CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194762_t1 (2537400)

Formula C₁₉H₂₁N₃O₄

MW 355.39

InChIKey HRHPYDAPSYZZJO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 1.8032

PSA 82.78

MR 101.024

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.93667

PM7_Total_Energy_ev -4355.5697

PM7_Electronic_Energy_ev -35519.59909

PM7_Dipole_Debye 3.94706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev -0.687

PM7_COSMO_Area_square_ang 364.3

PM7_COSMO_Volue_cubic_ang 425.02

PM7_Electron_Affinity_ev 0.687

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 7.964

PM7_Global_Hardness_ev 3.982

PM7_Global_Softness_ev 0.25113008538422904

PM7_Chemical_Potential_ev -4.669

PM7_Electronigativity_ev 4.669

PM7_Back_Donation_Energy_ev -0.9955

PM7_Electrophilicity_ev 2.737262807634355

OPENEYE_Name dimethyl (3~{S},4~{R})-2,6-dimethyl-4-(1-methylindazol-5-yl)-3,4-dihydropyridine-3,5-dicarboxylate

SMILES c1cc2c(cc1C3C(C(=NC(=C3C(=O)OC)C)C)C(=O)OC)cnn2C

Canonical_SMILES COC(=O)[C@@H]1C(=NC(=C([C@H]1c1ccc2c(c1)cnn2C)C(=O)OC)C)C

InChI 1/C19H21N3O4/c1-10-15(18(23)25-4)17(16(11(2)21-10)19(24)26-5)12-6-7-14-13(8-12)9-20-22(14)3/h6-9,15,17H,1-5H3

InChI_3D 1S/C19H21N3O4/c1-10-15(18(23)25-4)17(16(11(2)21-10)19(24)26-5)12-6-7-14-13(8-12)9-20-22(14)3/h6-9,15,17H,1-5H3/t15-,17+/m1/s1

AuxInfo 1/0/N:15,16,17,18,19,1,2,3,4,10,11,6,5,7,8,9,14,12,13,20,22,21,23,24,25,26/rA:47cCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3s4;s1d3;s2d5;;;s8;d9;s8;s9;s6s8s9;s10;s11;;;;d4;s7s17s20;d10s11;d12;d13;s12s18;s13s19;s1;s2;s3;s4;s8;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:0,1.0058,0;.868,1.5137,0;.868,-.4979,0;2.6938,-.3126,0;1.736,-.0013,0;;1.736,1.0058,0;-1.2069,.4387,0;-1.5041,-1.2707,0;-2.1972,.6109,0;-2.4944,-1.0985,0;-1.2093,2.1887,0;-1.1585,-2.209,0;-.8653,-.5012,0;-2.5387,1.5508,0;-3.1331,-1.8679,0;3.0029,2.2678,0;-2.0774,3.6875,0;.1726,-3.3173,0;3.2858,.5022,0;2.6938,1.3168,0;-2.846,-.1568,0;-.344,2.6899,0;-1.7983,-2.9775,0;-2.076,2.6875,0;-.173,-2.3789,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;2.8483,-.7881,0;-.7145,.5257,0;-.5427,-.8832,0;-3.0086,1.3801,0;-2.7094,2.0207,0;-2.0687,1.7215,0;-3.5179,-1.5486,0;-2.7484,-2.1873,0;-3.4525,-2.2526,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-2.5774,3.6868,0;-1.5774,3.6882,0;-2.0781,4.1875,0;.6418,-3.1445,0;-.2966,-3.4901,0;.3454,-3.7865,0;

Duplicates CHEMBL5194762_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194762_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194762_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194762_t1.sdf

Formula	C₁₉H₂₁N₃O₄
MW	355.39
InChIKey	HRHPYDAPSYZZJO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	1.8032
PSA	82.78
MR	101.024
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.93667
PM7_Total_Energy_ev	-4355.5697
PM7_Electronic_Energy_ev	-35519.59909
PM7_Dipole_Debye	3.94706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	-0.687
PM7_COSMO_Area_square_ang	364.3
PM7_COSMO_Volue_cubic_ang	425.02
PM7_Electron_Affinity_ev	0.687
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	7.964
PM7_Global_Hardness_ev	3.982
PM7_Global_Softness_ev	0.25113008538422904
PM7_Chemical_Potential_ev	-4.669
PM7_Electronigativity_ev	4.669
PM7_Back_Donation_Energy_ev	-0.9955
PM7_Electrophilicity_ev	2.737262807634355
OPENEYE_Name	dimethyl (3~{S},4~{R})-2,6-dimethyl-4-(1-methylindazol-5-yl)-3,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1cc2c(cc1C3C(C(=NC(=C3C(=O)OC)C)C)C(=O)OC)cnn2C
Canonical_SMILES	COC(=O)[C@@H]1C(=NC(=C([C@H]1c1ccc2c(c1)cnn2C)C(=O)OC)C)C
InChI	1/C19H21N3O4/c1-10-15(18(23)25-4)17(16(11(2)21-10)19(24)26-5)12-6-7-14-13(8-12)9-20-22(14)3/h6-9,15,17H,1-5H3
InChI_3D	1S/C19H21N3O4/c1-10-15(18(23)25-4)17(16(11(2)21-10)19(24)26-5)12-6-7-14-13(8-12)9-20-22(14)3/h6-9,15,17H,1-5H3/t15-,17+/m1/s1
AuxInfo	1/0/N:15,16,17,18,19,1,2,3,4,10,11,6,5,7,8,9,14,12,13,20,22,21,23,24,25,26/rA:47cCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3s4;s1d3;s2d5;;;s8;d9;s8;s9;s6s8s9;s10;s11;;;;d4;s7s17s20;d10s11;d12;d13;s12s18;s13s19;s1;s2;s3;s4;s8;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:0,1.0058,0;.868,1.5137,0;.868,-.4979,0;2.6938,-.3126,0;1.736,-.0013,0;;1.736,1.0058,0;-1.2069,.4387,0;-1.5041,-1.2707,0;-2.1972,.6109,0;-2.4944,-1.0985,0;-1.2093,2.1887,0;-1.1585,-2.209,0;-.8653,-.5012,0;-2.5387,1.5508,0;-3.1331,-1.8679,0;3.0029,2.2678,0;-2.0774,3.6875,0;.1726,-3.3173,0;3.2858,.5022,0;2.6938,1.3168,0;-2.846,-.1568,0;-.344,2.6899,0;-1.7983,-2.9775,0;-2.076,2.6875,0;-.173,-2.3789,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;2.8483,-.7881,0;-.7145,.5257,0;-.5427,-.8832,0;-3.0086,1.3801,0;-2.7094,2.0207,0;-2.0687,1.7215,0;-3.5179,-1.5486,0;-2.7484,-2.1873,0;-3.4525,-2.2526,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;-2.5774,3.6868,0;-1.5774,3.6882,0;-2.0781,4.1875,0;.6418,-3.1445,0;-.2966,-3.4901,0;.3454,-3.7865,0;
Duplicates	CHEMBL5194762_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194762_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194762_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194762_t1.sdf