CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16841 (13133)

Formula C₁₁H₁₀N₂O₂

MW 202.21

InChIKey HJQILFPVRNHTIG-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 1.8706

PSA 54.98

MR 56.3397

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.73078

PM7_Total_Energy_ev -2448.0003

PM7_Electronic_Energy_ev -13911.08689

PM7_Dipole_Debye 5.45964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.318

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 228.49

PM7_COSMO_Volue_cubic_ang 236.9

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 9.318

PM7_Energy_Gap_ev 8.41

PM7_Global_Hardness_ev 4.205

PM7_Global_Softness_ev 0.23781212841854935

PM7_Chemical_Potential_ev -5.113

PM7_Electronigativity_ev 5.113

PM7_Back_Donation_Energy_ev -1.05125

PM7_Electrophilicity_ev 3.1085337693222352

OPENEYE_Name 5-(3-methylphenoxy)-1~{H}-pyrimidin-2-one

SMILES c1cc(cc(c1)Oc2c[nH]c(=O)nc2)C

Canonical_SMILES Cc1cccc(c1)Oc1cnc(=O)[nH]c1

InChI 1/C11H10N2O2/c1-8-3-2-4-9(5-8)15-10-6-12-11(14)13-7-10/h2-7H,1H3,(H,12,13,14)/f/h12H

InChI_3D 1S/C11H10N2O2/c1-8-3-2-4-9(5-8)15-10-6-12-11(14)13-7-10/h2-7H,1H3,(H,12,13,14)

AuxInfo 1/1/N:11,1,2,3,4,7,8,5,6,9,10,13,12,14,15/E:(6,7)(12,13)/F:m/rA:25nCCCCCCCCCCCNNOOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;d7s8;;s5;d8s10;s7s10;d10;s6s9;s1;s2;s3;s4;s7;s8;s11;s11;s11;s13;/rC:-4.1261,.3745,0;-4.1245,1.3745,0;-3.2548,-.1269,0;-2.3894,1.3768,0;-3.2606,1.8782,0;-2.3821,.3717,0;0,1.0051,0;.8674,-.4976,0;;1.7348,1.0051,0;-3.2635,2.8782,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;-.8653,-.5012,0;-4.5591,.1245,0;-4.5579,1.6239,0;-3.2556,-.6269,0;-1.9575,1.6287,0;-.4337,1.2538,0;.8674,-.9976,0;-2.7635,2.8796,0;-3.7635,2.8768,0;-3.2649,3.3782,0;.8674,2.0126,0;

Duplicates DB16841

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16841.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16841.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16841.sdf

Formula	C₁₁H₁₀N₂O₂
MW	202.21
InChIKey	HJQILFPVRNHTIG-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	1.8706
PSA	54.98
MR	56.3397
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.73078
PM7_Total_Energy_ev	-2448.0003
PM7_Electronic_Energy_ev	-13911.08689
PM7_Dipole_Debye	5.45964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.318
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	228.49
PM7_COSMO_Volue_cubic_ang	236.9
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	9.318
PM7_Energy_Gap_ev	8.41
PM7_Global_Hardness_ev	4.205
PM7_Global_Softness_ev	0.23781212841854935
PM7_Chemical_Potential_ev	-5.113
PM7_Electronigativity_ev	5.113
PM7_Back_Donation_Energy_ev	-1.05125
PM7_Electrophilicity_ev	3.1085337693222352
OPENEYE_Name	5-(3-methylphenoxy)-1~{H}-pyrimidin-2-one
SMILES	c1cc(cc(c1)Oc2c[nH]c(=O)nc2)C
Canonical_SMILES	Cc1cccc(c1)Oc1cnc(=O)[nH]c1
InChI	1/C11H10N2O2/c1-8-3-2-4-9(5-8)15-10-6-12-11(14)13-7-10/h2-7H,1H3,(H,12,13,14)/f/h12H
InChI_3D	1S/C11H10N2O2/c1-8-3-2-4-9(5-8)15-10-6-12-11(14)13-7-10/h2-7H,1H3,(H,12,13,14)
AuxInfo	1/1/N:11,1,2,3,4,7,8,5,6,9,10,13,12,14,15/E:(6,7)(12,13)/F:m/rA:25nCCCCCCCCCCCNNOOHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;d7s8;;s5;d8s10;s7s10;d10;s6s9;s1;s2;s3;s4;s7;s8;s11;s11;s11;s13;/rC:-4.1261,.3745,0;-4.1245,1.3745,0;-3.2548,-.1269,0;-2.3894,1.3768,0;-3.2606,1.8782,0;-2.3821,.3717,0;0,1.0051,0;.8674,-.4976,0;;1.7348,1.0051,0;-3.2635,2.8782,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;-.8653,-.5012,0;-4.5591,.1245,0;-4.5579,1.6239,0;-3.2556,-.6269,0;-1.9575,1.6287,0;-.4337,1.2538,0;.8674,-.9976,0;-2.7635,2.8796,0;-3.7635,2.8768,0;-3.2649,3.3782,0;.8674,2.0126,0;
Duplicates	DB16841
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16841.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16841.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16841.sdf