CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199076 (2542021)

Formula C₁₈H₂₀N₄O₂

MW 324.38

InChIKey ARBRHWRTXPWZGN-HPHMPNDVNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.81

logP 3.9273

PSA 107.16

MR 95.4563

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.33082

PM7_Total_Energy_ev -3816.6999

PM7_Electronic_Energy_ev -30665.65438

PM7_Dipole_Debye 6.14797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.316

PM7_LUMO_Energy_ev -0.428

PM7_COSMO_Area_square_ang 330.63

PM7_COSMO_Volue_cubic_ang 387.75

PM7_Electron_Affinity_ev 0.428

PM7_Ionization_Energy_ev 8.316

PM7_Energy_Gap_ev 7.888

PM7_Global_Hardness_ev 3.944

PM7_Global_Softness_ev 0.2535496957403651

PM7_Chemical_Potential_ev -4.372

PM7_Electronigativity_ev 4.372

PM7_Back_Donation_Energy_ev -0.986

PM7_Electrophilicity_ev 2.4232231237322517

OPENEYE_Name 2-amino-1-(3-hydroxy-2,6-dimethyl-phenyl)-5,6-dimethyl-pyrrolo[2,3-b]pyridine-3-carboxamide

SMILES c1cc(c(c(c1C)n2c3c(cc(c(n3)C)C)c(c2N)C(=O)N)C)O

Canonical_SMILES Cc1nc2n(c(c(c2cc1C)C(=O)N)N)c1c(C)ccc(c1C)O

InChI 1/C18H20N4O2/c1-8-5-6-13(23)10(3)15(8)22-16(19)14(17(20)24)12-7-9(2)11(4)21-18(12)22/h5-7,23H,19H2,1-4H3,(H2,20,24)/f/h20H2

InChI_3D 1S/C18H20N4O2/c1-8-5-6-13(23)10(3)15(8)22-16(19)14(17(20)24)12-7-9(2)11(4)21-18(12)22/h5-7,23H,19H2,1-4H3,(H2,20,24)

AuxInfo 1/1/N:15,16,17,18,1,2,3,6,7,8,11,4,10,5,9,13,14,12,21,22,19,20,24,23/F:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1;s3;;d6s8;s2d8;d7;s4;d5;s5;s6;s7;s8;s11;s11d12;s9s12s13;s13;s14;d14;s10;s1;s2;s3;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s21;s22;s22;s24;/rC:2.8712,-4.6793,0;3.8541,-4.8898,0;.868,.5079,0;1.736,0,0;2.6938,.311,0;2.5664,-3.7269,0;;4.2174,-3.1932,0;3.2345,-2.9828,0;4.5322,-4.1478,0;0,-1.0058,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0028,1.262,0;1.5886,-3.5175,0;-.8675,.4975,0;5.3865,-1.891,0;-.8653,-1.507,0;.868,-1.5037,0;2.6938,-1.3184,0;4.2858,-.5035,0;2.3337,2.0052,0;3.981,1.4699,0;5.5101,-4.3572,0;2.5356,-5.0499,0;4.0065,-5.366,0;.868,1.0079,0;1.6932,-3.0286,0;1.4839,-4.0064,0;1.0996,-3.4128,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;5.7586,-2.2251,0;5.0145,-1.557,0;5.7205,-1.519,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;4.5358,-.0705,0;4.5358,-.9365,0;2.4883,2.4807,0;1.8447,1.9013,0;5.6639,-4.833,0;

Duplicates CHEMBL5199076

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199076.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199076.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199076.sdf

Formula	C₁₈H₂₀N₄O₂
MW	324.38
InChIKey	ARBRHWRTXPWZGN-HPHMPNDVNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.81
logP	3.9273
PSA	107.16
MR	95.4563
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.33082
PM7_Total_Energy_ev	-3816.6999
PM7_Electronic_Energy_ev	-30665.65438
PM7_Dipole_Debye	6.14797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.316
PM7_LUMO_Energy_ev	-0.428
PM7_COSMO_Area_square_ang	330.63
PM7_COSMO_Volue_cubic_ang	387.75
PM7_Electron_Affinity_ev	0.428
PM7_Ionization_Energy_ev	8.316
PM7_Energy_Gap_ev	7.888
PM7_Global_Hardness_ev	3.944
PM7_Global_Softness_ev	0.2535496957403651
PM7_Chemical_Potential_ev	-4.372
PM7_Electronigativity_ev	4.372
PM7_Back_Donation_Energy_ev	-0.986
PM7_Electrophilicity_ev	2.4232231237322517
OPENEYE_Name	2-amino-1-(3-hydroxy-2,6-dimethyl-phenyl)-5,6-dimethyl-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILES	c1cc(c(c(c1C)n2c3c(cc(c(n3)C)C)c(c2N)C(=O)N)C)O
Canonical_SMILES	Cc1nc2n(c(c(c2cc1C)C(=O)N)N)c1c(C)ccc(c1C)O
InChI	1/C18H20N4O2/c1-8-5-6-13(23)10(3)15(8)22-16(19)14(17(20)24)12-7-9(2)11(4)21-18(12)22/h5-7,23H,19H2,1-4H3,(H2,20,24)/f/h20H2
InChI_3D	1S/C18H20N4O2/c1-8-5-6-13(23)10(3)15(8)22-16(19)14(17(20)24)12-7-9(2)11(4)21-18(12)22/h5-7,23H,19H2,1-4H3,(H2,20,24)
AuxInfo	1/1/N:15,16,17,18,1,2,3,6,7,8,11,4,10,5,9,13,14,12,21,22,19,20,24,23/F:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s1;s3;;d6s8;s2d8;d7;s4;d5;s5;s6;s7;s8;s11;s11d12;s9s12s13;s13;s14;d14;s10;s1;s2;s3;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s21;s22;s22;s24;/rC:2.8712,-4.6793,0;3.8541,-4.8898,0;.868,.5079,0;1.736,0,0;2.6938,.311,0;2.5664,-3.7269,0;;4.2174,-3.1932,0;3.2345,-2.9828,0;4.5322,-4.1478,0;0,-1.0058,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0028,1.262,0;1.5886,-3.5175,0;-.8675,.4975,0;5.3865,-1.891,0;-.8653,-1.507,0;.868,-1.5037,0;2.6938,-1.3184,0;4.2858,-.5035,0;2.3337,2.0052,0;3.981,1.4699,0;5.5101,-4.3572,0;2.5356,-5.0499,0;4.0065,-5.366,0;.868,1.0079,0;1.6932,-3.0286,0;1.4839,-4.0064,0;1.0996,-3.4128,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;5.7586,-2.2251,0;5.0145,-1.557,0;5.7205,-1.519,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;4.5358,-.0705,0;4.5358,-.9365,0;2.4883,2.4807,0;1.8447,1.9013,0;5.6639,-4.833,0;
Duplicates	CHEMBL5199076
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199076.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199076.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199076.sdf