CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192059_s0_p7 (2534421)

Formula C₂₀H₂₀N₃O₂

MW 334.4

InChIKey QUODCXSIDOMONK-XPEARZKNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 4.6008

PSA 84.31

MR 102.117

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.69172

PM7_Total_Energy_ev -3868.15808

PM7_Electronic_Energy_ev -28995.77055

PM7_Dipole_Debye 8.60188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.252

PM7_LUMO_Energy_ev -4.938

PM7_COSMO_Area_square_ang 369.51

PM7_COSMO_Volue_cubic_ang 402.13

PM7_Electron_Affinity_ev 4.938

PM7_Ionization_Energy_ev 11.252

PM7_Energy_Gap_ev 6.314

PM7_Global_Hardness_ev 3.157

PM7_Global_Softness_ev 0.31675641431738993

PM7_Chemical_Potential_ev -8.095

PM7_Electronigativity_ev 8.095

PM7_Back_Donation_Energy_ev -0.78925

PM7_Electrophilicity_ev 10.378369496357301

OPENEYE_Name [(5~{R})-5-[2-(4-hydroxyphenyl)ethyl]-2-(5-methyl-2-furyl)-5,6-dihydropyrrolo[3,4-b]pyridin-7-ylidene]ammonium

SMILES c1cc(nc2c1C(NC2=[NH2+])CCc3ccc(cc3)O)c4ccc(o4)C

Canonical_SMILES Oc1ccc(cc1)CC[C@H]1NC(=[NH2])c2c1ccc(n2)c1ccc(o1)C

InChI 1/C20H19N3O2/c1-12-2-11-18(25-12)17-10-8-15-16(23-20(21)19(15)22-17)9-5-13-3-6-14(24)7-4-13/h2-4,6-8,10-11,16,24H,5,9H2,1H3,(H2,21,23)/p+1/fC20H20N3O2/h23H,21H2/q+1

InChI_3D 1S/C20H20N3O2/c1-12-2-11-18(25-12)17-10-8-15-16(23-20(21)19(15)22-17)9-5-13-3-6-14(24)7-4-13/h2-4,6-8,10-11,16,23-24H,5,9,21H2,1H3/t16-/m1/s1

AuxInfo 1/1/N:18,8,2,3,19,4,5,1,20,6,7,15,10,11,9,17,12,13,14,16,22,21,23,25,24/E:(3,4)(6,7)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s7;s1;s2d3;s4d5;s6;d7s12;d9;d8;s14;s9;s15;s10;s17s19;d12s14;d16;s16s17;s13s15;s11;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s18;s18;s19;s19;s20;s20;s22;s23;s25;s22;/rC:.868,.5079,0;.174,3.8387,0;1.7591,4.5442,0;-.2348,4.757,0;1.3503,5.4625,0;;-1.7781,-1.0988,0;-2.4475,-1.8437,0;1.736,0,0;1.1688,3.7369,0;.3513,5.5736,0;0,-1.0058,0;-.8653,-1.507,0;1.736,-1.0071,0;-1.948,-2.7118,0;2.6938,-1.3184,0;2.6938,.311,0;-2.3551,-3.6252,0;1.5755,2.8233,0;1.9822,1.9098,0;.868,-1.5037,0;3.2345,-2.9828,0;3.2858,-.5036,0;-.9655,-2.5024,0;-.0554,6.4872,0;.868,1.0079,0;-.1193,3.4338,0;2.2562,4.4912,0;-.7322,4.8078,0;1.6454,5.8662,0;-.4337,.2487,0;-1.8819,-.6097,0;-2.9448,-1.7914,0;3.1268,.561,0;-2.8118,-3.4217,0;-1.8984,-3.8288,0;-2.5587,-4.0819,0;2.0323,3.0267,0;1.1187,2.62,0;1.5254,1.7064,0;2.4389,2.1131,0;3.7236,-3.0868,0;3.7858,-.5036,0;-.5526,6.5395,0;2.8999,-3.3543,0;

Duplicates CHEMBL5192059_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192059_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192059_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192059_s0_p7.sdf

