CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192127 (2534492)

Formula C₁₉H₂₁N₃O₄

MW 355.39

InChIKey FYVVCBBHVQKINQ-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 -110.63366

PM7_Total_Energy_ev -4356.98844

PM7_Electronic_Energy_ev -33250.89223

PM7_Dipole_Debye 4.05635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.104

PM7_LUMO_Energy_ev -0.486

PM7_COSMO_Area_square_ang 372.43

PM7_COSMO_Volue_cubic_ang 418.56

PM7_Electron_Affinity_ev 0.486

PM7_Ionization_Energy_ev 9.104

PM7_Energy_Gap_ev 8.618

PM7_Global_Hardness_ev 4.309

PM7_Global_Softness_ev 0.23207240659085634

PM7_Chemical_Potential_ev -4.795

PM7_Electronigativity_ev 4.795

PM7_Back_Donation_Energy_ev -1.07725

PM7_Electrophilicity_ev 2.667907287073567

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

SMILES c1cc2c(cc1C(=O)NC(C(=O)Nc3ccncc3)C(C)C)OCCO2

Canonical_SMILES CC([C@@H](C(=O)Nc1ccncc1)NC(=O)c1ccc2c(c1)OCCO2)C

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

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

AuxInfo 1/1/N:16,17,1,2,3,4,6,7,14,15,5,19,8,9,10,11,18,12,13,20,21,22,23,24,25,26/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1d5;s3d4;s2;s5d10;s8;;;s14;;;s13;s16s17s18;s6d7;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:-3.8701,-4.2363,0;-4.8756,-4.2407,0;-.8675,.4975,0;.8675,.4975,0;-3.8675,-2.5003,0;-.8675,1.5027,0;.8675,1.5027,0;-3.366,-3.366,0;;-5.3721,-3.3662,0;-4.8692,-2.4953,0;-2.366,-3.366,0;-.866,-1.5,0;-6.8769,-2.4972,0;-6.3739,-1.6263,0;.134,-3.5,0;-.866,-4.5,0;-.866,-2.5,0;-.866,-3.5,0;0,2.0104,0;0,-1,0;-1.866,-2.5,0;-1.866,-4.2321,0;-1.7321,-1,0;-6.3749,-3.3709,0;-5.3691,-1.6292,0;-3.6195,-4.6689,0;-5.1263,-4.6733,0;-1.3001,.2469,0;1.3001,.2469,0;-3.6168,-2.0677,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.2604,-2.818,0;-7.2596,-2.1754,0;-6.8436,-1.4547,0;-6.2861,-1.134,0;.134,-3,0;.134,-4,0;.634,-3.5,0;-.366,-4.5,0;-1.366,-4.5,0;-.866,-5,0;-.366,-2.5,0;-1.366,-3.5,0;.433,-1.25,0;-2.116,-2.067,0;

Duplicates CHEMBL5192127

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192127.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192127.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192127.sdf

Formula	C₁₉H₂₁N₃O₄
MW	355.39
InChIKey	FYVVCBBHVQKINQ-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	-110.63366
PM7_Total_Energy_ev	-4356.98844
PM7_Electronic_Energy_ev	-33250.89223
PM7_Dipole_Debye	4.05635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.104
PM7_LUMO_Energy_ev	-0.486
PM7_COSMO_Area_square_ang	372.43
PM7_COSMO_Volue_cubic_ang	418.56
PM7_Electron_Affinity_ev	0.486
PM7_Ionization_Energy_ev	9.104
PM7_Energy_Gap_ev	8.618
PM7_Global_Hardness_ev	4.309
PM7_Global_Softness_ev	0.23207240659085634
PM7_Chemical_Potential_ev	-4.795
PM7_Electronigativity_ev	4.795
PM7_Back_Donation_Energy_ev	-1.07725
PM7_Electrophilicity_ev	2.667907287073567
OPENEYE_Name	~{N}-[(1~{S})-2-methyl-1-(4-pyridylcarbamoyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILES	c1cc2c(cc1C(=O)NC(C(=O)Nc3ccncc3)C(C)C)OCCO2
Canonical_SMILES	CC([C@@H](C(=O)Nc1ccncc1)NC(=O)c1ccc2c(c1)OCCO2)C
InChI	1/C19H21N3O4/c1-12(2)17(19(24)21-14-5-7-20-8-6-14)22-18(23)13-3-4-15-16(11-13)26-10-9-25-15/h3-8,11-12,17H,9-10H2,1-2H3,(H,22,23)(H,20,21,24)/f/h21-22H
InChI_3D	1S/C19H21N3O4/c1-12(2)17(19(24)21-14-5-7-20-8-6-14)22-18(23)13-3-4-15-16(11-13)26-10-9-25-15/h3-8,11-12,17H,9-10H2,1-2H3,(H,22,23)(H,20,21,24)/t17-/m0/s1
AuxInfo	1/1/N:16,17,1,2,3,4,6,7,14,15,5,19,8,9,10,11,18,12,13,20,21,22,23,24,25,26/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1d5;s3d4;s2;s5d10;s8;;;s14;;;s13;s16s17s18;s6d7;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:-3.8701,-4.2363,0;-4.8756,-4.2407,0;-.8675,.4975,0;.8675,.4975,0;-3.8675,-2.5003,0;-.8675,1.5027,0;.8675,1.5027,0;-3.366,-3.366,0;;-5.3721,-3.3662,0;-4.8692,-2.4953,0;-2.366,-3.366,0;-.866,-1.5,0;-6.8769,-2.4972,0;-6.3739,-1.6263,0;.134,-3.5,0;-.866,-4.5,0;-.866,-2.5,0;-.866,-3.5,0;0,2.0104,0;0,-1,0;-1.866,-2.5,0;-1.866,-4.2321,0;-1.7321,-1,0;-6.3749,-3.3709,0;-5.3691,-1.6292,0;-3.6195,-4.6689,0;-5.1263,-4.6733,0;-1.3001,.2469,0;1.3001,.2469,0;-3.6168,-2.0677,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.2604,-2.818,0;-7.2596,-2.1754,0;-6.8436,-1.4547,0;-6.2861,-1.134,0;.134,-3,0;.134,-4,0;.634,-3.5,0;-.366,-4.5,0;-1.366,-4.5,0;-.866,-5,0;-.366,-2.5,0;-1.366,-3.5,0;.433,-1.25,0;-2.116,-2.067,0;
Duplicates	CHEMBL5192127
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192127.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192127.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192127.sdf