CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07286_t0 (6699)

Formula C₁₄H₁₂ClN₃O₃

MW 305.72

InChIKey KEJORAMIZFOODM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

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 0.96

logP 1.42478

PSA 84.64

MR 82.0368

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.09813

PM7_Total_Energy_ev -3592.31932

PM7_Electronic_Energy_ev -24831.06288

PM7_Dipole_Debye 9.86242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.834

PM7_LUMO_Energy_ev -1.136

PM7_COSMO_Area_square_ang 291.81

PM7_COSMO_Volue_cubic_ang 332.69

PM7_Electron_Affinity_ev 1.136

PM7_Ionization_Energy_ev 9.834

PM7_Energy_Gap_ev 8.698

PM7_Global_Hardness_ev 4.349

PM7_Global_Softness_ev 0.22993791676247413

PM7_Chemical_Potential_ev -5.485

PM7_Electronigativity_ev 5.485

PM7_Back_Donation_Energy_ev -1.08725

PM7_Electrophilicity_ev 3.458866980915153

OPENEYE_Name 4-[(7~{R},7~{a}~{S})-7-hydroxy-1,3-dioxo-5,6,7,7~{a}-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methyl-benzonitrile

SMILES C(#N)c1ccc(c(c1Cl)C)N2C(=O)C3C(CCN3C2=O)O

Canonical_SMILES N#Cc1ccc(c(c1Cl)C)N1C(=O)[C@H]2N(C1=O)CC[C@H]2O

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/h2-3,10,12,19H,4-5H2,1H3

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/h2-3,10,12,19H,4-5H2,1H3/t10-,12+/m1/s1

AuxInfo 1/0/N:14,2,3,10,11,1,5,4,6,13,7,12,8,9,21,15,17,16,20,18,19/rA:33cCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHH/rB:;d2;s1s2;;s3d5;d4s5;;;;s10;s8;s10s12;s5;t1;s6s8s9;s9s11s12;d8;d9;s13;s7;s2;s3;s10;s10;s11;s11;s12;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;-1.2981,2.4156,0;-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;-1.5379,1.0051,0;-.1534,1.0654,0;-5.2491,2.0282,0;-4.3889,1.5182,0;-4.564,2.2033,0;-1.0041,2.82,0;

Duplicates DB07286_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07286_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07286_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07286_t0.sdf

Formula	C₁₄H₁₂ClN₃O₃
MW	305.72
InChIKey	KEJORAMIZFOODM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
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	0.96
logP	1.42478
PSA	84.64
MR	82.0368
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.09813
PM7_Total_Energy_ev	-3592.31932
PM7_Electronic_Energy_ev	-24831.06288
PM7_Dipole_Debye	9.86242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.834
PM7_LUMO_Energy_ev	-1.136
PM7_COSMO_Area_square_ang	291.81
PM7_COSMO_Volue_cubic_ang	332.69
PM7_Electron_Affinity_ev	1.136
PM7_Ionization_Energy_ev	9.834
PM7_Energy_Gap_ev	8.698
PM7_Global_Hardness_ev	4.349
PM7_Global_Softness_ev	0.22993791676247413
PM7_Chemical_Potential_ev	-5.485
PM7_Electronigativity_ev	5.485
PM7_Back_Donation_Energy_ev	-1.08725
PM7_Electrophilicity_ev	3.458866980915153
OPENEYE_Name	4-[(7~{R},7~{a}~{S})-7-hydroxy-1,3-dioxo-5,6,7,7~{a}-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methyl-benzonitrile
SMILES	C(#N)c1ccc(c(c1Cl)C)N2C(=O)C3C(CCN3C2=O)O
Canonical_SMILES	N#Cc1ccc(c(c1Cl)C)N1C(=O)[C@H]2N(C1=O)CC[C@H]2O
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/h2-3,10,12,19H,4-5H2,1H3
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/h2-3,10,12,19H,4-5H2,1H3/t10-,12+/m1/s1
AuxInfo	1/0/N:14,2,3,10,11,1,5,4,6,13,7,12,8,9,21,15,17,16,20,18,19/rA:33cCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHH/rB:;d2;s1s2;;s3d5;d4s5;;;;s10;s8;s10s12;s5;t1;s6s8s9;s9s11s12;d8;d9;s13;s7;s2;s3;s10;s10;s11;s11;s12;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;-1.2981,2.4156,0;-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;-1.5379,1.0051,0;-.1534,1.0654,0;-5.2491,2.0282,0;-4.3889,1.5182,0;-4.564,2.2033,0;-1.0041,2.82,0;
Duplicates	DB07286_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07286_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07286_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07286_t0.sdf