CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04627 (4939)

Formula C₉H₁₀N₂O₅

MW 226.19

InChIKey UUGITDASWNOAGG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.5

logP -1.7451

PSA 93.81

MR 49.8526

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.12082

PM7_Total_Energy_ev -3087.88357

PM7_Electronic_Energy_ev -18488.9155

PM7_Dipole_Debye 7.22981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.828

PM7_LUMO_Energy_ev -0.399

PM7_COSMO_Area_square_ang 219.41

PM7_COSMO_Volue_cubic_ang 236.13

PM7_Electron_Affinity_ev 0.399

PM7_Ionization_Energy_ev 9.828

PM7_Energy_Gap_ev 9.429

PM7_Global_Hardness_ev 4.7145

PM7_Global_Softness_ev 0.21211157068618094

PM7_Chemical_Potential_ev -5.1135

PM7_Electronigativity_ev 5.1135

PM7_Back_Donation_Energy_ev -1.178625

PM7_Electrophilicity_ev 2.7731341870824053

OPENEYE_Name (2~{R},4~{R},5~{R},6~{S})-5-hydroxy-4-(hydroxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.0^{2,6}]dodeca-8,11-dien-10-one

SMILES c1cn2c(nc1=O)OC3C2OC(C3O)CO

Canonical_SMILES OC[C@H]1O[C@@H]2[C@H]([C@@H]1O)Oc1n2ccc(=O)n1

InChI 1/C9H10N2O5/c12-3-4-6(14)7-8(15-4)11-2-1-5(13)10-9(11)16-7/h1-2,4,6-8,12,14H,3H2

InChI_3D 1S/C9H10N2O5/c12-3-4-6(14)7-8(15-4)11-2-1-5(13)10-9(11)16-7/h1-2,4,6-8,12,14H,3H2/t4-,6-,7+,8-/m1/s1

AuxInfo 1/0/N:1,2,9,7,3,6,5,8,4,10,11,16,12,15,14,13/rA:26cCCCCCCCCCNNOOOOOHHHHHHHHHH/rB:d1;s1;;;s5;s6;s5;s7;s3d4;s2s4s8;d3;s4s5;s7s8;s6;s9;s1;s2;s5;s6;s7;s8;s9;s9;s15;s16;/rC:.0051,1.0055,0;.8736,1.5067,0;;1.7415,-.0079,0;3.2908,.4981,0;4.2422,.8118,0;4.2379,1.8138,0;2.6984,1.3061,0;4.5942,3.5271,0;.8635,-.5043,0;1.7426,.9967,0;-.8685,-.4956,0;2.6967,-.3194,0;3.2838,2.1191,0;5.9818,1.0022,0;4.7978,4.5062,0;-.4273,1.2566,0;.8754,2.0067,0;3.5855,.0942,0;4.3483,.3232,0;4.7354,1.7637,0;2.4039,1.7101,0;4.1047,3.6289,0;5.0837,3.4253,0;6.2774,.599,0;4.4247,4.8391,0;

Duplicates DB04627

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04627.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04627.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04627.sdf

Formula	C₉H₁₀N₂O₅
MW	226.19
InChIKey	UUGITDASWNOAGG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.5
logP	-1.7451
PSA	93.81
MR	49.8526
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.12082
PM7_Total_Energy_ev	-3087.88357
PM7_Electronic_Energy_ev	-18488.9155
PM7_Dipole_Debye	7.22981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.828
PM7_LUMO_Energy_ev	-0.399
PM7_COSMO_Area_square_ang	219.41
PM7_COSMO_Volue_cubic_ang	236.13
PM7_Electron_Affinity_ev	0.399
PM7_Ionization_Energy_ev	9.828
PM7_Energy_Gap_ev	9.429
PM7_Global_Hardness_ev	4.7145
PM7_Global_Softness_ev	0.21211157068618094
PM7_Chemical_Potential_ev	-5.1135
PM7_Electronigativity_ev	5.1135
PM7_Back_Donation_Energy_ev	-1.178625
PM7_Electrophilicity_ev	2.7731341870824053
OPENEYE_Name	(2~{R},4~{R},5~{R},6~{S})-5-hydroxy-4-(hydroxymethyl)-3,7-dioxa-1,9-diazatricyclo[6.4.0.0^{2,6}]dodeca-8,11-dien-10-one
SMILES	c1cn2c(nc1=O)OC3C2OC(C3O)CO
Canonical_SMILES	OC[C@H]1O[C@@H]2[C@H]([C@@H]1O)Oc1n2ccc(=O)n1
InChI	1/C9H10N2O5/c12-3-4-6(14)7-8(15-4)11-2-1-5(13)10-9(11)16-7/h1-2,4,6-8,12,14H,3H2
InChI_3D	1S/C9H10N2O5/c12-3-4-6(14)7-8(15-4)11-2-1-5(13)10-9(11)16-7/h1-2,4,6-8,12,14H,3H2/t4-,6-,7+,8-/m1/s1
AuxInfo	1/0/N:1,2,9,7,3,6,5,8,4,10,11,16,12,15,14,13/rA:26cCCCCCCCCCNNOOOOOHHHHHHHHHH/rB:d1;s1;;;s5;s6;s5;s7;s3d4;s2s4s8;d3;s4s5;s7s8;s6;s9;s1;s2;s5;s6;s7;s8;s9;s9;s15;s16;/rC:.0051,1.0055,0;.8736,1.5067,0;;1.7415,-.0079,0;3.2908,.4981,0;4.2422,.8118,0;4.2379,1.8138,0;2.6984,1.3061,0;4.5942,3.5271,0;.8635,-.5043,0;1.7426,.9967,0;-.8685,-.4956,0;2.6967,-.3194,0;3.2838,2.1191,0;5.9818,1.0022,0;4.7978,4.5062,0;-.4273,1.2566,0;.8754,2.0067,0;3.5855,.0942,0;4.3483,.3232,0;4.7354,1.7637,0;2.4039,1.7101,0;4.1047,3.6289,0;5.0837,3.4253,0;6.2774,.599,0;4.4247,4.8391,0;
Duplicates	DB04627
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04627.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04627.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04627.sdf