CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12515 (10281)

Formula C₂₀H₁₇N₃O₄

MW 363.37

InChIKey FUXVKZWTXQUGMW-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 -74.92547

PM7_Total_Energy_ev -4425.15288

PM7_Electronic_Energy_ev -34857.54579

PM7_Dipole_Debye 9.19601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.694

PM7_LUMO_Energy_ev -1.592

PM7_COSMO_Area_square_ang 348.48

PM7_COSMO_Volue_cubic_ang 399.68

PM7_Electron_Affinity_ev 1.592

PM7_Ionization_Energy_ev 8.694

PM7_Energy_Gap_ev 7.102

PM7_Global_Hardness_ev 3.551

PM7_Global_Softness_ev 0.28161081385525205

PM7_Chemical_Potential_ev -5.143

PM7_Electronigativity_ev 5.143

PM7_Back_Donation_Energy_ev -0.88775

PM7_Electrophilicity_ev 3.724366234863419

OPENEYE_Name (19~{S})-8-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 c1cc2c(cc3c(n2)-c4cc5c(c(=O)n4C3)COC(=O)C5(CC)O)c(c1)N

Canonical_SMILES CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4cccc(c4cc3Cn1c2=O)N

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

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

AuxInfo 1/0/N:19,20,1,3,2,4,10,16,17,6,5,13,12,8,7,11,9,14,15,18,23,21,22,24,25,27,26/rA:44cCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2s5;d3s5;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:-.0014,-1.009,0;.8704,-1.5127,0;;2.6073,.5096,0;1.7408,.0045,0;3.4805,.013,0;1.7418,-1.004,0;.8682,.5035,0;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;.8652,1.5035,0;6.0805,1.5202,0;9.576,-1.466,0;8.6966,.0402,0;7.1974,-2.2516,0;-.4346,-1.2586,0;.8715,-2.0127,0;-.4331,.2499,0;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;8.5871,-3.1395,0;9.3494,-2.4923,0;.4314,1.7522,0;1.2974,1.7548,0;7.3711,-2.7204,0;

Duplicates DB12515

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12515.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12515.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12515.sdf

Formula	C₂₀H₁₇N₃O₄
MW	363.37
InChIKey	FUXVKZWTXQUGMW-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	-74.92547
PM7_Total_Energy_ev	-4425.15288
PM7_Electronic_Energy_ev	-34857.54579
PM7_Dipole_Debye	9.19601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.694
PM7_LUMO_Energy_ev	-1.592
PM7_COSMO_Area_square_ang	348.48
PM7_COSMO_Volue_cubic_ang	399.68
PM7_Electron_Affinity_ev	1.592
PM7_Ionization_Energy_ev	8.694
PM7_Energy_Gap_ev	7.102
PM7_Global_Hardness_ev	3.551
PM7_Global_Softness_ev	0.28161081385525205
PM7_Chemical_Potential_ev	-5.143
PM7_Electronigativity_ev	5.143
PM7_Back_Donation_Energy_ev	-0.88775
PM7_Electrophilicity_ev	3.724366234863419
OPENEYE_Name	(19~{S})-8-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	c1cc2c(cc3c(n2)-c4cc5c(c(=O)n4C3)COC(=O)C5(CC)O)c(c1)N
Canonical_SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4cccc(c4cc3Cn1c2=O)N
InChI	1/C20H17N3O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3
InChI_3D	1S/C20H17N3O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3/t20-/m0/s1
AuxInfo	1/0/N:19,20,1,3,2,4,10,16,17,6,5,13,12,8,7,11,9,14,15,18,23,21,22,24,25,27,26/rA:44cCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2s5;d3s5;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:-.0014,-1.009,0;.8704,-1.5127,0;;2.6073,.5096,0;1.7408,.0045,0;3.4805,.013,0;1.7418,-1.004,0;.8682,.5035,0;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;.8652,1.5035,0;6.0805,1.5202,0;9.576,-1.466,0;8.6966,.0402,0;7.1974,-2.2516,0;-.4346,-1.2586,0;.8715,-2.0127,0;-.4331,.2499,0;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;8.5871,-3.1395,0;9.3494,-2.4923,0;.4314,1.7522,0;1.2974,1.7548,0;7.3711,-2.7204,0;
Duplicates	DB12515
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12515.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12515.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12515.sdf