CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07286_t1 (6700)

Formula C₁₄H₁₁ClN₃O₃

MW 304.71

InChIKey ZHVQJONIPYDBTP-JDPHNZTONA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 1.61518

PSA 91.18

MR 76.8258

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.74946

PM7_Total_Energy_ev -3580.88971

PM7_Electronic_Energy_ev -24163.51496

PM7_Dipole_Debye 2.70576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.009

PM7_LUMO_Energy_ev 1.84

PM7_COSMO_Area_square_ang 293.95

PM7_COSMO_Volue_cubic_ang 330.22

PM7_Electron_Affinity_ev -1.84

PM7_Ionization_Energy_ev 4.009

PM7_Energy_Gap_ev 5.849

PM7_Global_Hardness_ev 2.9245

PM7_Global_Softness_ev 0.3419387929560609

PM7_Chemical_Potential_ev -1.0845

PM7_Electronigativity_ev 1.0845

PM7_Back_Donation_Energy_ev -0.731125

PM7_Electrophilicity_ev 0.20108398871601985

OPENEYE_Name (7~{R})-2-(3-chloro-4-cyano-2-methyl-phenyl)-7-hydroxy-3-oxo-6,7-dihydro-5~{H}-pyrrolo[1,2-c]imidazol-1-olate

SMILES C(#N)c1ccc(c(c1Cl)C)n2c(c3n(c2=O)CCC3O)[O-]

Canonical_SMILES N#Cc1ccc(c(c1Cl)C)n1c(=O)n2c(c1O)[C@@H](CC2)O

InChI 1/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,19-20H,4-5H2,1H3/p-1/fC14H11ClN3O3/h20h/q-1

InChI_3D 1S/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,19-20H,4-5H2,1H3/t10-/m1/s1

AuxInfo 1/1/N:14,2,3,10,11,1,5,4,6,13,7,12,8,9,21,15,17,16,20,18,19/F:m/rA:32cCCCCCCCCCCCCCCNNNO-OOClHHHHHHHHHHH/rB:;d2;s1s2;;s3d5;d4s5;;;;s10;d8;s10s12;s5;t1;s6s8s9;s9s11s12;s8;d9;s13;s7;s2;s3;s10;s10;s11;s11;s13;s14;s14;s14;s20;/rC:-7.8389,.0642,0;-6.3439,-.8163,0;-5.3439,-.822,0;-6.839,.0585,0;-5.329,.9131,0;-4.8339,.0382,0;-6.334,.9277,0;-2.4879,.8237,0;-2.5043,-.7942,0;;-.5952,-.8105,0;-1.54,.5051,0;-.5871,.8166,0;-4.819,1.7732,0;-8.8389,.0699,0;-3.084,.0206,0;-1.5501,-.4949,0;-2.7873,1.7778,0;-2.8229,-1.7421,0;-.9934,1.7303,0;-6.8265,1.798,0;-6.597,-1.2475,0;-5.0976,-1.2572,0;.3732,.3327,0;.3699,-.3364,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-.1534,1.0654,0;-5.2491,2.0282,0;-4.3889,1.5182,0;-4.564,2.2033,0;-1.4906,1.7828,0;

Duplicates DB07286_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07286_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07286_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07286_t1.sdf

Formula	C₁₄H₁₁ClN₃O₃
MW	304.71
InChIKey	ZHVQJONIPYDBTP-JDPHNZTONA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	1.61518
PSA	91.18
MR	76.8258
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.74946
PM7_Total_Energy_ev	-3580.88971
PM7_Electronic_Energy_ev	-24163.51496
PM7_Dipole_Debye	2.70576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.009
PM7_LUMO_Energy_ev	1.84
PM7_COSMO_Area_square_ang	293.95
PM7_COSMO_Volue_cubic_ang	330.22
PM7_Electron_Affinity_ev	-1.84
PM7_Ionization_Energy_ev	4.009
PM7_Energy_Gap_ev	5.849
PM7_Global_Hardness_ev	2.9245
PM7_Global_Softness_ev	0.3419387929560609
PM7_Chemical_Potential_ev	-1.0845
PM7_Electronigativity_ev	1.0845
PM7_Back_Donation_Energy_ev	-0.731125
PM7_Electrophilicity_ev	0.20108398871601985
OPENEYE_Name	(7~{R})-2-(3-chloro-4-cyano-2-methyl-phenyl)-7-hydroxy-3-oxo-6,7-dihydro-5~{H}-pyrrolo[1,2-c]imidazol-1-olate
SMILES	C(#N)c1ccc(c(c1Cl)C)n2c(c3n(c2=O)CCC3O)[O-]
Canonical_SMILES	N#Cc1ccc(c(c1Cl)C)n1c(=O)n2c(c1O)[C@@H](CC2)O
InChI	1/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,19-20H,4-5H2,1H3/p-1/fC14H11ClN3O3/h20h/q-1
InChI_3D	1S/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,19-20H,4-5H2,1H3/t10-/m1/s1
AuxInfo	1/1/N:14,2,3,10,11,1,5,4,6,13,7,12,8,9,21,15,17,16,20,18,19/F:m/rA:32cCCCCCCCCCCCCCCNNNO-OOClHHHHHHHHHHH/rB:;d2;s1s2;;s3d5;d4s5;;;;s10;d8;s10s12;s5;t1;s6s8s9;s9s11s12;s8;d9;s13;s7;s2;s3;s10;s10;s11;s11;s13;s14;s14;s14;s20;/rC:-7.8389,.0642,0;-6.3439,-.8163,0;-5.3439,-.822,0;-6.839,.0585,0;-5.329,.9131,0;-4.8339,.0382,0;-6.334,.9277,0;-2.4879,.8237,0;-2.5043,-.7942,0;;-.5952,-.8105,0;-1.54,.5051,0;-.5871,.8166,0;-4.819,1.7732,0;-8.8389,.0699,0;-3.084,.0206,0;-1.5501,-.4949,0;-2.7873,1.7778,0;-2.8229,-1.7421,0;-.9934,1.7303,0;-6.8265,1.798,0;-6.597,-1.2475,0;-5.0976,-1.2572,0;.3732,.3327,0;.3699,-.3364,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-.1534,1.0654,0;-5.2491,2.0282,0;-4.3889,1.5182,0;-4.564,2.2033,0;-1.4906,1.7828,0;
Duplicates	DB07286_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07286_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07286_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07286_t1.sdf