CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189840 (2531971)

Formula C₂₁H₂₁N₃O₃

MW 363.42

InChIKey CVBPKLBCGXXREG-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 3.0865

PSA 65.38

MR 100.977

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.3738

PM7_Total_Energy_ev -4306.00094

PM7_Electronic_Energy_ev -34978.98492

PM7_Dipole_Debye 5.76881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev -0.291

PM7_COSMO_Area_square_ang 369.16

PM7_COSMO_Volue_cubic_ang 440.18

PM7_Electron_Affinity_ev 0.291

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 8.711

PM7_Global_Hardness_ev 4.3555

PM7_Global_Softness_ev 0.22959476523935254

PM7_Chemical_Potential_ev -4.6465

PM7_Electronigativity_ev 4.6465

PM7_Back_Donation_Energy_ev -1.088875

PM7_Electrophilicity_ev 2.478471157157617

OPENEYE_Name ~{N}-[(1~{R})-1-benzyl-2-imidazol-1-yl-ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

SMILES c1ccc(cc1)CC(Cn2ccnc2)NC(=O)c3ccc4c(c3)OCCO4

Canonical_SMILES O=C(c1ccc2c(c1)OCCO2)N[C@@H](Cn1cncc1)Cc1ccccc1

InChI 1/C21H21N3O3/c25-21(17-6-7-19-20(13-17)27-11-10-26-19)23-18(14-24-9-8-22-15-24)12-16-4-2-1-3-5-16/h1-9,13,15,18H,10-12,14H2,(H,23,25)/f/h23H

InChI_3D 1S/C21H21N3O3/c25-21(17-6-7-19-20(13-17)27-11-10-26-19)23-18(14-24-9-8-22-15-24)12-16-4-2-1-3-5-16/h1-9,13,15,18H,10-12,14H2,(H,23,25)/t18-/m1/s1

AuxInfo 1/1/N:1,2,3,5,6,4,7,9,10,17,18,19,8,20,11,13,12,21,14,15,16,22,24,23,25,26,27/E:(2,3)(4,5)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d9;;s4d8;d5s6;s7;s8d14;s12;;s17;s13;;s19s20;s9d11;s10s11s20;s16s21;d16;s14s17;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;/rC:4.508,3.5487,0;4.0119,2.6805,0;4.0092,4.4155,0;-2.5091,5.2743,0;3.0067,2.6789,0;3.004,4.4139,0;-3.5146,5.2771,0;-2.5038,3.5383,0;;-.3065,.9519,0;1.3131,.9519,0;-2.0037,4.4048,0;2.4976,3.5457,0;-4.0098,4.4019,0;-3.5055,3.5318,0;-1.0037,4.4063,0;-5.5132,3.5306,0;-5.0089,2.6604,0;1.4976,3.5441,0;.4992,2.5426,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;-.5024,3.5411,0;-.505,5.2731,0;-5.0126,4.4051,0;-4.0041,2.6649,0;5.008,3.5495,0;4.2632,2.2482,0;4.2592,4.8485,0;-2.2591,5.7073,0;2.7586,2.2448,0;2.7546,4.8473,0;-3.7659,5.7094,0;-2.2524,3.1061,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-5.8972,3.8508,0;-5.8955,3.2083,0;-5.4783,2.4882,0;-4.9203,2.1683,0;1.4984,3.0441,0;1.4969,4.0441,0;.9992,2.5434,0;-.0008,2.5418,0;.4969,4.0426,0;-.7517,3.1077,0;

Duplicates CHEMBL5189840

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189840.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189840.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189840.sdf

Formula	C₂₁H₂₁N₃O₃
MW	363.42
InChIKey	CVBPKLBCGXXREG-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	3.0865
PSA	65.38
MR	100.977
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.3738
PM7_Total_Energy_ev	-4306.00094
PM7_Electronic_Energy_ev	-34978.98492
PM7_Dipole_Debye	5.76881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	-0.291
PM7_COSMO_Area_square_ang	369.16
PM7_COSMO_Volue_cubic_ang	440.18
PM7_Electron_Affinity_ev	0.291
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	8.711
PM7_Global_Hardness_ev	4.3555
PM7_Global_Softness_ev	0.22959476523935254
PM7_Chemical_Potential_ev	-4.6465
PM7_Electronigativity_ev	4.6465
PM7_Back_Donation_Energy_ev	-1.088875
PM7_Electrophilicity_ev	2.478471157157617
OPENEYE_Name	~{N}-[(1~{R})-1-benzyl-2-imidazol-1-yl-ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILES	c1ccc(cc1)CC(Cn2ccnc2)NC(=O)c3ccc4c(c3)OCCO4
Canonical_SMILES	O=C(c1ccc2c(c1)OCCO2)N[C@@H](Cn1cncc1)Cc1ccccc1
InChI	1/C21H21N3O3/c25-21(17-6-7-19-20(13-17)27-11-10-26-19)23-18(14-24-9-8-22-15-24)12-16-4-2-1-3-5-16/h1-9,13,15,18H,10-12,14H2,(H,23,25)/f/h23H
InChI_3D	1S/C21H21N3O3/c25-21(17-6-7-19-20(13-17)27-11-10-26-19)23-18(14-24-9-8-22-15-24)12-16-4-2-1-3-5-16/h1-9,13,15,18H,10-12,14H2,(H,23,25)/t18-/m1/s1
AuxInfo	1/1/N:1,2,3,5,6,4,7,9,10,17,18,19,8,20,11,13,12,21,14,15,16,22,24,23,25,26,27/E:(2,3)(4,5)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d9;;s4d8;d5s6;s7;s8d14;s12;;s17;s13;;s19s20;s9d11;s10s11s20;s16s21;d16;s14s17;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;/rC:4.508,3.5487,0;4.0119,2.6805,0;4.0092,4.4155,0;-2.5091,5.2743,0;3.0067,2.6789,0;3.004,4.4139,0;-3.5146,5.2771,0;-2.5038,3.5383,0;;-.3065,.9519,0;1.3131,.9519,0;-2.0037,4.4048,0;2.4976,3.5457,0;-4.0098,4.4019,0;-3.5055,3.5318,0;-1.0037,4.4063,0;-5.5132,3.5306,0;-5.0089,2.6604,0;1.4976,3.5441,0;.4992,2.5426,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;-.5024,3.5411,0;-.505,5.2731,0;-5.0126,4.4051,0;-4.0041,2.6649,0;5.008,3.5495,0;4.2632,2.2482,0;4.2592,4.8485,0;-2.2591,5.7073,0;2.7586,2.2448,0;2.7546,4.8473,0;-3.7659,5.7094,0;-2.2524,3.1061,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-5.8972,3.8508,0;-5.8955,3.2083,0;-5.4783,2.4882,0;-4.9203,2.1683,0;1.4984,3.0441,0;1.4969,4.0441,0;.9992,2.5434,0;-.0008,2.5418,0;.4969,4.0426,0;-.7517,3.1077,0;
Duplicates	CHEMBL5189840
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189840.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189840.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189840.sdf