CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05482 (5465)

Formula C₂₂H₂₀N₂O₅

MW 392.41

InChIKey FJHBVJOVLFPMQE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 2.3476

PSA 101.65

MR 107.111

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.53273

PM7_Total_Energy_ev -4820.6987

PM7_Electronic_Energy_ev -39652.35374

PM7_Dipole_Debye 8.04857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.084

PM7_LUMO_Energy_ev -1.662

PM7_COSMO_Area_square_ang 377.16

PM7_COSMO_Volue_cubic_ang 439.32

PM7_Electron_Affinity_ev 1.662

PM7_Ionization_Energy_ev 9.084

PM7_Energy_Gap_ev 7.422

PM7_Global_Hardness_ev 3.711

PM7_Global_Softness_ev 0.2694691457828079

PM7_Chemical_Potential_ev -5.373

PM7_Electronigativity_ev 5.373

PM7_Back_Donation_Energy_ev -0.92775

PM7_Electrophilicity_ev 3.8896697655618433

OPENEYE_Name (19~{S})-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione

SMILES c1cc(cc2c1nc-3c(c2CC)Cn4c3cc5c(c4=O)COC(=O)C5(CC)O)O

Canonical_SMILES CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4c(c3Cn1c2=O)CC)O

InChI 1/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3

InChI_3D 1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1

AuxInfo 1/0/N:19,20,21,22,2,1,3,10,16,17,8,6,4,5,13,12,7,11,9,14,15,18,23,24,28,25,26,29,27/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d4s5;s1s4;s2d3;d5;;s9d10;s10;d12;s13;;s5;s13;s12s15;;;s6s19;s18s20;d7s9;s11s14s16;d14;d15;s15s17;s8;s18;s1;s2;s3;s10;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s28;s29;/rC:.8704,-1.5127,0;-.0014,-1.009,0;.8682,.5035,0;1.7408,.0045,0;3.4805,.013,0;2.6073,.5096,0;1.7418,-1.004,0;;3.4827,-.9957,0;6.0929,-1.4884,0;5.223,-.9888,0;6.9611,-.9837,0;6.9564,.0252,0;6.0859,.5202,0;8.7062,-.9726,0;4.3475,.5248,0;7.8213,.5337,0;7.8357,-1.4818,0;2.5966,2.5096,0;9.6155,-3.5782,0;2.602,1.5096,0;8.9683,-2.8159,0;2.6142,-1.5052,0;5.222,.0166,0;6.0805,1.5202,0;9.576,-1.466,0;8.6966,.0402,0;-.8662,.4998,0;7.1974,-2.2516,0;.8715,-2.0127,0;-.4346,-1.2586,0;.8667,1.0035,0;6.0942,-1.9884,0;4.024,.906,0;4.6684,.9083,0;7.4966,.9139,0;8.1391,.9197,0;2.0966,2.5069,0;3.0966,2.5122,0;2.594,3.0096,0;9.9966,-3.2546,0;9.2343,-3.9018,0;9.939,-3.9594,0;2.102,1.5069,0;3.102,1.5123,0;9.3494,-2.4923,0;8.5871,-3.1395,0;-1.2991,.2496,0;7.3711,-2.7204,0;

Duplicates DB05482

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05482.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05482.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05482.sdf

Formula	C₂₂H₂₀N₂O₅
MW	392.41
InChIKey	FJHBVJOVLFPMQE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	2.3476
PSA	101.65
MR	107.111
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.53273
PM7_Total_Energy_ev	-4820.6987
PM7_Electronic_Energy_ev	-39652.35374
PM7_Dipole_Debye	8.04857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.084
PM7_LUMO_Energy_ev	-1.662
PM7_COSMO_Area_square_ang	377.16
PM7_COSMO_Volue_cubic_ang	439.32
PM7_Electron_Affinity_ev	1.662
PM7_Ionization_Energy_ev	9.084
PM7_Energy_Gap_ev	7.422
PM7_Global_Hardness_ev	3.711
PM7_Global_Softness_ev	0.2694691457828079
PM7_Chemical_Potential_ev	-5.373
PM7_Electronigativity_ev	5.373
PM7_Back_Donation_Energy_ev	-0.92775
PM7_Electrophilicity_ev	3.8896697655618433
OPENEYE_Name	(19~{S})-10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
SMILES	c1cc(cc2c1nc-3c(c2CC)Cn4c3cc5c(c4=O)COC(=O)C5(CC)O)O
Canonical_SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4c(c3Cn1c2=O)CC)O
InChI	1/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3
InChI_3D	1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1
AuxInfo	1/0/N:19,20,21,22,2,1,3,10,16,17,8,6,4,5,13,12,7,11,9,14,15,18,23,24,28,25,26,29,27/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d4s5;s1s4;s2d3;d5;;s9d10;s10;d12;s13;;s5;s13;s12s15;;;s6s19;s18s20;d7s9;s11s14s16;d14;d15;s15s17;s8;s18;s1;s2;s3;s10;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s28;s29;/rC:.8704,-1.5127,0;-.0014,-1.009,0;.8682,.5035,0;1.7408,.0045,0;3.4805,.013,0;2.6073,.5096,0;1.7418,-1.004,0;;3.4827,-.9957,0;6.0929,-1.4884,0;5.223,-.9888,0;6.9611,-.9837,0;6.9564,.0252,0;6.0859,.5202,0;8.7062,-.9726,0;4.3475,.5248,0;7.8213,.5337,0;7.8357,-1.4818,0;2.5966,2.5096,0;9.6155,-3.5782,0;2.602,1.5096,0;8.9683,-2.8159,0;2.6142,-1.5052,0;5.222,.0166,0;6.0805,1.5202,0;9.576,-1.466,0;8.6966,.0402,0;-.8662,.4998,0;7.1974,-2.2516,0;.8715,-2.0127,0;-.4346,-1.2586,0;.8667,1.0035,0;6.0942,-1.9884,0;4.024,.906,0;4.6684,.9083,0;7.4966,.9139,0;8.1391,.9197,0;2.0966,2.5069,0;3.0966,2.5122,0;2.594,3.0096,0;9.9966,-3.2546,0;9.2343,-3.9018,0;9.939,-3.9594,0;2.102,1.5069,0;3.102,1.5123,0;9.3494,-2.4923,0;8.5871,-3.1395,0;-1.2991,.2496,0;7.3711,-2.7204,0;
Duplicates	DB05482
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05482.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05482.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05482.sdf