CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07234 (6633)

Formula C₁₇H₁₅N₃O₂

MW 293.32

InChIKey MCBPNFWHHNJTGN-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 2.6716

PSA 71.09

MR 82.6784

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.11649

PM7_Total_Energy_ev -3436.64604

PM7_Electronic_Energy_ev -24887.06771

PM7_Dipole_Debye 8.56599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.864

PM7_LUMO_Energy_ev -0.838

PM7_COSMO_Area_square_ang 307.68

PM7_COSMO_Volue_cubic_ang 355.67

PM7_Electron_Affinity_ev 0.838

PM7_Ionization_Energy_ev 7.864

PM7_Energy_Gap_ev 7.026

PM7_Global_Hardness_ev 3.513

PM7_Global_Softness_ev 0.2846569883290635

PM7_Chemical_Potential_ev -4.351

PM7_Electronigativity_ev 4.351

PM7_Back_Donation_Energy_ev -0.87825

PM7_Electrophilicity_ev 2.6944493310560773

OPENEYE_Name 3-[[(1~{R})-1-phenylethyl]amino]-4-(4-pyridylamino)cyclobut-3-ene-1,2-dione

SMILES c1ccc(cc1)C(C)Nc2c(c(=O)c2=O)Nc3ccncc3

Canonical_SMILES C[C@H](c1ccccc1)NC1=C(C(=O)C1=O)Nc1ccncc1

InChI 1/C17H15N3O2/c1-11(12-5-3-2-4-6-12)19-14-15(17(22)16(14)21)20-13-7-9-18-10-8-13/h2-11,19H,1H3,(H,18,20)/f/h20H

InChI_3D 1S/C17H15N3O2/c1-11(12-5-3-2-4-6-12)19-14-15(17(22)16(14)21)20-13-7-9-18-10-8-13/h2-11,19H,1H3,(H,18,20)/t11-/m1/s1

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,8,9,17,10,11,13,12,15,14,18,20,19,22,21/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;;d12;s12;s13s14;;s10s16;s8d9;s11s12;s13s17;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s19;s20;/rC:2.1318,-6.0782,0;2.1347,-5.0781,0;1.2672,-6.5807,0;1.2641,-4.5755,0;.3966,-6.0781,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.3907,-5.073,0;;-.866,-1.5,0;-1.1248,-2.4659,0;-1.832,-1.2412,0;-2.0908,-2.2071,0;-1.9909,-3.698,0;-1.1248,-4.198,0;0,2.0104,0;0,-1,0;-.6248,-3.332,0;-2.332,-.3752,0;-2.9568,-2.7071,0;2.5648,-6.3282,0;2.568,-4.8288,0;1.2679,-7.0807,0;1.2656,-4.0756,0;-.0356,-6.3294,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,-3.265,0;-2.2409,-4.131,0;-2.4239,-3.448,0;-1.3748,-4.631,0;.433,-1.25,0;-.1248,-3.332,0;

Duplicates DB07234

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07234.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07234.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07234.sdf

Formula	C₁₇H₁₅N₃O₂
MW	293.32
InChIKey	MCBPNFWHHNJTGN-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	2.6716
PSA	71.09
MR	82.6784
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.11649
PM7_Total_Energy_ev	-3436.64604
PM7_Electronic_Energy_ev	-24887.06771
PM7_Dipole_Debye	8.56599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.864
PM7_LUMO_Energy_ev	-0.838
PM7_COSMO_Area_square_ang	307.68
PM7_COSMO_Volue_cubic_ang	355.67
PM7_Electron_Affinity_ev	0.838
PM7_Ionization_Energy_ev	7.864
PM7_Energy_Gap_ev	7.026
PM7_Global_Hardness_ev	3.513
PM7_Global_Softness_ev	0.2846569883290635
PM7_Chemical_Potential_ev	-4.351
PM7_Electronigativity_ev	4.351
PM7_Back_Donation_Energy_ev	-0.87825
PM7_Electrophilicity_ev	2.6944493310560773
OPENEYE_Name	3-[[(1~{R})-1-phenylethyl]amino]-4-(4-pyridylamino)cyclobut-3-ene-1,2-dione
SMILES	c1ccc(cc1)C(C)Nc2c(c(=O)c2=O)Nc3ccncc3
Canonical_SMILES	C[C@H](c1ccccc1)NC1=C(C(=O)C1=O)Nc1ccncc1
InChI	1/C17H15N3O2/c1-11(12-5-3-2-4-6-12)19-14-15(17(22)16(14)21)20-13-7-9-18-10-8-13/h2-11,19H,1H3,(H,18,20)/f/h20H
InChI_3D	1S/C17H15N3O2/c1-11(12-5-3-2-4-6-12)19-14-15(17(22)16(14)21)20-13-7-9-18-10-8-13/h2-11,19H,1H3,(H,18,20)/t11-/m1/s1
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,8,9,17,10,11,13,12,15,14,18,20,19,22,21/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;;d12;s12;s13s14;;s10s16;s8d9;s11s12;s13s17;d14;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s19;s20;/rC:2.1318,-6.0782,0;2.1347,-5.0781,0;1.2672,-6.5807,0;1.2641,-4.5755,0;.3966,-6.0781,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.3907,-5.073,0;;-.866,-1.5,0;-1.1248,-2.4659,0;-1.832,-1.2412,0;-2.0908,-2.2071,0;-1.9909,-3.698,0;-1.1248,-4.198,0;0,2.0104,0;0,-1,0;-.6248,-3.332,0;-2.332,-.3752,0;-2.9568,-2.7071,0;2.5648,-6.3282,0;2.568,-4.8288,0;1.2679,-7.0807,0;1.2656,-4.0756,0;-.0356,-6.3294,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7409,-3.265,0;-2.2409,-4.131,0;-2.4239,-3.448,0;-1.3748,-4.631,0;.433,-1.25,0;-.1248,-3.332,0;
Duplicates	DB07234
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07234.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07234.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07234.sdf