CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13801_s0_p0_t0 (11595)

Formula C₁₁H₁₁Cl₂N₃O

MW 272.13

InChIKey RLWRMIYXDPXIEX-YGPBECBDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 2.6327

PSA 58.69

MR 75.2714

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.10428

PM7_Total_Energy_ev -2886.47582

PM7_Electronic_Energy_ev -18018.29653

PM7_Dipole_Debye 4.99651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev -0.569

PM7_COSMO_Area_square_ang 270.85

PM7_COSMO_Volue_cubic_ang 294.37

PM7_Electron_Affinity_ev 0.569

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 8.1

PM7_Global_Hardness_ev 4.05

PM7_Global_Softness_ev 0.24691358024691357

PM7_Chemical_Potential_ev -4.619

PM7_Electronigativity_ev 4.619

PM7_Back_Donation_Energy_ev -1.0125

PM7_Electrophilicity_ev 2.6339704938271606

OPENEYE_Name 5-amino-2-[(1~{R})-1-(3,4-dichlorophenyl)ethyl]-4~{H}-pyrazol-3-one

SMILES c1cc(c(cc1C(C)N2C(=O)CC(=N2)N)Cl)Cl

Canonical_SMILES NC1=NN(C(=O)C1)[C@@H](c1ccc(c(c1)Cl)Cl)C

InChI 1/C11H11Cl2N3O/c1-6(16-11(17)5-10(14)15-16)7-2-3-8(12)9(13)4-7/h2-4,6H,5H2,1H3,(H2,14,15)/f/h14H2

InChI_3D 1S/C11H11Cl2N3O/c1-6(16-11(17)5-10(14)15-16)7-2-3-8(12)9(13)4-7/h2-4,6H,5H2,1H3,(H2,14,15)/t6-/m1/s1

AuxInfo 1/1/N:10,1,2,3,9,11,4,5,6,7,8,16,17,14,12,13,15/F:m/rA:28cCCCCCCCCCCCNNNOClClHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7s8;;s4s10;d7;s8s11s12;s7;d8;s5;s6;s1;s2;s3;s9;s9;s10;s10;s10;s11;s14;s14;/rC:4.1406,2.7755,0;5.0908,3.0873,0;4.6769,1.1254,0;3.9299,1.7979,0;5.8378,2.4148,0;5.6347,1.4304,0;-.3065,.9518,0;1.0015,0,0;;2.5725,.308,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;1.5883,-.8097,0;6.7879,2.7266,0;6.3779,.7613,0;3.769,3.1101,0;5.194,3.5766,0;4.5716,.6366,0;.0518,-.4973,0;-.4893,-.1031,0;3.0482,.4618,0;2.0967,.1542,0;2.7263,-.1677,0;2.1109,1.7352,0;-1.6291,.9257,0;-1.3618,1.7495,0;

Duplicates DB13801_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13801_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13801_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13801_s0_p0_t0.sdf

Formula	C₁₁H₁₁Cl₂N₃O
MW	272.13
InChIKey	RLWRMIYXDPXIEX-YGPBECBDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	2.6327
PSA	58.69
MR	75.2714
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.10428
PM7_Total_Energy_ev	-2886.47582
PM7_Electronic_Energy_ev	-18018.29653
PM7_Dipole_Debye	4.99651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	-0.569
PM7_COSMO_Area_square_ang	270.85
PM7_COSMO_Volue_cubic_ang	294.37
PM7_Electron_Affinity_ev	0.569
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	8.1
PM7_Global_Hardness_ev	4.05
PM7_Global_Softness_ev	0.24691358024691357
PM7_Chemical_Potential_ev	-4.619
PM7_Electronigativity_ev	4.619
PM7_Back_Donation_Energy_ev	-1.0125
PM7_Electrophilicity_ev	2.6339704938271606
OPENEYE_Name	5-amino-2-[(1~{R})-1-(3,4-dichlorophenyl)ethyl]-4~{H}-pyrazol-3-one
SMILES	c1cc(c(cc1C(C)N2C(=O)CC(=N2)N)Cl)Cl
Canonical_SMILES	NC1=NN(C(=O)C1)[C@@H](c1ccc(c(c1)Cl)Cl)C
InChI	1/C11H11Cl2N3O/c1-6(16-11(17)5-10(14)15-16)7-2-3-8(12)9(13)4-7/h2-4,6H,5H2,1H3,(H2,14,15)/f/h14H2
InChI_3D	1S/C11H11Cl2N3O/c1-6(16-11(17)5-10(14)15-16)7-2-3-8(12)9(13)4-7/h2-4,6H,5H2,1H3,(H2,14,15)/t6-/m1/s1
AuxInfo	1/1/N:10,1,2,3,9,11,4,5,6,7,8,16,17,14,12,13,15/F:m/rA:28cCCCCCCCCCCCNNNOClClHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7s8;;s4s10;d7;s8s11s12;s7;d8;s5;s6;s1;s2;s3;s9;s9;s10;s10;s10;s11;s14;s14;/rC:4.1406,2.7755,0;5.0908,3.0873,0;4.6769,1.1254,0;3.9299,1.7979,0;5.8378,2.4148,0;5.6347,1.4304,0;-.3065,.9518,0;1.0015,0,0;;2.5725,.308,0;2.2648,1.2595,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;1.5883,-.8097,0;6.7879,2.7266,0;6.3779,.7613,0;3.769,3.1101,0;5.194,3.5766,0;4.5716,.6366,0;.0518,-.4973,0;-.4893,-.1031,0;3.0482,.4618,0;2.0967,.1542,0;2.7263,-.1677,0;2.1109,1.7352,0;-1.6291,.9257,0;-1.3618,1.7495,0;
Duplicates	DB13801_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13801_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13801_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13801_s0_p0_t0.sdf