CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192776_p0 (2535205)

Formula C₁₉H₁₉N₃O₂

MW 321.38

InChIKey LYKQUCYQCVYXBB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 2.8929

PSA 61.52

MR 96.894

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.45267

PM7_Total_Energy_ev -3737.21329

PM7_Electronic_Energy_ev -29320.8015

PM7_Dipole_Debye 4.52066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.566

PM7_LUMO_Energy_ev -0.284

PM7_COSMO_Area_square_ang 330.26

PM7_COSMO_Volue_cubic_ang 393.45

PM7_Electron_Affinity_ev 0.284

PM7_Ionization_Energy_ev 8.566

PM7_Energy_Gap_ev 8.282

PM7_Global_Hardness_ev 4.141

PM7_Global_Softness_ev 0.24148756339048538

PM7_Chemical_Potential_ev -4.425

PM7_Electronigativity_ev 4.425

PM7_Back_Donation_Energy_ev -1.03525

PM7_Electrophilicity_ev 2.3642387104564113

OPENEYE_Name 3-[[(5~{R})-3-(4-hydroxyphenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol

SMILES c1cc(cc(c1)O)Cn2c(c3c(n2)CN(C3)C)c4ccc(cc4)O

Canonical_SMILES CN1Cc2c(C1)c(n(n2)Cc1cccc(c1)O)c1ccc(cc1)O

InChI 1/C19H19N3O2/c1-21-11-17-18(12-21)20-22(10-13-3-2-4-16(24)9-13)19(17)14-5-7-15(23)8-6-14/h2-9,23-24H,10-12H2,1H3

InChI_3D 1S/C19H19N3O2/c1-21-11-17-18(12-21)20-22(10-13-3-2-4-16(24)9-13)19(17)14-5-7-15(23)8-6-14/h2-9,23-24H,10-12H2,1H3

AuxInfo 1/0/N:18,1,4,5,2,3,6,7,8,19,16,17,11,9,12,13,10,15,14,20,22,21,23,24/E:(5,6)(7,8)/rA:43cCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;;s4d8;s6d7;d5s8;s9d10;s10;s10;s15;;s11;d15;s14s19s20;s16s17s18;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s18;s19;s19;s23;s24;/rC:-3.5099,-.8344,0;-.6799,1.9722,0;.9755,2.4916,0;-2.5099,-.8401,0;-4.005,.0405,0;-.9808,2.9313,0;.6746,3.4507,0;-2.495,.895,0;.2967,1.7572,0;1.544,.4845,0;-1.9999,.0201,0;-.3051,3.6755,0;-3.5,.9096,0;.5961,.8031,0;1.5339,-.5155,0;2.4969,.796,0;2.4888,-.8311,0;4.084,-.0256,0;-.9999,.0101,0;.5797,-.8148,0;;3.084,-.0206,0;-.6044,4.6296,0;-3.9925,1.7799,0;-3.763,-1.2656,0;-1.0177,1.6036,0;1.4634,2.382,0;-2.2636,-1.2752,0;-4.5049,.0433,0;-1.4691,3.0388,0;1.014,3.8179,0;-2.24,1.3251,0;2.2937,1.2529,0;2.9306,1.0448,0;2.9205,-1.0833,0;2.2831,-1.2868,0;4.0865,.4744,0;4.0815,-.5256,0;4.584,-.0282,0;-.9949,.51,0;-1.005,-.4899,0;-1.0924,4.7385,0;-4.4925,1.7842,0;

Duplicates CHEMBL5192776_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192776_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192776_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192776_p0.sdf

Formula	C₁₉H₁₉N₃O₂
MW	321.38
InChIKey	LYKQUCYQCVYXBB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	2.8929
PSA	61.52
MR	96.894
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.45267
PM7_Total_Energy_ev	-3737.21329
PM7_Electronic_Energy_ev	-29320.8015
PM7_Dipole_Debye	4.52066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.566
PM7_LUMO_Energy_ev	-0.284
PM7_COSMO_Area_square_ang	330.26
PM7_COSMO_Volue_cubic_ang	393.45
PM7_Electron_Affinity_ev	0.284
PM7_Ionization_Energy_ev	8.566
PM7_Energy_Gap_ev	8.282
PM7_Global_Hardness_ev	4.141
PM7_Global_Softness_ev	0.24148756339048538
PM7_Chemical_Potential_ev	-4.425
PM7_Electronigativity_ev	4.425
PM7_Back_Donation_Energy_ev	-1.03525
PM7_Electrophilicity_ev	2.3642387104564113
OPENEYE_Name	3-[[(5~{R})-3-(4-hydroxyphenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]phenol
SMILES	c1cc(cc(c1)O)Cn2c(c3c(n2)CN(C3)C)c4ccc(cc4)O
Canonical_SMILES	CN1Cc2c(C1)c(n(n2)Cc1cccc(c1)O)c1ccc(cc1)O
InChI	1/C19H19N3O2/c1-21-11-17-18(12-21)20-22(10-13-3-2-4-16(24)9-13)19(17)14-5-7-15(23)8-6-14/h2-9,23-24H,10-12H2,1H3
InChI_3D	1S/C19H19N3O2/c1-21-11-17-18(12-21)20-22(10-13-3-2-4-16(24)9-13)19(17)14-5-7-15(23)8-6-14/h2-9,23-24H,10-12H2,1H3
AuxInfo	1/0/N:18,1,4,5,2,3,6,7,8,19,16,17,11,9,12,13,10,15,14,20,22,21,23,24/E:(5,6)(7,8)/rA:43cCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;;s4d8;s6d7;d5s8;s9d10;s10;s10;s15;;s11;d15;s14s19s20;s16s17s18;s12;s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s18;s19;s19;s23;s24;/rC:-3.5099,-.8344,0;-.6799,1.9722,0;.9755,2.4916,0;-2.5099,-.8401,0;-4.005,.0405,0;-.9808,2.9313,0;.6746,3.4507,0;-2.495,.895,0;.2967,1.7572,0;1.544,.4845,0;-1.9999,.0201,0;-.3051,3.6755,0;-3.5,.9096,0;.5961,.8031,0;1.5339,-.5155,0;2.4969,.796,0;2.4888,-.8311,0;4.084,-.0256,0;-.9999,.0101,0;.5797,-.8148,0;;3.084,-.0206,0;-.6044,4.6296,0;-3.9925,1.7799,0;-3.763,-1.2656,0;-1.0177,1.6036,0;1.4634,2.382,0;-2.2636,-1.2752,0;-4.5049,.0433,0;-1.4691,3.0388,0;1.014,3.8179,0;-2.24,1.3251,0;2.2937,1.2529,0;2.9306,1.0448,0;2.9205,-1.0833,0;2.2831,-1.2868,0;4.0865,.4744,0;4.0815,-.5256,0;4.584,-.0282,0;-.9949,.51,0;-1.005,-.4899,0;-1.0924,4.7385,0;-4.4925,1.7842,0;
Duplicates	CHEMBL5192776_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192776_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192776_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192776_p0.sdf