CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196210_p0 (2538964)

Formula C₂₂H₃₃N₅O

MW 383.54

InChIKey OMNCQVAKBJSWKH-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 2.9052

PSA 43.87

MR 127.34

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.90032

PM7_Total_Energy_ev -4373.08643

PM7_Electronic_Energy_ev -39652.94789

PM7_Dipole_Debye 5.22947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.83

PM7_LUMO_Energy_ev -0.169

PM7_COSMO_Area_square_ang 420.95

PM7_COSMO_Volue_cubic_ang 484.09

PM7_Electron_Affinity_ev 0.169

PM7_Ionization_Energy_ev 7.83

PM7_Energy_Gap_ev 7.661

PM7_Global_Hardness_ev 3.8305

PM7_Global_Softness_ev 0.26106252447461165

PM7_Chemical_Potential_ev -3.9995

PM7_Electronigativity_ev 3.9995

PM7_Back_Donation_Energy_ev -0.957625

PM7_Electrophilicity_ev 2.0879781033807596

OPENEYE_Name 7-methoxy-2-[(4~{S})-4-methyl-1,4-diazepan-1-yl]-~{N}-(1-methyl-4-piperidyl)quinolin-4-amine

SMILES c1cc(cc2c1c(cc(n2)N3CCCN(CC3)C)NC4CCN(CC4)C)OC

Canonical_SMILES COc1ccc2c(c1)nc(cc2NC1CCN(CC1)C)N1CCCN(CC1)C

InChI 1/C22H33N5O/c1-25-9-4-10-27(14-13-25)22-16-21(23-17-7-11-26(2)12-8-17)19-6-5-18(28-3)15-20(19)24-22/h5-6,15-17H,4,7-14H2,1-3H3,(H,23,24)/f/h23H

InChI_3D 1S/C22H33N5O/c1-25-9-4-10-27(14-13-25)22-16-21(23-17-7-11-26(2)12-8-17)19-6-5-18(28-3)15-20(19)24-22/h5-6,15-17H,4,7-14H2,1-3H3,(H,23,24)

AuxInfo 1/1/N:20,21,22,10,2,1,11,12,14,13,15,16,18,17,3,4,19,8,5,6,7,9,27,23,25,26,24,28/E:(7,8)(11,12)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;d4s5;s2d3;s4;;;;s10;s10;s11;s12;;s17;s11s12;;;;s6d9;s9s13s17;s14s18s20;s15s16s21;s7s19;s8s22;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;/rC:.8707,-.4993,0;;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;5.0256,3.1769,0;5.0935,-2.5641,0;3.4604,-3.1499,0;4.2853,2.4944,0;6.0176,3.028,0;5.4329,-3.5102,0;3.7999,-4.0961,0;5.1831,.9262,0;6.1456,1.2198,0;4.109,-2.3887,0;7.5108,2.2272,0;5.1255,-5.2223,0;-.8705,2.5063,0;2.6125,1.5125,0;4.3535,1.4968,0;6.5133,2.156,0;4.7878,-4.281,0;2.5983,-1.5053,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;3.9121,-.2597,0;4.6131,3.4594,0;5.2086,3.6422,0;5.0948,-2.0641,0;5.5862,-2.479,0;3.026,-3.3975,0;3.1415,-2.7648,0;3.8067,2.3497,0;4.0372,2.9285,0;5.9812,3.5266,0;6.496,3.1733,0;5.8666,-3.2614,0;5.7541,-3.8934,0;3.7956,-4.5961,0;3.3069,-4.1797,0;5.4316,.4923,0;4.8153,.5875,0;6.6399,1.1447,0;6.1819,.7211,0;4.2817,-1.9195,0;7.4752,2.726,0;7.5464,1.7285,0;8.0095,2.2629,0;5.5962,-5.0534,0;4.6549,-5.3911,0;5.2944,-5.6929,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;2.1639,-1.7529,0;

Duplicates CHEMBL5196210_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196210_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196210_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196210_p0.sdf

