CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13801_s0_p0_t1 (11596)

Formula C₁₁H₁₁Cl₂N₃O

MW 272.13

InChIKey KFKGPWQDXAAWBM-UHFFFAOYNA-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 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 3.2559

PSA 63.81

MR 70.0331

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.8826

PM7_Total_Energy_ev -2885.78739

PM7_Electronic_Energy_ev -17958.1579

PM7_Dipole_Debye 4.45183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.764

PM7_LUMO_Energy_ev -0.995

PM7_COSMO_Area_square_ang 269.37

PM7_COSMO_Volue_cubic_ang 294.55

PM7_Electron_Affinity_ev 0.995

PM7_Ionization_Energy_ev 8.764

PM7_Energy_Gap_ev 7.769

PM7_Global_Hardness_ev 3.8845

PM7_Global_Softness_ev 0.2574333891105676

PM7_Chemical_Potential_ev -4.8795

PM7_Electronigativity_ev 4.8795

PM7_Back_Donation_Energy_ev -0.971125

PM7_Electrophilicity_ev 3.064682745527095

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

SMILES c1cc(c(cc1C(C)n2c(=O)cc([nH]2)N)Cl)Cl

Canonical_SMILES Clc1ccc(cc1Cl)[C@H](n1[nH]c(cc1=O)N)C

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

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

AuxInfo 1/0/N:10,1,2,3,7,11,4,5,6,8,9,16,17,14,12,13,15/rA:28cCCCCCCCCCCCNNNOClClHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;;s4s10;s8;s9s11s12;s8;d9;s5;s6;s1;s2;s3;s7;s10;s10;s10;s11;s12;s14;s14;/rC:1.3612,4.7952,0;1.364,5.7952,0;-.374,4.7951,0;.4966,4.2926,0;.4934,6.2978,0;-.38,5.8003,0;;1.0015,0,0;-.3065,.9518,0;-.5007,2.5411,0;.4993,2.5426,0;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;.4963,7.2977,0;-1.246,6.3002,0;1.7942,4.5452,0;1.7973,6.0446,0;-.8062,4.5438,0;-.2944,-.4041,0;-.5015,3.0411,0;-.5,2.0411,0;-1.0007,2.5403,0;.9993,2.5434,0;1.789,1.1056,0;2.0856,-.7581,0;1.3844,-1.2663,0;

Duplicates DB13801_s0_p0_t1;DB13801_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13801_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13801_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13801_s0_p0_t1.sdf

Formula	C₁₁H₁₁Cl₂N₃O
MW	272.13
InChIKey	KFKGPWQDXAAWBM-UHFFFAOYNA-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	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	3.2559
PSA	63.81
MR	70.0331
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.8826
PM7_Total_Energy_ev	-2885.78739
PM7_Electronic_Energy_ev	-17958.1579
PM7_Dipole_Debye	4.45183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.764
PM7_LUMO_Energy_ev	-0.995
PM7_COSMO_Area_square_ang	269.37
PM7_COSMO_Volue_cubic_ang	294.55
PM7_Electron_Affinity_ev	0.995
PM7_Ionization_Energy_ev	8.764
PM7_Energy_Gap_ev	7.769
PM7_Global_Hardness_ev	3.8845
PM7_Global_Softness_ev	0.2574333891105676
PM7_Chemical_Potential_ev	-4.8795
PM7_Electronigativity_ev	4.8795
PM7_Back_Donation_Energy_ev	-0.971125
PM7_Electrophilicity_ev	3.064682745527095
OPENEYE_Name	5-amino-2-[(1~{R})-1-(3,4-dichlorophenyl)ethyl]-1~{H}-pyrazol-3-one
SMILES	c1cc(c(cc1C(C)n2c(=O)cc([nH]2)N)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1Cl)[C@H](n1[nH]c(cc1=O)N)C
InChI	1/C11H11Cl2N3O/c1-6(16-11(17)5-10(14)15-16)7-2-3-8(12)9(13)4-7/h2-6,15H,14H2,1H3
InChI_3D	1S/C11H11Cl2N3O/c1-6(16-11(17)5-10(14)15-16)7-2-3-8(12)9(13)4-7/h2-6,15H,14H2,1H3/t6-/m1/s1
AuxInfo	1/0/N:10,1,2,3,7,11,4,5,6,8,9,16,17,14,12,13,15/rA:28cCCCCCCCCCCCNNNOClClHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;;s4s10;s8;s9s11s12;s8;d9;s5;s6;s1;s2;s3;s7;s10;s10;s10;s11;s12;s14;s14;/rC:1.3612,4.7952,0;1.364,5.7952,0;-.374,4.7951,0;.4966,4.2926,0;.4934,6.2978,0;-.38,5.8003,0;;1.0015,0,0;-.3065,.9518,0;-.5007,2.5411,0;.4993,2.5426,0;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;.4963,7.2977,0;-1.246,6.3002,0;1.7942,4.5452,0;1.7973,6.0446,0;-.8062,4.5438,0;-.2944,-.4041,0;-.5015,3.0411,0;-.5,2.0411,0;-1.0007,2.5403,0;.9993,2.5434,0;1.789,1.1056,0;2.0856,-.7581,0;1.3844,-1.2663,0;
Duplicates	DB13801_s0_p0_t1;DB13801_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13801_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13801_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13801_s0_p0_t1.sdf