CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191760_s0_p0 (2534098)

Formula C₂₁H₂₂N₂O₃

MW 350.42

InChIKey HUNVNLOJYDAIBW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 3.6322

PSA 72.8

MR 109.312

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.44421

PM7_Total_Energy_ev -4134.40108

PM7_Electronic_Energy_ev -33931.02303

PM7_Dipole_Debye 5.84543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.58

PM7_LUMO_Energy_ev -0.452

PM7_COSMO_Area_square_ang 360.03

PM7_COSMO_Volue_cubic_ang 420.21

PM7_Electron_Affinity_ev 0.452

PM7_Ionization_Energy_ev 8.58

PM7_Energy_Gap_ev 8.128

PM7_Global_Hardness_ev 4.064

PM7_Global_Softness_ev 0.24606299212598426

PM7_Chemical_Potential_ev -4.516

PM7_Electronigativity_ev 4.516

PM7_Back_Donation_Energy_ev -1.016

PM7_Electrophilicity_ev 2.5091358267716535

OPENEYE_Name (2~{S})-5,7-dihydroxy-8-[(1~{R})-1-methyl-3,6-dihydro-2~{H}-pyridin-4-yl]-2-phenyl-2,3-dihydro-1~{H}-quinolin-4-one

SMILES c1ccc(cc1)C2CC(=O)c3c(c(c(cc3O)O)C4=CCN(CC4)C)N2

Canonical_SMILES CN1CCC(=CC1)c1c(O)cc(c2c1N[C@@H](CC2=O)c1ccccc1)O

InChI 1/C21H22N2O3/c1-23-9-7-14(8-10-23)19-17(25)12-18(26)20-16(24)11-15(22-21(19)20)13-5-3-2-4-6-13/h2-7,12,15,22,25-26H,8-11H2,1H3

InChI_3D 1S/C21H22N2O3/c1-23-9-7-14(8-10-23)19-17(25)12-18(26)20-16(24)11-15(22-21(19)20)13-5-3-2-4-6-13/h2-7,12,15,22,25-26H,8-11H2,1H3/t15-/m0/s1

AuxInfo 1/0/N:21,1,2,3,4,5,13,17,16,19,18,6,9,14,20,15,11,12,7,8,10,22,23,24,25,26/E:(3,4)(5,6)/rA:48cCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d7s8;d6s7;s6d8;;s7d13;s8;s13;s14;s15;s17;s9s18;;s10s20;s16s19s21;d15;s11;s12;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s25;s26;/rC:7.1848,.33,0;6.5404,-.4347,0;6.8502,1.2724,0;5.5513,-.2553,0;5.8611,1.4519,0;;.8707,1.5185,0;1.7371,0,0;5.2067,.6889,0;1.7414,1.0089,0;0,1.0089,0;.8707,-.4993,0;1.7382,3.766,0;.8707,3.2685,0;2.6039,-.5053,0;1.7382,4.7712,0;.0032,3.766,0;3.4805,-.0073,0;.0032,4.7712,0;3.4848,1.0014,0;.8707,6.2789,0;2.6125,1.5125,0;.8707,5.2789,0;2.5983,-1.5053,0;-.8675,1.5063,0;.8718,-1.4993,0;7.6767,.2407,0;6.7097,-.9052,0;7.174,1.6533,0;5.2292,-.6376,0;5.6938,1.923,0;-.4326,-.2506,0;2.1708,3.5154,0;2.2304,4.6834,0;1.9111,5.2404,0;-.4893,3.8523,0;-.1669,3.2958,0;3.9733,.077,0;3.6487,-.4782,0;-.1697,5.2404,0;-.489,4.6834,0;3.6585,1.4703,0;1.3707,6.2789,0;.3707,6.2789,0;.8707,6.7789,0;2.614,2.0125,0;-1.2998,1.2551,0;1.305,-1.7488,0;

Duplicates CHEMBL5191760_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191760_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191760_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191760_s0_p0.sdf

