CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07598 (7069)

Formula C₁₃H₁₃NO₄

MW 247.25

InChIKey RQEPVMAYUINZRE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 1.3502

PSA 48

MR 66.1955

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.8602

PM7_Total_Energy_ev -3139.09858

PM7_Electronic_Energy_ev -20298.35437

PM7_Dipole_Debye 3.41501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.77

PM7_LUMO_Energy_ev -0.431

PM7_COSMO_Area_square_ang 248.65

PM7_COSMO_Volue_cubic_ang 265.6

PM7_Electron_Affinity_ev 0.431

PM7_Ionization_Energy_ev 8.77

PM7_Energy_Gap_ev 8.339

PM7_Global_Hardness_ev 4.1695

PM7_Global_Softness_ev 0.2398369109005876

PM7_Chemical_Potential_ev -4.6005

PM7_Electronigativity_ev 4.6005

PM7_Back_Donation_Energy_ev -1.042375

PM7_Electrophilicity_ev 2.538026172202902

OPENEYE_Name (12~{R})-4,7,11-trioxa-16-azatetracyclo[8.7.0.0^{3,8}.0^{12,16}]heptadeca-1,3(8),9-trien-17-one

SMILES c1c2c(cc3c1OCCO3)OC4CCCN4C2=O

Canonical_SMILES O=C1N2CCC[C@H]2Oc2c1cc1OCCOc1c2

InChI 1/C13H13NO4/c15-13-8-6-10-11(17-5-4-16-10)7-9(8)18-12-2-1-3-14(12)13/h6-7,12H,1-5H2

InChI_3D 1S/C13H13NO4/c15-13-8-6-10-11(17-5-4-16-10)7-9(8)18-12-2-1-3-14(12)13/h6-7,12H,1-5H2/t12-/m1/s1

AuxInfo 1/0/N:8,9,10,11,12,1,2,3,5,4,6,13,7,14,15,16,17,18/rA:31cCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;;s8;s8;;s11;s9;s7s10s13;d7;s4s11;s6s12;s5s13;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:2.6553,.517,0;2.656,-1.5176,0;3.5348,.0082,0;1.7714,.0106,0;3.5326,-1.0102,0;1.7758,-1.0134,0;4.4076,.5089,0;7.0184,-.0001,0;7.0184,-1.0088,0;6.1428,.5093,0;;.0094,-1.028,0;5.2775,-1.0088,0;5.2807,.0027,0;4.4099,1.5089,0;.8838,.5166,0;.8977,-1.5292,0;4.4063,-1.5119,0;2.6564,1.017,0;2.6571,-2.0176,0;7.1904,.4694,0;7.5107,-.0875,0;7.5184,-1.0088,0;7.0184,-1.5088,0;5.8199,.891,0;6.4641,.8924,0;-.4917,-.0907,0;-.1741,.4687,0;-.1571,-1.4995,0;-.4838,-.9458,0;5.4069,-1.4918,0;

Duplicates DB07598

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07598.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07598.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07598.sdf

Formula	C₁₃H₁₃NO₄
MW	247.25
InChIKey	RQEPVMAYUINZRE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	1.3502
PSA	48
MR	66.1955
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.8602
PM7_Total_Energy_ev	-3139.09858
PM7_Electronic_Energy_ev	-20298.35437
PM7_Dipole_Debye	3.41501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.77
PM7_LUMO_Energy_ev	-0.431
PM7_COSMO_Area_square_ang	248.65
PM7_COSMO_Volue_cubic_ang	265.6
PM7_Electron_Affinity_ev	0.431
PM7_Ionization_Energy_ev	8.77
PM7_Energy_Gap_ev	8.339
PM7_Global_Hardness_ev	4.1695
PM7_Global_Softness_ev	0.2398369109005876
PM7_Chemical_Potential_ev	-4.6005
PM7_Electronigativity_ev	4.6005
PM7_Back_Donation_Energy_ev	-1.042375
PM7_Electrophilicity_ev	2.538026172202902
OPENEYE_Name	(12~{R})-4,7,11-trioxa-16-azatetracyclo[8.7.0.0^{3,8}.0^{12,16}]heptadeca-1,3(8),9-trien-17-one
SMILES	c1c2c(cc3c1OCCO3)OC4CCCN4C2=O
Canonical_SMILES	O=C1N2CCC[C@H]2Oc2c1cc1OCCOc1c2
InChI	1/C13H13NO4/c15-13-8-6-10-11(17-5-4-16-10)7-9(8)18-12-2-1-3-14(12)13/h6-7,12H,1-5H2
InChI_3D	1S/C13H13NO4/c15-13-8-6-10-11(17-5-4-16-10)7-9(8)18-12-2-1-3-14(12)13/h6-7,12H,1-5H2/t12-/m1/s1
AuxInfo	1/0/N:8,9,10,11,12,1,2,3,5,4,6,13,7,14,15,16,17,18/rA:31cCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;;s8;s8;;s11;s9;s7s10s13;d7;s4s11;s6s12;s5s13;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:2.6553,.517,0;2.656,-1.5176,0;3.5348,.0082,0;1.7714,.0106,0;3.5326,-1.0102,0;1.7758,-1.0134,0;4.4076,.5089,0;7.0184,-.0001,0;7.0184,-1.0088,0;6.1428,.5093,0;;.0094,-1.028,0;5.2775,-1.0088,0;5.2807,.0027,0;4.4099,1.5089,0;.8838,.5166,0;.8977,-1.5292,0;4.4063,-1.5119,0;2.6564,1.017,0;2.6571,-2.0176,0;7.1904,.4694,0;7.5107,-.0875,0;7.5184,-1.0088,0;7.0184,-1.5088,0;5.8199,.891,0;6.4641,.8924,0;-.4917,-.0907,0;-.1741,.4687,0;-.1571,-1.4995,0;-.4838,-.9458,0;5.4069,-1.4918,0;
Duplicates	DB07598
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07598.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07598.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07598.sdf