CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102252 (2405)

Formula C₂₀H₁₇N₃O₄

MW 363.37

InChIKey MVUUMBZAHAKPKQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 2.243

PSA 107.44

MR 99.7192

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.51909

PM7_Total_Energy_ev -4425.18781

PM7_Electronic_Energy_ev -34671.03648

PM7_Dipole_Debye 9.95561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.703

PM7_LUMO_Energy_ev -1.536

PM7_COSMO_Area_square_ang 351.19

PM7_COSMO_Volue_cubic_ang 401.03

PM7_Electron_Affinity_ev 1.536

PM7_Ionization_Energy_ev 8.703

PM7_Energy_Gap_ev 7.167

PM7_Global_Hardness_ev 3.5835

PM7_Global_Softness_ev 0.27905678805636946

PM7_Chemical_Potential_ev -5.1195

PM7_Electronigativity_ev 5.1195

PM7_Back_Donation_Energy_ev -0.895875

PM7_Electrophilicity_ev 3.65693878191712

OPENEYE_Name (19~{S})-7-amino-19-ethyl-19-hydroxy-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(c2)Cn4c3cc5c(c4=O)COC(=O)C5(CC)O)N

Canonical_SMILES CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4cc3Cn1c2=O)N

InChI 1/C20H17N3O4/c1-2-20(26)14-7-16-17-11(5-10-6-12(21)3-4-15(10)22-17)8-23(16)18(24)13(14)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3

InChI_3D 1S/C20H17N3O4/c1-2-20(26)14-7-16-17-11(5-10-6-12(21)3-4-15(10)22-17)8-23(16)18(24)13(14)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3/t20-/m0/s1

AuxInfo 1/0/N:19,20,2,1,3,4,10,16,17,5,6,8,13,12,7,11,9,14,15,18,23,21,22,24,25,27,26/rA:44cCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s3;s1s5;s2d4;d6;;s9d10;s10;d12;s13;;s6;s13;s12s15;;s18s19;d7s9;s11s14s16;s8;d14;d15;s15s17;s18;s1;s2;s3;s4;s10;s16;s16;s17;s17;s19;s19;s19;s20;s20;s23;s23;s27;/rC:.8704,-1.5127,0;-.0014,-1.009,0;2.6073,.5096,0;.8682,.5035,0;1.7408,.0045,0;3.4805,.013,0;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;8.9683,-2.8159,0;2.6142,-1.5052,0;5.222,.0166,0;-.8662,.4998,0;6.0805,1.5202,0;9.576,-1.466,0;8.6966,.0402,0;7.1974,-2.2516,0;.8715,-2.0127,0;-.4346,-1.2586,0;2.6046,1.0096,0;.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;9.9966,-3.2546,0;9.2343,-3.9018,0;9.939,-3.9594,0;8.5871,-3.1395,0;9.3494,-2.4923,0;-1.2991,.2496,0;-.8663,.9998,0;7.3711,-2.7204,0;

Duplicates CHEMBL102252

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102252.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102252.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102252.sdf

Formula	C₂₀H₁₇N₃O₄
MW	363.37
InChIKey	MVUUMBZAHAKPKQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	2.243
PSA	107.44
MR	99.7192
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.51909
PM7_Total_Energy_ev	-4425.18781
PM7_Electronic_Energy_ev	-34671.03648
PM7_Dipole_Debye	9.95561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.703
PM7_LUMO_Energy_ev	-1.536
PM7_COSMO_Area_square_ang	351.19
PM7_COSMO_Volue_cubic_ang	401.03
PM7_Electron_Affinity_ev	1.536
PM7_Ionization_Energy_ev	8.703
PM7_Energy_Gap_ev	7.167
PM7_Global_Hardness_ev	3.5835
PM7_Global_Softness_ev	0.27905678805636946
PM7_Chemical_Potential_ev	-5.1195
PM7_Electronigativity_ev	5.1195
PM7_Back_Donation_Energy_ev	-0.895875
PM7_Electrophilicity_ev	3.65693878191712
OPENEYE_Name	(19~{S})-7-amino-19-ethyl-19-hydroxy-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(c2)Cn4c3cc5c(c4=O)COC(=O)C5(CC)O)N
Canonical_SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4cc3Cn1c2=O)N
InChI	1/C20H17N3O4/c1-2-20(26)14-7-16-17-11(5-10-6-12(21)3-4-15(10)22-17)8-23(16)18(24)13(14)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3
InChI_3D	1S/C20H17N3O4/c1-2-20(26)14-7-16-17-11(5-10-6-12(21)3-4-15(10)22-17)8-23(16)18(24)13(14)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3/t20-/m0/s1
AuxInfo	1/0/N:19,20,2,1,3,4,10,16,17,5,6,8,13,12,7,11,9,14,15,18,23,21,22,24,25,27,26/rA:44cCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s3;s1s5;s2d4;d6;;s9d10;s10;d12;s13;;s6;s13;s12s15;;s18s19;d7s9;s11s14s16;s8;d14;d15;s15s17;s18;s1;s2;s3;s4;s10;s16;s16;s17;s17;s19;s19;s19;s20;s20;s23;s23;s27;/rC:.8704,-1.5127,0;-.0014,-1.009,0;2.6073,.5096,0;.8682,.5035,0;1.7408,.0045,0;3.4805,.013,0;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;8.9683,-2.8159,0;2.6142,-1.5052,0;5.222,.0166,0;-.8662,.4998,0;6.0805,1.5202,0;9.576,-1.466,0;8.6966,.0402,0;7.1974,-2.2516,0;.8715,-2.0127,0;-.4346,-1.2586,0;2.6046,1.0096,0;.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;9.9966,-3.2546,0;9.2343,-3.9018,0;9.939,-3.9594,0;8.5871,-3.1395,0;9.3494,-2.4923,0;-1.2991,.2496,0;-.8663,.9998,0;7.3711,-2.7204,0;
Duplicates	CHEMBL102252
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102252.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102252.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102252.sdf