CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01030_p0 (1204)

Formula C₂₃H₂₃N₃O₅

MW 421.45

InChIKey UCFGDBYHRUNTLO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 1.8468

PSA 104.89

MR 114.814

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.85883

PM7_Total_Energy_ev -5169.62986

PM7_Electronic_Energy_ev -44128.33183

PM7_Dipole_Debye 9.22712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.975

PM7_LUMO_Energy_ev -1.606

PM7_COSMO_Area_square_ang 406.42

PM7_COSMO_Volue_cubic_ang 479.12

PM7_Electron_Affinity_ev 1.606

PM7_Ionization_Energy_ev 8.975

PM7_Energy_Gap_ev 7.369

PM7_Global_Hardness_ev 3.6845

PM7_Global_Softness_ev 0.27140724657348353

PM7_Chemical_Potential_ev -5.2905

PM7_Electronigativity_ev 5.2905

PM7_Back_Donation_Energy_ev -0.921125

PM7_Electrophilicity_ev 3.798261670511603

OPENEYE_Name (19~{S})-8-[(dimethylamino)methyl]-19-ethyl-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(c(c2c1nc-3c(c2)Cn4c3cc5c(c4=O)COC(=O)C5(CC)O)CN(C)C)O

Canonical_SMILES CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(c(c4cc3Cn1c2=O)CN(C)C)O

InChI 1/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3

InChI_3D 1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1

AuxInfo 1/0/N:19,20,21,23,1,2,3,10,16,22,17,5,4,6,13,12,7,11,8,9,14,15,18,24,26,25,30,27,28,31,29/E:(2,3)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s4;s1s4;s2d6;d5;;s9d10;s10;d12;s13;;s5;s13;s12s15;;;;s6;s18s19;d7s9;s11s14s16;s20s21s22;d14;d15;s15s17;s8;s18;s1;s2;s3;s10;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s30;s31;/rC:.8704,-1.5127,0;-.0014,-1.009,0;2.6073,.5096,0;1.7408,.0045,0;3.4805,.013,0;.8682,.5035,0;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;9.6155,-3.5782,0;-.0054,3.0009,0;1.7266,3.0061,0;.8652,1.5035,0;8.9683,-2.8159,0;2.6142,-1.5052,0;5.222,.0166,0;.8621,2.5035,0;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;2.6046,1.0096,0;6.0942,-1.9884,0;4.024,.906,0;4.6684,.9083,0;7.4966,.9139,0;8.1391,.9197,0;9.9966,-3.2546,0;9.2343,-3.9018,0;9.939,-3.9594,0;-.2541,2.5671,0;-.4392,3.2495,0;.2433,3.4346,0;1.9779,2.5739,0;2.1589,3.2574,0;1.4753,3.4384,0;.3652,1.502,0;1.3652,1.505,0;8.5871,-3.1395,0;9.3494,-2.4923,0;-1.2991,.2496,0;7.3711,-2.7204,0;

Duplicates DB01030_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01030_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01030_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01030_p0.sdf

Formula	C₂₃H₂₃N₃O₅
MW	421.45
InChIKey	UCFGDBYHRUNTLO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	1.8468
PSA	104.89
MR	114.814
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.85883
PM7_Total_Energy_ev	-5169.62986
PM7_Electronic_Energy_ev	-44128.33183
PM7_Dipole_Debye	9.22712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.975
PM7_LUMO_Energy_ev	-1.606
PM7_COSMO_Area_square_ang	406.42
PM7_COSMO_Volue_cubic_ang	479.12
PM7_Electron_Affinity_ev	1.606
PM7_Ionization_Energy_ev	8.975
PM7_Energy_Gap_ev	7.369
PM7_Global_Hardness_ev	3.6845
PM7_Global_Softness_ev	0.27140724657348353
PM7_Chemical_Potential_ev	-5.2905
PM7_Electronigativity_ev	5.2905
PM7_Back_Donation_Energy_ev	-0.921125
PM7_Electrophilicity_ev	3.798261670511603
OPENEYE_Name	(19~{S})-8-[(dimethylamino)methyl]-19-ethyl-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(c(c2c1nc-3c(c2)Cn4c3cc5c(c4=O)COC(=O)C5(CC)O)CN(C)C)O
Canonical_SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(c(c4cc3Cn1c2=O)CN(C)C)O
InChI	1/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3
InChI_3D	1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
AuxInfo	1/0/N:19,20,21,23,1,2,3,10,16,22,17,5,4,6,13,12,7,11,8,9,14,15,18,24,26,25,30,27,28,31,29/E:(2,3)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s4;s1s4;s2d6;d5;;s9d10;s10;d12;s13;;s5;s13;s12s15;;;;s6;s18s19;d7s9;s11s14s16;s20s21s22;d14;d15;s15s17;s8;s18;s1;s2;s3;s10;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s30;s31;/rC:.8704,-1.5127,0;-.0014,-1.009,0;2.6073,.5096,0;1.7408,.0045,0;3.4805,.013,0;.8682,.5035,0;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;9.6155,-3.5782,0;-.0054,3.0009,0;1.7266,3.0061,0;.8652,1.5035,0;8.9683,-2.8159,0;2.6142,-1.5052,0;5.222,.0166,0;.8621,2.5035,0;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;2.6046,1.0096,0;6.0942,-1.9884,0;4.024,.906,0;4.6684,.9083,0;7.4966,.9139,0;8.1391,.9197,0;9.9966,-3.2546,0;9.2343,-3.9018,0;9.939,-3.9594,0;-.2541,2.5671,0;-.4392,3.2495,0;.2433,3.4346,0;1.9779,2.5739,0;2.1589,3.2574,0;1.4753,3.4384,0;.3652,1.502,0;1.3652,1.505,0;8.5871,-3.1395,0;9.3494,-2.4923,0;-1.2991,.2496,0;7.3711,-2.7204,0;
Duplicates	DB01030_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01030_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01030_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01030_p0.sdf