CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02799_t1 (3068)

Formula C₂₀H₂₁N₃O₅

MW 383.4

InChIKey KMRGPBOGRACLDK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 2.7631

PSA 108.27

MR 107.811

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.40713

PM7_Total_Energy_ev -4772.85778

PM7_Electronic_Energy_ev -37716.49992

PM7_Dipole_Debye 8.71682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.892

PM7_LUMO_Energy_ev -1.082

PM7_COSMO_Area_square_ang 385.95

PM7_COSMO_Volue_cubic_ang 440.95

PM7_Electron_Affinity_ev 1.082

PM7_Ionization_Energy_ev 7.892

PM7_Energy_Gap_ev 6.81

PM7_Global_Hardness_ev 3.405

PM7_Global_Softness_ev 0.2936857562408223

PM7_Chemical_Potential_ev -4.487

PM7_Electronigativity_ev 4.487

PM7_Back_Donation_Energy_ev -0.85125

PM7_Electrophilicity_ev 2.9564124816446404

OPENEYE_Name (~{N}~{E})-7-(diethylamino)-~{N}-[2-(2,5-dihydroxypyrrol-1-yl)ethylidene]-2-oxo-chromene-3-carboxamide

SMILES c1cc(cc2c1cc(c(=O)o2)C(=O)N=CCn3c(ccc3O)O)N(CC)CC

Canonical_SMILES CCN(c1ccc2c(c1)oc(=O)c(c2)C(=O)/N=C/Cn1c(O)ccc1O)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/h5-9,11-12,24-25H,3-4,10H2,1-2H3

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/h5-9,11-12,24-25H,3-4,10H2,1-2H3/b21-9+

AuxInfo 1/0/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)/rA:49nCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;d7;s8;;;;s12;s8;d10;d11s15;;;s17;s18;s10s11s12;w13s14;s5s19s20;d9;s10;s11;d14;s6s9;s1;s2;s3;s7;s12;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s25;s26;/rC:-2.1106,8.0467,0;-2.9751,8.5505,0;-3.8538,7.0429,0;-2.1078,7.0467,0;-3.8466,8.0487,0;-2.9796,6.5431,0;-1.2403,6.5462,0;-1.2374,5.5399,0;-2.1094,5.0363,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;.4977,3.5426,0;-.3706,5.0413,0;;1.0015,0,0;-6.4467,7.5594,0;-4.7023,10.5522,0;-5.5787,8.0559,0;-4.7064,9.5523,0;.5008,1.5426,0;-.369,4.0413,0;-4.7106,8.5523,0;-2.1082,4.0363,0;-1.2577,1.2604,0;2.2648,1.2595,0;.4947,5.5426,0;-2.9844,5.5389,0;-1.6774,8.2965,0;-2.9738,9.0505,0;-4.2872,6.7936,0;-.8077,6.7969,0;.9993,2.5434,0;-.0007,2.5418,0;.9304,3.7933,0;-.2944,-.4041,0;1.2949,-.4049,0;-6.1985,7.1254,0;-6.6949,7.9935,0;-6.8808,7.3112,0;-5.2023,10.5543,0;-4.2023,10.5502,0;-4.7002,11.0522,0;-5.8269,8.4899,0;-5.3305,7.6218,0;-4.2064,9.5502,0;-5.2064,9.5543,0;-1.6291,.9257,0;2.3694,1.7484,0;

Duplicates DB02799_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02799_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02799_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02799_t1.sdf

Formula	C₂₀H₂₁N₃O₅
MW	383.4
InChIKey	KMRGPBOGRACLDK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	2.7631
PSA	108.27
MR	107.811
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.40713
PM7_Total_Energy_ev	-4772.85778
PM7_Electronic_Energy_ev	-37716.49992
PM7_Dipole_Debye	8.71682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.892
PM7_LUMO_Energy_ev	-1.082
PM7_COSMO_Area_square_ang	385.95
PM7_COSMO_Volue_cubic_ang	440.95
PM7_Electron_Affinity_ev	1.082
PM7_Ionization_Energy_ev	7.892
PM7_Energy_Gap_ev	6.81
PM7_Global_Hardness_ev	3.405
PM7_Global_Softness_ev	0.2936857562408223
PM7_Chemical_Potential_ev	-4.487
PM7_Electronigativity_ev	4.487
PM7_Back_Donation_Energy_ev	-0.85125
PM7_Electrophilicity_ev	2.9564124816446404
OPENEYE_Name	(~{N}~{E})-7-(diethylamino)-~{N}-[2-(2,5-dihydroxypyrrol-1-yl)ethylidene]-2-oxo-chromene-3-carboxamide
SMILES	c1cc(cc2c1cc(c(=O)o2)C(=O)N=CCn3c(ccc3O)O)N(CC)CC
Canonical_SMILES	CCN(c1ccc2c(c1)oc(=O)c(c2)C(=O)/N=C/Cn1c(O)ccc1O)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/h5-9,11-12,24-25H,3-4,10H2,1-2H3
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/h5-9,11-12,24-25H,3-4,10H2,1-2H3/b21-9+
AuxInfo	1/0/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)/rA:49nCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;d7;s8;;;;s12;s8;d10;d11s15;;;s17;s18;s10s11s12;w13s14;s5s19s20;d9;s10;s11;d14;s6s9;s1;s2;s3;s7;s12;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s25;s26;/rC:-2.1106,8.0467,0;-2.9751,8.5505,0;-3.8538,7.0429,0;-2.1078,7.0467,0;-3.8466,8.0487,0;-2.9796,6.5431,0;-1.2403,6.5462,0;-1.2374,5.5399,0;-2.1094,5.0363,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;.4977,3.5426,0;-.3706,5.0413,0;;1.0015,0,0;-6.4467,7.5594,0;-4.7023,10.5522,0;-5.5787,8.0559,0;-4.7064,9.5523,0;.5008,1.5426,0;-.369,4.0413,0;-4.7106,8.5523,0;-2.1082,4.0363,0;-1.2577,1.2604,0;2.2648,1.2595,0;.4947,5.5426,0;-2.9844,5.5389,0;-1.6774,8.2965,0;-2.9738,9.0505,0;-4.2872,6.7936,0;-.8077,6.7969,0;.9993,2.5434,0;-.0007,2.5418,0;.9304,3.7933,0;-.2944,-.4041,0;1.2949,-.4049,0;-6.1985,7.1254,0;-6.6949,7.9935,0;-6.8808,7.3112,0;-5.2023,10.5543,0;-4.2023,10.5502,0;-4.7002,11.0522,0;-5.8269,8.4899,0;-5.3305,7.6218,0;-4.2064,9.5502,0;-5.2064,9.5543,0;-1.6291,.9257,0;2.3694,1.7484,0;
Duplicates	DB02799_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02799_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02799_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02799_t1.sdf