CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12527_p7 (10296)

Formula C₁₀H₁₂Cl₂N₃

MW 245.13

InChIKey MBQYQLWSBRANKQ-VYFXKPRFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 2.4044

PSA 32.74

MR 69.2714

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 213.97126

PM7_Total_Energy_ev -2474.18477

PM7_Electronic_Energy_ev -15207.65669

PM7_Dipole_Debye 22.91487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.76

PM7_LUMO_Energy_ev -4.295

PM7_COSMO_Area_square_ang 245.67

PM7_COSMO_Volue_cubic_ang 264.55

PM7_Electron_Affinity_ev 4.295

PM7_Ionization_Energy_ev 11.76

PM7_Energy_Gap_ev 7.465

PM7_Global_Hardness_ev 3.7325

PM7_Global_Softness_ev 0.2679169457468185

PM7_Chemical_Potential_ev -8.0275

PM7_Electronigativity_ev 8.0275

PM7_Back_Donation_Energy_ev -0.933125

PM7_Electrophilicity_ev 8.632385298057603

OPENEYE_Name (1~{S},3~{S},5~{S})-3-(5,6-dichloro-3-pyridyl)-3-aza-6-azoniabicyclo[3.2.0]heptane

SMILES c1c(cnc(c1Cl)Cl)N2CC3C[NH2+]C3C2

Canonical_SMILES Clc1cc(cnc1Cl)N1C[C@@H]2[C@H](C1)C[NH2+]2

InChI 1/C10H11Cl2N3/c11-8-1-7(3-14-10(8)12)15-4-6-2-13-9(6)5-15/h1,3,6,9,13H,2,4-5H2/p+1/fC10H12Cl2N3/h13H/q+1

InChI_3D 1S/C10H11Cl2N3/c11-8-1-7(3-14-10(8)12)15-4-6-2-13-9(6)5-15/h1,3,6,9,13H,2,4-5H2/p+1/t6-,9+/m0/s1

AuxInfo 1/1/N:1,6,2,7,8,9,3,4,10,5,14,15,12,11,13/F:m/rA:27cCCCCCCCCCCNN+NClClHHHHHHHHHHHH/rB:;d1s2;s1;d4;;;;s6s7;s8s9;d2s5;s6s10;s3s7s8;s4;s5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;/rC:1.5012,-.8655,0;1.504,.8696,0;1,-.0001,0;2.5012,-.87,0;3.0052,-.0002,0;-2.5392,-.4999,0;-.5881,-.8091,0;-.5878,.8091,0;-1.5392,-.4999,0;-1.5391,.5002,0;2.5091,.874,0;-2.5392,.5002,0;;2.9986,-1.7375,0;4.0051,-.0048,0;1.2505,-1.2981,0;1.2534,1.3023,0;-2.5392,-.9999,0;-3.0392,-.4999,0;-.1551,-1.0592,0;-.7915,-1.2658,0;-.7911,1.2659,0;-.1548,1.0591,0;-1.6175,-.9937,0;-1.6173,.9941,0;-3.0392,.5002,0;-2.5392,1.0002,0;

Duplicates DB12527_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12527_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12527_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12527_p7.sdf

Formula	C₁₀H₁₂Cl₂N₃
MW	245.13
InChIKey	MBQYQLWSBRANKQ-VYFXKPRFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	2.4044
PSA	32.74
MR	69.2714
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	213.97126
PM7_Total_Energy_ev	-2474.18477
PM7_Electronic_Energy_ev	-15207.65669
PM7_Dipole_Debye	22.91487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.76
PM7_LUMO_Energy_ev	-4.295
PM7_COSMO_Area_square_ang	245.67
PM7_COSMO_Volue_cubic_ang	264.55
PM7_Electron_Affinity_ev	4.295
PM7_Ionization_Energy_ev	11.76
PM7_Energy_Gap_ev	7.465
PM7_Global_Hardness_ev	3.7325
PM7_Global_Softness_ev	0.2679169457468185
PM7_Chemical_Potential_ev	-8.0275
PM7_Electronigativity_ev	8.0275
PM7_Back_Donation_Energy_ev	-0.933125
PM7_Electrophilicity_ev	8.632385298057603
OPENEYE_Name	(1~{S},3~{S},5~{S})-3-(5,6-dichloro-3-pyridyl)-3-aza-6-azoniabicyclo[3.2.0]heptane
SMILES	c1c(cnc(c1Cl)Cl)N2CC3C[NH2+]C3C2
Canonical_SMILES	Clc1cc(cnc1Cl)N1C[C@@H]2[C@H](C1)C[NH2+]2
InChI	1/C10H11Cl2N3/c11-8-1-7(3-14-10(8)12)15-4-6-2-13-9(6)5-15/h1,3,6,9,13H,2,4-5H2/p+1/fC10H12Cl2N3/h13H/q+1
InChI_3D	1S/C10H11Cl2N3/c11-8-1-7(3-14-10(8)12)15-4-6-2-13-9(6)5-15/h1,3,6,9,13H,2,4-5H2/p+1/t6-,9+/m0/s1
AuxInfo	1/1/N:1,6,2,7,8,9,3,4,10,5,14,15,12,11,13/F:m/rA:27cCCCCCCCCCCNN+NClClHHHHHHHHHHHH/rB:;d1s2;s1;d4;;;;s6s7;s8s9;d2s5;s6s10;s3s7s8;s4;s5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;/rC:1.5012,-.8655,0;1.504,.8696,0;1,-.0001,0;2.5012,-.87,0;3.0052,-.0002,0;-2.5392,-.4999,0;-.5881,-.8091,0;-.5878,.8091,0;-1.5392,-.4999,0;-1.5391,.5002,0;2.5091,.874,0;-2.5392,.5002,0;;2.9986,-1.7375,0;4.0051,-.0048,0;1.2505,-1.2981,0;1.2534,1.3023,0;-2.5392,-.9999,0;-3.0392,-.4999,0;-.1551,-1.0592,0;-.7915,-1.2658,0;-.7911,1.2659,0;-.1548,1.0591,0;-1.6175,-.9937,0;-1.6173,.9941,0;-3.0392,.5002,0;-2.5392,1.0002,0;
Duplicates	DB12527_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12527_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12527_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12527_p7.sdf