)/f/h22H

InChI_3D 1S/C21H27N3O2/c1-3-10-26-20-13-18(17-6-4-5-7-19(17)23-20)21(25)22-14-11-15-8-9-16(12-14)24(15)2/h4-7,13-16H,3,8-12H2,1-2H3,(H,22,25)/t14-,15-,16+

AuxInfo 1/1/N:18,19,20,1,2,3,4,11,12,21,13,14,5,17,15,16,6,7,8,9,10,24,22,23,25,26/E:(8,9)(11,12)(15,16)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s5;s7;;s11;;;s11s13;s12s14;s13s14;;;s18;s20;s8d9;s15s16s19;s10s17;d10;s9s21;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4848,1.0014,0;2.5983,-1.5053,0;7.1592,-2.8718,0;7.029,-1.8803,0;4.6,-4.3283,0;4.6529,-3.4685,0;6.0436,-4.3461,0;5.9998,-3.1804,0;3.456,-3.0101,0;4.3695,4.4967,0;7.6254,-6.1995,0;4.3641,3.4967,0;4.3588,2.4968,0;2.6125,1.5125,0;7.0527,-5.3798,0;3.4615,-2.0101,0;1.7295,-2.0004,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;7.6207,-2.6795,0;7.4653,-3.2672,0;6.7286,-1.4805,0;7.4919,-1.6914,0;4.7141,-4.8151,0;4.1548,-4.5558,0;4.4814,-2.9988,0;4.8948,-3.0309,0;5.8466,-4.8056,0;5.7359,-2.7557,0;2.9871,-3.1837,0;4.8695,4.4941,0;3.8695,4.4994,0;4.3721,4.9967,0;8.0353,-5.9131,0;7.2156,-6.4859,0;7.9118,-6.6093,0;4.8641,3.4941,0;3.8642,3.4994,0;4.8588,2.4941,0;3.8588,2.4994,0;3.8959,-1.7625,0;

Duplicates CHEMBL109813_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109813_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109813_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109813_p0.sdf

Formula	C₂₁H₂₇N₃O₂
MW	353.46
InChIKey	NWVOTDQIZMJKRJ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	3.7074
PSA	54.46
MR	107.077
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.9419
PM7_Total_Energy_ev	-4093.04237
PM7_Electronic_Energy_ev	-34009.90083
PM7_Dipole_Debye	2.99078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.036
PM7_LUMO_Energy_ev	-1.22
PM7_COSMO_Area_square_ang	388.91
PM7_COSMO_Volue_cubic_ang	439.93
PM7_Electron_Affinity_ev	1.22
PM7_Ionization_Energy_ev	9.036
PM7_Energy_Gap_ev	7.816
PM7_Global_Hardness_ev	3.908
PM7_Global_Softness_ev	0.25588536335721596
PM7_Chemical_Potential_ev	-5.128
PM7_Electronigativity_ev	5.128
PM7_Back_Donation_Energy_ev	-0.977
PM7_Electrophilicity_ev	3.36442988741044
OPENEYE_Name	~{N}-[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-propoxy-quinoline-4-carboxamide
SMILES	c1ccc2c(c1)c(cc(n2)OCCC)C(=O)NC3CC4CCC(C3)N4C
Canonical_SMILES	CCCOc1nc2ccccc2c(c1)C(=O)N[C@@H]1C[C@H]2CC[C@@H](C1)N2C
InChI	1/C21H27N3O2/c1-3-10-26-20-13-18(17-6-4-5-7-19(17)23-20)21(25)22-14-11-15-8-9-16(12-14)24(15)2/h4-7,13-16H,3,8-12H2,1-2H3,(H,22,25)/f/h22H
InChI_3D	1S/C21H27N3O2/c1-3-10-26-20-13-18(17-6-4-5-7-19(17)23-20)21(25)22-14-11-15-8-9-16(12-14)24(15)2/h4-7,13-16H,3,8-12H2,1-2H3,(H,22,25)/t14-,15-,16+
AuxInfo	1/1/N:18,19,20,1,2,3,4,11,12,21,13,14,5,17,15,16,6,7,8,9,10,24,22,23,25,26/E:(8,9)(11,12)(15,16)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s5;s7;;s11;;;s11s13;s12s14;s13s14;;;s18;s20;s8d9;s15s16s19;s10s17;d10;s9s21;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;2.6039,-.5053,0;1.7414,1.0089,0;3.4848,1.0014,0;2.5983,-1.5053,0;7.1592,-2.8718,0;7.029,-1.8803,0;4.6,-4.3283,0;4.6529,-3.4685,0;6.0436,-4.3461,0;5.9998,-3.1804,0;3.456,-3.0101,0;4.3695,4.4967,0;7.6254,-6.1995,0;4.3641,3.4967,0;4.3588,2.4968,0;2.6125,1.5125,0;7.0527,-5.3798,0;3.4615,-2.0101,0;1.7295,-2.0004,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;7.6207,-2.6795,0;7.4653,-3.2672,0;6.7286,-1.4805,0;7.4919,-1.6914,0;4.7141,-4.8151,0;4.1548,-4.5558,0;4.4814,-2.9988,0;4.8948,-3.0309,0;5.8466,-4.8056,0;5.7359,-2.7557,0;2.9871,-3.1837,0;4.8695,4.4941,0;3.8695,4.4994,0;4.3721,4.9967,0;8.0353,-5.9131,0;7.2156,-6.4859,0;7.9118,-6.6093,0;4.8641,3.4941,0;3.8642,3.4994,0;4.8588,2.4941,0;3.8588,2.4994,0;3.8959,-1.7625,0;
Duplicates	CHEMBL109813_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109813_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109813_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109813_p0.sdf