CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12357_p7 (10112)

Formula C₁₄H₁₃ClN₃O₂

MW 290.73

InChIKey JJWLXRKVUJDJKG-LVJFUBMYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 3.2902

PSA 75.5

MR 82.0981

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.75553

PM7_Total_Energy_ev -3303.32529

PM7_Electronic_Energy_ev -22584.79471

PM7_Dipole_Debye 16.78859

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.035

PM7_LUMO_Energy_ev -4.368

PM7_COSMO_Area_square_ang 289.36

PM7_COSMO_Volue_cubic_ang 313.35

PM7_Electron_Affinity_ev 4.368

PM7_Ionization_Energy_ev 12.035

PM7_Energy_Gap_ev 7.667

PM7_Global_Hardness_ev 3.8335

PM7_Global_Softness_ev 0.2608582235554976

PM7_Chemical_Potential_ev -8.2015

PM7_Electronigativity_ev 8.2015

PM7_Back_Donation_Energy_ev -0.958375

PM7_Electrophilicity_ev 8.773262325551062

OPENEYE_Name 8-chloro-2-[(2~{S})-pyrrolidin-1-ium-2-yl]-3~{H}-benzofuro[3,2-d]pyrimidin-4-one

SMILES c1cc(cc2c1oc3c2nc([nH]c3=O)C4CCC[NH2+]4)Cl

Canonical_SMILES Clc1ccc2c(c1)c1nc([nH]c(=O)c1o2)[C@@H]1CCC[NH2+]1

InChI 1/C14H12ClN3O2/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9/h3-4,6,9,16H,1-2,5H2,(H,17,18,19)/p+1/fC14H13ClN3O2/h16,18H/q+1

InChI_3D 1S/C14H12ClN3O2/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9/h3-4,6,9,16H,1-2,5H2,(H,17,18,19)/p+1/t9-/m0/s1

AuxInfo 1/1/N:11,12,2,1,13,3,7,4,14,6,5,8,10,9,20,17,15,16,18,19/F:m/rA:33cCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d4;s2d3;d5;s8;;;s11;s11;s10s12;s5d10;s9s10;s13s14;d9;s6s8;s7;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s16;s17;s17;/rC:-.6715,.7607,0;;-1.3124,-1.1604,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-.3205,-.9605,0;-3.2868,.5554,0;-4.2648,.7681,0;-4.6369,-.9329,0;-6.3251,-3.7664,0;-6.6281,-2.8119,0;-5.3252,-3.7706,0;-5.8153,-2.2267,0;-3.6518,-1.1492,0;-4.9434,.0258,0;-5.0063,-2.8224,0;-4.568,1.721,0;-2.4768,1.1478,0;.3417,-1.7098,0;-.5139,1.2352,0;.49,.0996,0;-1.4713,-1.6345,0;-6.8148,-3.8675,0;-6.2754,-4.2639,0;-6.8759,-2.3776,0;-7.0861,-3.0125,0;-5.3805,-4.2675,0;-4.837,-3.8785,0;-6.148,-1.8534,0;-5.4318,.1328,0;-4.5514,-3.0298,0;-4.753,-2.3913,0;

Duplicates DB12357_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12357_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12357_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12357_p7.sdf

Formula	C₁₄H₁₃ClN₃O₂
MW	290.73
InChIKey	JJWLXRKVUJDJKG-LVJFUBMYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	3.2902
PSA	75.5
MR	82.0981
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.75553
PM7_Total_Energy_ev	-3303.32529
PM7_Electronic_Energy_ev	-22584.79471
PM7_Dipole_Debye	16.78859
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.035
PM7_LUMO_Energy_ev	-4.368
PM7_COSMO_Area_square_ang	289.36
PM7_COSMO_Volue_cubic_ang	313.35
PM7_Electron_Affinity_ev	4.368
PM7_Ionization_Energy_ev	12.035
PM7_Energy_Gap_ev	7.667
PM7_Global_Hardness_ev	3.8335
PM7_Global_Softness_ev	0.2608582235554976
PM7_Chemical_Potential_ev	-8.2015
PM7_Electronigativity_ev	8.2015
PM7_Back_Donation_Energy_ev	-0.958375
PM7_Electrophilicity_ev	8.773262325551062
OPENEYE_Name	8-chloro-2-[(2~{S})-pyrrolidin-1-ium-2-yl]-3~{H}-benzofuro[3,2-d]pyrimidin-4-one
SMILES	c1cc(cc2c1oc3c2nc([nH]c3=O)C4CCC[NH2+]4)Cl
Canonical_SMILES	Clc1ccc2c(c1)c1nc([nH]c(=O)c1o2)[C@@H]1CCC[NH2+]1
InChI	1/C14H12ClN3O2/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9/h3-4,6,9,16H,1-2,5H2,(H,17,18,19)/p+1/fC14H13ClN3O2/h16,18H/q+1
InChI_3D	1S/C14H12ClN3O2/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9/h3-4,6,9,16H,1-2,5H2,(H,17,18,19)/p+1/t9-/m0/s1
AuxInfo	1/1/N:11,12,2,1,13,3,7,4,14,6,5,8,10,9,20,17,15,16,18,19/F:m/rA:33cCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d4;s2d3;d5;s8;;;s11;s11;s10s12;s5d10;s9s10;s13s14;d9;s6s8;s7;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s16;s17;s17;/rC:-.6715,.7607,0;;-1.3124,-1.1604,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-.3205,-.9605,0;-3.2868,.5554,0;-4.2648,.7681,0;-4.6369,-.9329,0;-6.3251,-3.7664,0;-6.6281,-2.8119,0;-5.3252,-3.7706,0;-5.8153,-2.2267,0;-3.6518,-1.1492,0;-4.9434,.0258,0;-5.0063,-2.8224,0;-4.568,1.721,0;-2.4768,1.1478,0;.3417,-1.7098,0;-.5139,1.2352,0;.49,.0996,0;-1.4713,-1.6345,0;-6.8148,-3.8675,0;-6.2754,-4.2639,0;-6.8759,-2.3776,0;-7.0861,-3.0125,0;-5.3805,-4.2675,0;-4.837,-3.8785,0;-6.148,-1.8534,0;-5.4318,.1328,0;-4.5514,-3.0298,0;-4.753,-2.3913,0;
Duplicates	DB12357_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12357_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12357_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12357_p7.sdf