CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192776_p7 (2535206)

Formula C₁₉H₂₀N₃O₂

MW 322.39

InChIKey LYKQUCYQCVYXBB-LWKFNDEQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 3.1071

PSA 62.72

MR 97.8567

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.31452

PM7_Total_Energy_ev -3744.56391

PM7_Electronic_Energy_ev -29666.59369

PM7_Dipole_Debye 15.74691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.46

PM7_LUMO_Energy_ev -3.825

PM7_COSMO_Area_square_ang 333.88

PM7_COSMO_Volue_cubic_ang 397.18

PM7_Electron_Affinity_ev 3.825

PM7_Ionization_Energy_ev 11.46

PM7_Energy_Gap_ev 7.635

PM7_Global_Hardness_ev 3.8175

PM7_Global_Softness_ev 0.26195153896529144

PM7_Chemical_Potential_ev -7.6425

PM7_Electronigativity_ev 7.6425

PM7_Back_Donation_Energy_ev -0.954375

PM7_Electrophilicity_ev 7.650007367387033

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

SMILES c1cc(cc(c1)O)Cn2c(c3c(n2)C[NH+](C3)C)c4ccc(cc4)O

Canonical_SMILES Oc1ccc(cc1)c1n(Cc2cccc(c2)O)nc2c1C[N@H+](C2)C

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/p+1/fC19H20N3O2/h21H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHH/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;s22;/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;4.3786,-1.1981,0;-.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;4.715,-.8283,0;4.7484,-1.5346,0;4.0421,-1.568,0;-.9949,.51,0;-1.005,-.4899,0;-1.0924,4.7385,0;-4.4925,1.7842,0;3.4572,.3121,0;

Duplicates CHEMBL5192776_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192776_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192776_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192776_p7.sdf

Formula	C₁₉H₂₀N₃O₂
MW	322.39
InChIKey	LYKQUCYQCVYXBB-LWKFNDEQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	3.1071
PSA	62.72
MR	97.8567
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.31452
PM7_Total_Energy_ev	-3744.56391
PM7_Electronic_Energy_ev	-29666.59369
PM7_Dipole_Debye	15.74691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.46
PM7_LUMO_Energy_ev	-3.825
PM7_COSMO_Area_square_ang	333.88
PM7_COSMO_Volue_cubic_ang	397.18
PM7_Electron_Affinity_ev	3.825
PM7_Ionization_Energy_ev	11.46
PM7_Energy_Gap_ev	7.635
PM7_Global_Hardness_ev	3.8175
PM7_Global_Softness_ev	0.26195153896529144
PM7_Chemical_Potential_ev	-7.6425
PM7_Electronigativity_ev	7.6425
PM7_Back_Donation_Energy_ev	-0.954375
PM7_Electrophilicity_ev	7.650007367387033
OPENEYE_Name	3-[[(5~{R})-3-(4-hydroxyphenyl)-5-methyl-5,6-dihydro-4~{H}-pyrrolo[3,4-c]pyrazol-5-ium-2-yl]methyl]phenol
SMILES	c1cc(cc(c1)O)Cn2c(c3c(n2)C[NH+](C3)C)c4ccc(cc4)O
Canonical_SMILES	Oc1ccc(cc1)c1n(Cc2cccc(c2)O)nc2c1C[N@H+](C2)C
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/p+1/fC19H20N3O2/h21H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHH/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;s22;/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;4.3786,-1.1981,0;-.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;4.715,-.8283,0;4.7484,-1.5346,0;4.0421,-1.568,0;-.9949,.51,0;-1.005,-.4899,0;-1.0924,4.7385,0;-4.4925,1.7842,0;3.4572,.3121,0;
Duplicates	CHEMBL5192776_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192776_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192776_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192776_p7.sdf