Formula	C₂₀H₂₀N₃O₂
MW	334.4
InChIKey	QUODCXSIDOMONK-XPEARZKNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	4.6008
PSA	84.31
MR	102.117
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.69172
PM7_Total_Energy_ev	-3868.15808
PM7_Electronic_Energy_ev	-28995.77055
PM7_Dipole_Debye	8.60188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.252
PM7_LUMO_Energy_ev	-4.938
PM7_COSMO_Area_square_ang	369.51
PM7_COSMO_Volue_cubic_ang	402.13
PM7_Electron_Affinity_ev	4.938
PM7_Ionization_Energy_ev	11.252
PM7_Energy_Gap_ev	6.314
PM7_Global_Hardness_ev	3.157
PM7_Global_Softness_ev	0.31675641431738993
PM7_Chemical_Potential_ev	-8.095
PM7_Electronigativity_ev	8.095
PM7_Back_Donation_Energy_ev	-0.78925
PM7_Electrophilicity_ev	10.378369496357301
OPENEYE_Name	[(5~{R})-5-[2-(4-hydroxyphenyl)ethyl]-2-(5-methyl-2-furyl)-5,6-dihydropyrrolo[3,4-b]pyridin-7-ylidene]ammonium
SMILES	c1cc(nc2c1C(NC2=[NH2+])CCc3ccc(cc3)O)c4ccc(o4)C
Canonical_SMILES	Oc1ccc(cc1)CC[C@H]1NC(=[NH2])c2c1ccc(n2)c1ccc(o1)C
InChI	1/C20H19N3O2/c1-12-2-11-18(25-12)17-10-8-15-16(23-20(21)19(15)22-17)9-5-13-3-6-14(24)7-4-13/h2-4,6-8,10-11,16,24H,5,9H2,1H3,(H2,21,23)/p+1/fC20H20N3O2/h23H,21H2/q+1
InChI_3D	1S/C20H20N3O2/c1-12-2-11-18(25-12)17-10-8-15-16(23-20(21)19(15)22-17)9-5-13-3-6-14(24)7-4-13/h2-4,6-8,10-11,16,23-24H,5,9,21H2,1H3/t16-/m1/s1
AuxInfo	1/1/N:18,8,2,3,19,4,5,1,20,6,7,15,10,11,9,17,12,13,14,16,22,21,23,25,24/E:(3,4)(6,7)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s7;s1;s2d3;s4d5;s6;d7s12;d9;d8;s14;s9;s15;s10;s17s19;d12s14;d16;s16s17;s13s15;s11;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s18;s18;s19;s19;s20;s20;s22;s23;s25;s22;/rC:.868,.5079,0;.174,3.8387,0;1.7591,4.5442,0;-.2348,4.757,0;1.3503,5.4625,0;;-1.7781,-1.0988,0;-2.4475,-1.8437,0;1.736,0,0;1.1688,3.7369,0;.3513,5.5736,0;0,-1.0058,0;-.8653,-1.507,0;1.736,-1.0071,0;-1.948,-2.7118,0;2.6938,-1.3184,0;2.6938,.311,0;-2.3551,-3.6252,0;1.5755,2.8233,0;1.9822,1.9098,0;.868,-1.5037,0;3.2345,-2.9828,0;3.2858,-.5036,0;-.9655,-2.5024,0;-.0554,6.4872,0;.868,1.0079,0;-.1193,3.4338,0;2.2562,4.4912,0;-.7322,4.8078,0;1.6454,5.8662,0;-.4337,.2487,0;-1.8819,-.6097,0;-2.9448,-1.7914,0;3.1268,.561,0;-2.8118,-3.4217,0;-1.8984,-3.8288,0;-2.5587,-4.0819,0;2.0323,3.0267,0;1.1187,2.62,0;1.5254,1.7064,0;2.4389,2.1131,0;3.7236,-3.0868,0;3.7858,-.5036,0;-.5526,6.5395,0;2.8999,-3.3543,0;
Duplicates	CHEMBL5192059_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192059_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192059_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192059_s0_p7.sdf