CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13801_s0_p7_t0 (11597)

Formula C₁₁H₁₂Cl₂N₃O

MW 273.14

InChIKey RLWRMIYXDPXIEX-BYAGAOBINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

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 2.93

logP 2.8469

PSA 70.18

MR 76.2341

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.5411

PM7_Total_Energy_ev -2892.8364

PM7_Electronic_Energy_ev -18296.98426

PM7_Dipole_Debye 14.80191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.553

PM7_LUMO_Energy_ev -5.077

PM7_COSMO_Area_square_ang 272.69

PM7_COSMO_Volue_cubic_ang 298.79

PM7_Electron_Affinity_ev 5.077

PM7_Ionization_Energy_ev 12.553

PM7_Energy_Gap_ev 7.476

PM7_Global_Hardness_ev 3.738

PM7_Global_Softness_ev 0.2675227394328518

PM7_Chemical_Potential_ev -8.815

PM7_Electronigativity_ev 8.815

PM7_Back_Donation_Energy_ev -0.9345

PM7_Electrophilicity_ev 10.393823568753344

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

SMILES c1cc(c(cc1C(C)N2C(=O)CC(=[NH+]2)N)Cl)Cl

Canonical_SMILES NC1=[NH]N(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)/p+1/fC11H12Cl2N3O/h15H,14H2/q+1

InChI_3D 1S/C11H12Cl2N3O/c1-6(16-11(17)5-10(14)15-16)7-2-3-8(12)9(13)4-7/h2-4,6,15H,5,14H2,1H3/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:29cCCCCCCCCCCCN+NNOClClHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7s8;;s4s10;d7;s8s11s12;s7;d8;s5;s6;s1;s2;s3;s9;s9;s10;s10;s10;s11;s14;s14;s12;/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;.0518,-.4973,0;-.4893,-.1031,0;-.5015,3.0411,0;-.5,2.0411,0;-1.0007,2.5403,0;.9993,2.5434,0;2.0856,-.7581,0;1.3844,-1.2663,0;1.789,1.1056,0;

Duplicates DB13801_s0_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13801_s0_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13801_s0_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13801_s0_p7_t0.sdf

Formula	C₁₁H₁₂Cl₂N₃O
MW	273.14
InChIKey	RLWRMIYXDPXIEX-BYAGAOBINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
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	2.93
logP	2.8469
PSA	70.18
MR	76.2341
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.5411
PM7_Total_Energy_ev	-2892.8364
PM7_Electronic_Energy_ev	-18296.98426
PM7_Dipole_Debye	14.80191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.553
PM7_LUMO_Energy_ev	-5.077
PM7_COSMO_Area_square_ang	272.69
PM7_COSMO_Volue_cubic_ang	298.79
PM7_Electron_Affinity_ev	5.077
PM7_Ionization_Energy_ev	12.553
PM7_Energy_Gap_ev	7.476
PM7_Global_Hardness_ev	3.738
PM7_Global_Softness_ev	0.2675227394328518
PM7_Chemical_Potential_ev	-8.815
PM7_Electronigativity_ev	8.815
PM7_Back_Donation_Energy_ev	-0.9345
PM7_Electrophilicity_ev	10.393823568753344
OPENEYE_Name	5-amino-2-[(1~{R})-1-(3,4-dichlorophenyl)ethyl]-4~{H}-pyrazol-1-ium-3-one
SMILES	c1cc(c(cc1C(C)N2C(=O)CC(=[NH+]2)N)Cl)Cl
Canonical_SMILES	NC1=[NH]N(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)/p+1/fC11H12Cl2N3O/h15H,14H2/q+1
InChI_3D	1S/C11H12Cl2N3O/c1-6(16-11(17)5-10(14)15-16)7-2-3-8(12)9(13)4-7/h2-4,6,15H,5,14H2,1H3/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:29cCCCCCCCCCCCN+NNOClClHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7s8;;s4s10;d7;s8s11s12;s7;d8;s5;s6;s1;s2;s3;s9;s9;s10;s10;s10;s11;s14;s14;s12;/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;.0518,-.4973,0;-.4893,-.1031,0;-.5015,3.0411,0;-.5,2.0411,0;-1.0007,2.5403,0;.9993,2.5434,0;2.0856,-.7581,0;1.3844,-1.2663,0;1.789,1.1056,0;
Duplicates	DB13801_s0_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13801_s0_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13801_s0_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13801_s0_p7_t0.sdf