CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194762_t0 (2537399)

Formula C₁₉H₂₁N₃O₄

MW 355.39

InChIKey CCIZLNJTQPBDJE-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 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 2.4829

PSA 82.45

MR 100.256

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.22146

PM7_Total_Energy_ev -4355.82347

PM7_Electronic_Energy_ev -35719.66532

PM7_Dipole_Debye 4.38327

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.341

PM7_LUMO_Energy_ev -0.23

PM7_COSMO_Area_square_ang 360.12

PM7_COSMO_Volue_cubic_ang 424.64

PM7_Electron_Affinity_ev 0.23

PM7_Ionization_Energy_ev 8.341

PM7_Energy_Gap_ev 8.111

PM7_Global_Hardness_ev 4.0555

PM7_Global_Softness_ev 0.24657872025644187

PM7_Chemical_Potential_ev -4.2855

PM7_Electronigativity_ev 4.2855

PM7_Back_Donation_Energy_ev -1.013875

PM7_Electrophilicity_ev 2.2642720071507827

OPENEYE_Name dimethyl 2,6-dimethyl-4-(1-methylindazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate

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

Canonical_SMILES COC(=O)C1=C(C)NC(=C([C@H]1c1ccc2c(c1)cnn2C)C(=O)OC)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/h6-9,17,21H,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/h6-9,17,21H,1-5H3

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/E:(1,2)(4,5)(10,11)(15,16)(18,19)(23,24)(25,26)/rA:47nCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3s4;s1d3;s2d5;;;d8;d9;s8;s9;s6s8s9;s10;s11;;;;d4;s7s17s20;s10s11;d12;d13;s12s18;s13s19;s1;s2;s3;s4;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/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;-1.5041,-1.2707,0;-1.2069,.4387,0;-2.4944,-1.0985,0;-2.1972,.6109,0;-1.1585,-2.209,0;-.0832,1.7803,0;-.8653,-.5012,0;-3.1331,-1.8679,0;-2.5387,1.5508,0;3.0029,2.2678,0;.1726,-3.3173,0;.216,3.4863,0;3.2858,.5022,0;2.6938,1.3168,0;-2.846,-.1568,0;-1.7983,-2.9775,0;.9018,1.6076,0;-.173,-2.3789,0;-.4261,2.7197,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;2.8483,-.7881,0;-.5427,-.8832,0;-3.5179,-1.5486,0;-2.7484,-2.1873,0;-3.4525,-2.2526,0;-3.0086,1.3801,0;-2.0687,1.7215,0;-2.7094,2.0207,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;.6418,-3.1445,0;-.2966,-3.4901,0;.3454,-3.7865,0;-.1673,3.8074,0;.537,3.8696,0;.5993,3.1653,0;-3.3386,-.0711,0;

Duplicates CHEMBL5194762_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194762_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194762_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194762_t0.sdf

Formula	C₁₉H₂₁N₃O₄
MW	355.39
InChIKey	CCIZLNJTQPBDJE-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	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	2.4829
PSA	82.45
MR	100.256
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.22146
PM7_Total_Energy_ev	-4355.82347
PM7_Electronic_Energy_ev	-35719.66532
PM7_Dipole_Debye	4.38327
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.341
PM7_LUMO_Energy_ev	-0.23
PM7_COSMO_Area_square_ang	360.12
PM7_COSMO_Volue_cubic_ang	424.64
PM7_Electron_Affinity_ev	0.23
PM7_Ionization_Energy_ev	8.341
PM7_Energy_Gap_ev	8.111
PM7_Global_Hardness_ev	4.0555
PM7_Global_Softness_ev	0.24657872025644187
PM7_Chemical_Potential_ev	-4.2855
PM7_Electronigativity_ev	4.2855
PM7_Back_Donation_Energy_ev	-1.013875
PM7_Electrophilicity_ev	2.2642720071507827
OPENEYE_Name	dimethyl 2,6-dimethyl-4-(1-methylindazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES	c1cc2c(cc1C3C(=C(NC(=C3C(=O)OC)C)C)C(=O)OC)cnn2C
Canonical_SMILES	COC(=O)C1=C(C)NC(=C([C@H]1c1ccc2c(c1)cnn2C)C(=O)OC)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/h6-9,17,21H,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/h6-9,17,21H,1-5H3
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/E:(1,2)(4,5)(10,11)(15,16)(18,19)(23,24)(25,26)/rA:47nCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3s4;s1d3;s2d5;;;d8;d9;s8;s9;s6s8s9;s10;s11;;;;d4;s7s17s20;s10s11;d12;d13;s12s18;s13s19;s1;s2;s3;s4;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;/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;-1.5041,-1.2707,0;-1.2069,.4387,0;-2.4944,-1.0985,0;-2.1972,.6109,0;-1.1585,-2.209,0;-.0832,1.7803,0;-.8653,-.5012,0;-3.1331,-1.8679,0;-2.5387,1.5508,0;3.0029,2.2678,0;.1726,-3.3173,0;.216,3.4863,0;3.2858,.5022,0;2.6938,1.3168,0;-2.846,-.1568,0;-1.7983,-2.9775,0;.9018,1.6076,0;-.173,-2.3789,0;-.4261,2.7197,0;-.4337,1.2545,0;.868,2.0137,0;.8677,-.9979,0;2.8483,-.7881,0;-.5427,-.8832,0;-3.5179,-1.5486,0;-2.7484,-2.1873,0;-3.4525,-2.2526,0;-3.0086,1.3801,0;-2.0687,1.7215,0;-2.7094,2.0207,0;2.5273,2.4224,0;3.4784,2.1133,0;3.1574,2.7434,0;.6418,-3.1445,0;-.2966,-3.4901,0;.3454,-3.7865,0;-.1673,3.8074,0;.537,3.8696,0;.5993,3.1653,0;-3.3386,-.0711,0;
Duplicates	CHEMBL5194762_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194762_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194762_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194762_t0.sdf