CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12357_p0 (10111)

Formula C₁₄H₁₂ClN₃O₂

MW 289.72

InChIKey JJWLXRKVUJDJKG-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 3.076

PSA 70.92

MR 81.1354

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.45029

PM7_Total_Energy_ev -3296.52664

PM7_Electronic_Energy_ev -22007.53274

PM7_Dipole_Debye 3.89365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.351

PM7_LUMO_Energy_ev -1.327

PM7_COSMO_Area_square_ang 289.69

PM7_COSMO_Volue_cubic_ang 310.2

PM7_Electron_Affinity_ev 1.327

PM7_Ionization_Energy_ev 9.351

PM7_Energy_Gap_ev 8.024

PM7_Global_Hardness_ev 4.012

PM7_Global_Softness_ev 0.24925224327018944

PM7_Chemical_Potential_ev -5.339

PM7_Electronigativity_ev 5.339

PM7_Back_Donation_Energy_ev -1.003

PM7_Electrophilicity_ev 3.5524577517447655

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

SMILES c1cc(cc2c1oc3c2nc([nH]c3=O)C4CCCN4)Cl

Canonical_SMILES Clc1ccc2c(c1)c1nc([nH]c(=O)c1o2)[C@@H]1CCCN1

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)/f/h18H

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)/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:32cCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHH/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;/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;-5.8201,-3.2119,0;-6.1231,-2.2574,0;-4.8202,-3.2161,0;-5.3103,-1.6722,0;-3.6518,-1.1492,0;-4.9434,.0258,0;-4.5013,-2.2679,0;-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;-6.3098,-3.313,0;-5.7703,-3.7095,0;-6.3709,-1.8231,0;-6.5811,-2.458,0;-4.8755,-3.713,0;-4.332,-3.3241,0;-5.643,-1.299,0;-5.4318,.1328,0;-4.0245,-2.1173,0;

Duplicates DB12357_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12357_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12357_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12357_p0.sdf

Formula	C₁₄H₁₂ClN₃O₂
MW	289.72
InChIKey	JJWLXRKVUJDJKG-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	3.076
PSA	70.92
MR	81.1354
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.45029
PM7_Total_Energy_ev	-3296.52664
PM7_Electronic_Energy_ev	-22007.53274
PM7_Dipole_Debye	3.89365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.351
PM7_LUMO_Energy_ev	-1.327
PM7_COSMO_Area_square_ang	289.69
PM7_COSMO_Volue_cubic_ang	310.2
PM7_Electron_Affinity_ev	1.327
PM7_Ionization_Energy_ev	9.351
PM7_Energy_Gap_ev	8.024
PM7_Global_Hardness_ev	4.012
PM7_Global_Softness_ev	0.24925224327018944
PM7_Chemical_Potential_ev	-5.339
PM7_Electronigativity_ev	5.339
PM7_Back_Donation_Energy_ev	-1.003
PM7_Electrophilicity_ev	3.5524577517447655
OPENEYE_Name	8-chloro-2-[(2~{S})-pyrrolidin-2-yl]-3~{H}-benzofuro[3,2-d]pyrimidin-4-one
SMILES	c1cc(cc2c1oc3c2nc([nH]c3=O)C4CCCN4)Cl
Canonical_SMILES	Clc1ccc2c(c1)c1nc([nH]c(=O)c1o2)[C@@H]1CCCN1
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)/f/h18H
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)/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:32cCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHH/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;/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;-5.8201,-3.2119,0;-6.1231,-2.2574,0;-4.8202,-3.2161,0;-5.3103,-1.6722,0;-3.6518,-1.1492,0;-4.9434,.0258,0;-4.5013,-2.2679,0;-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;-6.3098,-3.313,0;-5.7703,-3.7095,0;-6.3709,-1.8231,0;-6.5811,-2.458,0;-4.8755,-3.713,0;-4.332,-3.3241,0;-5.643,-1.299,0;-5.4318,.1328,0;-4.0245,-2.1173,0;
Duplicates	DB12357_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12357_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12357_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12357_p0.sdf