CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195871 (2538613)

Formula C₁₉H₂₁N₃O₄

MW 355.39

InChIKey FOLPEKCAVASCEI-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.7098

PSA 89.55

MR 96.3579

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.99995

PM7_Total_Energy_ev -4356.87394

PM7_Electronic_Energy_ev -33250.05387

PM7_Dipole_Debye 2.91911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.077

PM7_LUMO_Energy_ev -0.524

PM7_COSMO_Area_square_ang 371.88

PM7_COSMO_Volue_cubic_ang 416.87

PM7_Electron_Affinity_ev 0.524

PM7_Ionization_Energy_ev 9.077

PM7_Energy_Gap_ev 8.553

PM7_Global_Hardness_ev 4.2765

PM7_Global_Softness_ev 0.233836080907284

PM7_Chemical_Potential_ev -4.8005

PM7_Electronigativity_ev 4.8005

PM7_Back_Donation_Energy_ev -1.069125

PM7_Electrophilicity_ev 2.694352887875599

OPENEYE_Name ~{N}-[(1~{S})-2-methyl-1-(3-pyridylcarbamoyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

SMILES c1cc(cnc1)NC(=O)C(C(C)C)NC(=O)c2ccc3c(c2)OCCO3

Canonical_SMILES CC([C@@H](C(=O)Nc1cccnc1)NC(=O)c1ccc2c(c1)OCCO2)C

InChI 1/C19H21N3O4/c1-12(2)17(19(24)21-14-4-3-7-20-11-14)22-18(23)13-5-6-15-16(10-13)26-9-8-25-15/h3-7,10-12,17H,8-9H2,1-2H3,(H,21,24)(H,22,23)/f/h21-22H

InChI_3D 1S/C19H21N3O4/c1-12(2)17(19(24)21-14-4-3-7-20-11-14)22-18(23)13-5-6-15-16(10-13)26-9-8-25-15/h3-7,10-12,17H,8-9H2,1-2H3,(H,21,24)(H,22,23)/t17-/m0/s1

AuxInfo 1/1/N:16,17,1,3,2,4,6,14,15,5,7,19,8,9,10,11,18,12,13,20,21,22,23,24,25,26/E:(1,2)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;;s2d5;s3d7;s4;s5d10;s8;;;s14;;;s13;s16s17s18;d6s7;s9s13;s12s18;d12;d13;s10s14;s11s15;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s21;s22;/rC:-.8675,.4975,0;2.5932,-4.9748,0;;2.093,-5.847,0;1.0924,-4.1023,0;-.8675,1.5027,0;.8675,1.5027,0;2.0929,-4.1024,0;.8675,.4975,0;1.0875,-5.8383,0;.586,-4.9666,0;2.5941,-3.2371,0;1.7313,-1.0038,0;-.4188,-6.7048,0;-.9203,-5.833,0;3.9632,-1.141,0;4.3272,-2.5075,0;2.5966,-1.505,0;3.4619,-2.0063,0;0,2.0104,0;1.7328,-.0038,0;2.0954,-2.3703,0;3.5941,-3.2385,0;.8646,-1.5025,0;.5889,-6.7084,0;-.414,-4.965,0;-1.3001,.2469,0;3.0932,-4.9747,0;0,-.5,0;2.3418,-6.2808,0;.8437,-3.6685,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.3334,-7.1974,0;-.889,-6.8747,0;-1.3041,-6.1534,0;-1.3022,-5.5103,0;4.3959,-1.3916,0;3.5306,-.8903,0;4.2138,-.7083,0;4.5779,-2.0749,0;4.0766,-2.9402,0;4.7599,-2.7581,0;2.8473,-1.0724,0;3.2113,-2.4389,0;2.1662,.2456,0;1.5954,-2.3696,0;

Duplicates CHEMBL5195871

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195871.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195871.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195871.sdf

Formula	C₁₉H₂₁N₃O₄
MW	355.39
InChIKey	FOLPEKCAVASCEI-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.7098
PSA	89.55
MR	96.3579
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.99995
PM7_Total_Energy_ev	-4356.87394
PM7_Electronic_Energy_ev	-33250.05387
PM7_Dipole_Debye	2.91911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.077
PM7_LUMO_Energy_ev	-0.524
PM7_COSMO_Area_square_ang	371.88
PM7_COSMO_Volue_cubic_ang	416.87
PM7_Electron_Affinity_ev	0.524
PM7_Ionization_Energy_ev	9.077
PM7_Energy_Gap_ev	8.553
PM7_Global_Hardness_ev	4.2765
PM7_Global_Softness_ev	0.233836080907284
PM7_Chemical_Potential_ev	-4.8005
PM7_Electronigativity_ev	4.8005
PM7_Back_Donation_Energy_ev	-1.069125
PM7_Electrophilicity_ev	2.694352887875599
OPENEYE_Name	~{N}-[(1~{S})-2-methyl-1-(3-pyridylcarbamoyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILES	c1cc(cnc1)NC(=O)C(C(C)C)NC(=O)c2ccc3c(c2)OCCO3
Canonical_SMILES	CC([C@@H](C(=O)Nc1cccnc1)NC(=O)c1ccc2c(c1)OCCO2)C
InChI	1/C19H21N3O4/c1-12(2)17(19(24)21-14-4-3-7-20-11-14)22-18(23)13-5-6-15-16(10-13)26-9-8-25-15/h3-7,10-12,17H,8-9H2,1-2H3,(H,21,24)(H,22,23)/f/h21-22H
InChI_3D	1S/C19H21N3O4/c1-12(2)17(19(24)21-14-4-3-7-20-11-14)22-18(23)13-5-6-15-16(10-13)26-9-8-25-15/h3-7,10-12,17H,8-9H2,1-2H3,(H,21,24)(H,22,23)/t17-/m0/s1
AuxInfo	1/1/N:16,17,1,3,2,4,6,14,15,5,7,19,8,9,10,11,18,12,13,20,21,22,23,24,25,26/E:(1,2)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;;s2d5;s3d7;s4;s5d10;s8;;;s14;;;s13;s16s17s18;d6s7;s9s13;s12s18;d12;d13;s10s14;s11s15;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s21;s22;/rC:-.8675,.4975,0;2.5932,-4.9748,0;;2.093,-5.847,0;1.0924,-4.1023,0;-.8675,1.5027,0;.8675,1.5027,0;2.0929,-4.1024,0;.8675,.4975,0;1.0875,-5.8383,0;.586,-4.9666,0;2.5941,-3.2371,0;1.7313,-1.0038,0;-.4188,-6.7048,0;-.9203,-5.833,0;3.9632,-1.141,0;4.3272,-2.5075,0;2.5966,-1.505,0;3.4619,-2.0063,0;0,2.0104,0;1.7328,-.0038,0;2.0954,-2.3703,0;3.5941,-3.2385,0;.8646,-1.5025,0;.5889,-6.7084,0;-.414,-4.965,0;-1.3001,.2469,0;3.0932,-4.9747,0;0,-.5,0;2.3418,-6.2808,0;.8437,-3.6685,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.3334,-7.1974,0;-.889,-6.8747,0;-1.3041,-6.1534,0;-1.3022,-5.5103,0;4.3959,-1.3916,0;3.5306,-.8903,0;4.2138,-.7083,0;4.5779,-2.0749,0;4.0766,-2.9402,0;4.7599,-2.7581,0;2.8473,-1.0724,0;3.2113,-2.4389,0;2.1662,.2456,0;1.5954,-2.3696,0;
Duplicates	CHEMBL5195871
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195871.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195871.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195871.sdf