CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02799_t0 (3067)

Formula C₂₀H₂₁N₃O₅

MW 383.4

InChIKey OJBZDUMTXGGVSP-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 2.318

PSA 99.93

MR 107.959

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.37102

PM7_Total_Energy_ev -4775.09299

PM7_Electronic_Energy_ev -37122.99269

PM7_Dipole_Debye 9.58973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.416

PM7_LUMO_Energy_ev -0.961

PM7_COSMO_Area_square_ang 390.94

PM7_COSMO_Volue_cubic_ang 437.22

PM7_Electron_Affinity_ev 0.961

PM7_Ionization_Energy_ev 8.416

PM7_Energy_Gap_ev 7.455

PM7_Global_Hardness_ev 3.7275

PM7_Global_Softness_ev 0.2682763246143528

PM7_Chemical_Potential_ev -4.6885

PM7_Electronigativity_ev 4.6885

PM7_Back_Donation_Energy_ev -0.931875

PM7_Electrophilicity_ev 2.948629409792086

OPENEYE_Name 7-(diethylamino)-~{N}-[(~{Z})-2-(2,5-dioxopyrrolidin-1-yl)vinyl]-2-oxo-chromene-3-carboxamide

SMILES c1cc(cc2c1cc(c(=O)o2)C(=O)NC=CN3C(=O)CCC3=O)N(CC)CC

Canonical_SMILES CCN(c1ccc2c(c1)oc(=O)c(c2)C(=O)N/C=CN1C(=O)CCC1=O)CC

InChI 1/C20H21N3O5/c1-3-22(4-2)14-6-5-13-11-15(20(27)28-16(13)12-14)19(26)21-9-10-23-17(24)7-8-18(23)25/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,21,26)/f/h21H

InChI_3D 1S/C20H21N3O5/c1-3-22(4-2)14-6-5-13-11-15(20(27)28-16(13)12-14)19(26)21-9-10-23-17(24)7-8-18(23)25/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,21,26)/b10-9-

AuxInfo 1/1/N:17,18,19,20,1,2,15,16,13,12,7,3,4,5,8,6,10,11,14,9,22,23,21,25,26,27,24,28/E:(1,2)(3,4)(7,8)(17,18)(24,25)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;d7;s8;;;;w12;s8;s10;s11s15;;;s17;s18;s10s11s12;s13s14;s5s19s20;d9;d10;d11;d14;s6s9;s1;s2;s3;s7;s12;s13;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;/rC:.497,7.5495,0;.501,8.5501,0;-1.244,8.5573,0;-.3677,7.0471,0;-.3694,9.054,0;-1.2398,7.5504,0;-.3674,6.0456,0;-1.2374,5.5399,0;-2.1095,6.0433,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;-.3675,3.0413,0;-1.2358,4.5399,0;;1.0015,0,0;1.371,11.0468,0;-2.0931,11.0612,0;.5029,10.5504,0;-1.2292,10.5576,0;.5008,1.5426,0;-.369,4.0413,0;-.3652,10.054,0;-2.975,5.5423,0;-1.2577,1.2604,0;2.2648,1.2595,0;-2.1011,4.0386,0;-2.1118,7.0524,0;.9298,7.2993,0;.9347,8.799,0;-1.6766,8.808,0;.066,5.7963,0;.9319,2.7933,0;-.8001,2.7906,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.6192,10.6128,0;1.1228,11.4808,0;1.805,11.295,0;-1.8413,11.4931,0;-2.3449,10.6292,0;-2.5251,11.3129,0;.2547,10.9844,0;.7511,10.1164,0;-1.481,10.1256,0;-.9774,10.9895,0;.0636,4.2919,0;

Duplicates DB02799_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02799_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02799_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02799_t0.sdf

Formula	C₂₀H₂₁N₃O₅
MW	383.4
InChIKey	OJBZDUMTXGGVSP-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	2.318
PSA	99.93
MR	107.959
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.37102
PM7_Total_Energy_ev	-4775.09299
PM7_Electronic_Energy_ev	-37122.99269
PM7_Dipole_Debye	9.58973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.416
PM7_LUMO_Energy_ev	-0.961
PM7_COSMO_Area_square_ang	390.94
PM7_COSMO_Volue_cubic_ang	437.22
PM7_Electron_Affinity_ev	0.961
PM7_Ionization_Energy_ev	8.416
PM7_Energy_Gap_ev	7.455
PM7_Global_Hardness_ev	3.7275
PM7_Global_Softness_ev	0.2682763246143528
PM7_Chemical_Potential_ev	-4.6885
PM7_Electronigativity_ev	4.6885
PM7_Back_Donation_Energy_ev	-0.931875
PM7_Electrophilicity_ev	2.948629409792086
OPENEYE_Name	7-(diethylamino)-~{N}-[(~{Z})-2-(2,5-dioxopyrrolidin-1-yl)vinyl]-2-oxo-chromene-3-carboxamide
SMILES	c1cc(cc2c1cc(c(=O)o2)C(=O)NC=CN3C(=O)CCC3=O)N(CC)CC
Canonical_SMILES	CCN(c1ccc2c(c1)oc(=O)c(c2)C(=O)N/C=CN1C(=O)CCC1=O)CC
InChI	1/C20H21N3O5/c1-3-22(4-2)14-6-5-13-11-15(20(27)28-16(13)12-14)19(26)21-9-10-23-17(24)7-8-18(23)25/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,21,26)/f/h21H
InChI_3D	1S/C20H21N3O5/c1-3-22(4-2)14-6-5-13-11-15(20(27)28-16(13)12-14)19(26)21-9-10-23-17(24)7-8-18(23)25/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,21,26)/b10-9-
AuxInfo	1/1/N:17,18,19,20,1,2,15,16,13,12,7,3,4,5,8,6,10,11,14,9,22,23,21,25,26,27,24,28/E:(1,2)(3,4)(7,8)(17,18)(24,25)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;d7;s8;;;;w12;s8;s10;s11s15;;;s17;s18;s10s11s12;s13s14;s5s19s20;d9;d10;d11;d14;s6s9;s1;s2;s3;s7;s12;s13;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;/rC:.497,7.5495,0;.501,8.5501,0;-1.244,8.5573,0;-.3677,7.0471,0;-.3694,9.054,0;-1.2398,7.5504,0;-.3674,6.0456,0;-1.2374,5.5399,0;-2.1095,6.0433,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;-.3675,3.0413,0;-1.2358,4.5399,0;;1.0015,0,0;1.371,11.0468,0;-2.0931,11.0612,0;.5029,10.5504,0;-1.2292,10.5576,0;.5008,1.5426,0;-.369,4.0413,0;-.3652,10.054,0;-2.975,5.5423,0;-1.2577,1.2604,0;2.2648,1.2595,0;-2.1011,4.0386,0;-2.1118,7.0524,0;.9298,7.2993,0;.9347,8.799,0;-1.6766,8.808,0;.066,5.7963,0;.9319,2.7933,0;-.8001,2.7906,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.6192,10.6128,0;1.1228,11.4808,0;1.805,11.295,0;-1.8413,11.4931,0;-2.3449,10.6292,0;-2.5251,11.3129,0;.2547,10.9844,0;.7511,10.1164,0;-1.481,10.1256,0;-.9774,10.9895,0;.0636,4.2919,0;
Duplicates	DB02799_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02799_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02799_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02799_t0.sdf