Formula	C₂₂H₃₃N₅O
MW	383.54
InChIKey	OMNCQVAKBJSWKH-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	2.9052
PSA	43.87
MR	127.34
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.90032
PM7_Total_Energy_ev	-4373.08643
PM7_Electronic_Energy_ev	-39652.94789
PM7_Dipole_Debye	5.22947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.83
PM7_LUMO_Energy_ev	-0.169
PM7_COSMO_Area_square_ang	420.95
PM7_COSMO_Volue_cubic_ang	484.09
PM7_Electron_Affinity_ev	0.169
PM7_Ionization_Energy_ev	7.83
PM7_Energy_Gap_ev	7.661
PM7_Global_Hardness_ev	3.8305
PM7_Global_Softness_ev	0.26106252447461165
PM7_Chemical_Potential_ev	-3.9995
PM7_Electronigativity_ev	3.9995
PM7_Back_Donation_Energy_ev	-0.957625
PM7_Electrophilicity_ev	2.0879781033807596
OPENEYE_Name	7-methoxy-2-[(4~{S})-4-methyl-1,4-diazepan-1-yl]-~{N}-(1-methyl-4-piperidyl)quinolin-4-amine
SMILES	c1cc(cc2c1c(cc(n2)N3CCCN(CC3)C)NC4CCN(CC4)C)OC
Canonical_SMILES	COc1ccc2c(c1)nc(cc2NC1CCN(CC1)C)N1CCCN(CC1)C
InChI	1/C22H33N5O/c1-25-9-4-10-27(14-13-25)22-16-21(23-17-7-11-26(2)12-8-17)19-6-5-18(28-3)15-20(19)24-22/h5-6,15-17H,4,7-14H2,1-3H3,(H,23,24)/f/h23H
InChI_3D	1S/C22H33N5O/c1-25-9-4-10-27(14-13-25)22-16-21(23-17-7-11-26(2)12-8-17)19-6-5-18(28-3)15-20(19)24-22/h5-6,15-17H,4,7-14H2,1-3H3,(H,23,24)
AuxInfo	1/1/N:20,21,22,10,2,1,11,12,14,13,15,16,18,17,3,4,19,8,5,6,7,9,27,23,25,26,24,28/E:(7,8)(11,12)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;d4s5;s2d3;s4;;;;s10;s10;s11;s12;;s17;s11s12;;;;s6d9;s9s13s17;s14s18s20;s15s16s21;s7s19;s8s22;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;/rC:.8707,-.4993,0;;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;5.0256,3.1769,0;5.0935,-2.5641,0;3.4604,-3.1499,0;4.2853,2.4944,0;6.0176,3.028,0;5.4329,-3.5102,0;3.7999,-4.0961,0;5.1831,.9262,0;6.1456,1.2198,0;4.109,-2.3887,0;7.5108,2.2272,0;5.1255,-5.2223,0;-.8705,2.5063,0;2.6125,1.5125,0;4.3535,1.4968,0;6.5133,2.156,0;4.7878,-4.281,0;2.5983,-1.5053,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;3.9121,-.2597,0;4.6131,3.4594,0;5.2086,3.6422,0;5.0948,-2.0641,0;5.5862,-2.479,0;3.026,-3.3975,0;3.1415,-2.7648,0;3.8067,2.3497,0;4.0372,2.9285,0;5.9812,3.5266,0;6.496,3.1733,0;5.8666,-3.2614,0;5.7541,-3.8934,0;3.7956,-4.5961,0;3.3069,-4.1797,0;5.4316,.4923,0;4.8153,.5875,0;6.6399,1.1447,0;6.1819,.7211,0;4.2817,-1.9195,0;7.4752,2.726,0;7.5464,1.7285,0;8.0095,2.2629,0;5.5962,-5.0534,0;4.6549,-5.3911,0;5.2944,-5.6929,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5196210_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196210_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196210_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196210_p0.sdf