Formula	C₂₁H₂₂N₂O₃
MW	350.42
InChIKey	HUNVNLOJYDAIBW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	3.6322
PSA	72.8
MR	109.312
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.44421
PM7_Total_Energy_ev	-4134.40108
PM7_Electronic_Energy_ev	-33931.02303
PM7_Dipole_Debye	5.84543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.58
PM7_LUMO_Energy_ev	-0.452
PM7_COSMO_Area_square_ang	360.03
PM7_COSMO_Volue_cubic_ang	420.21
PM7_Electron_Affinity_ev	0.452
PM7_Ionization_Energy_ev	8.58
PM7_Energy_Gap_ev	8.128
PM7_Global_Hardness_ev	4.064
PM7_Global_Softness_ev	0.24606299212598426
PM7_Chemical_Potential_ev	-4.516
PM7_Electronigativity_ev	4.516
PM7_Back_Donation_Energy_ev	-1.016
PM7_Electrophilicity_ev	2.5091358267716535
OPENEYE_Name	(2~{S})-5,7-dihydroxy-8-[(1~{R})-1-methyl-3,6-dihydro-2~{H}-pyridin-4-yl]-2-phenyl-2,3-dihydro-1~{H}-quinolin-4-one
SMILES	c1ccc(cc1)C2CC(=O)c3c(c(c(cc3O)O)C4=CCN(CC4)C)N2
Canonical_SMILES	CN1CCC(=CC1)c1c(O)cc(c2c1N[C@@H](CC2=O)c1ccccc1)O
InChI	1/C21H22N2O3/c1-23-9-7-14(8-10-23)19-17(25)12-18(26)20-16(24)11-15(22-21(19)20)13-5-3-2-4-6-13/h2-7,12,15,22,25-26H,8-11H2,1H3
InChI_3D	1S/C21H22N2O3/c1-23-9-7-14(8-10-23)19-17(25)12-18(26)20-16(24)11-15(22-21(19)20)13-5-3-2-4-6-13/h2-7,12,15,22,25-26H,8-11H2,1H3/t15-/m0/s1
AuxInfo	1/0/N:21,1,2,3,4,5,13,17,16,19,18,6,9,14,20,15,11,12,7,8,10,22,23,24,25,26/E:(3,4)(5,6)/rA:48cCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d7s8;d6s7;s6d8;;s7d13;s8;s13;s14;s15;s17;s9s18;;s10s20;s16s19s21;d15;s11;s12;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s25;s26;/rC:7.1848,.33,0;6.5404,-.4347,0;6.8502,1.2724,0;5.5513,-.2553,0;5.8611,1.4519,0;;.8707,1.5185,0;1.7371,0,0;5.2067,.6889,0;1.7414,1.0089,0;0,1.0089,0;.8707,-.4993,0;1.7382,3.766,0;.8707,3.2685,0;2.6039,-.5053,0;1.7382,4.7712,0;.0032,3.766,0;3.4805,-.0073,0;.0032,4.7712,0;3.4848,1.0014,0;.8707,6.2789,0;2.6125,1.5125,0;.8707,5.2789,0;2.5983,-1.5053,0;-.8675,1.5063,0;.8718,-1.4993,0;7.6767,.2407,0;6.7097,-.9052,0;7.174,1.6533,0;5.2292,-.6376,0;5.6938,1.923,0;-.4326,-.2506,0;2.1708,3.5154,0;2.2304,4.6834,0;1.9111,5.2404,0;-.4893,3.8523,0;-.1669,3.2958,0;3.9733,.077,0;3.6487,-.4782,0;-.1697,5.2404,0;-.489,4.6834,0;3.6585,1.4703,0;1.3707,6.2789,0;.3707,6.2789,0;.8707,6.7789,0;2.614,2.0125,0;-1.2998,1.2551,0;1.305,-1.7488,0;
Duplicates	CHEMBL5191760_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191760_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191760_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191760_s0_p0.sdf