CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04273_p7 (4586)

Formula C₁₀H₁₂Cl₂N

MW 217.12

InChIKey IADAQXMUWITWNG-BBRSOJABNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 3.5722

PSA 16.61

MR 61.5734

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.40768

PM7_Total_Energy_ev -2103.71286

PM7_Electronic_Energy_ev -12492.68923

PM7_Dipole_Debye 13.30689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.84

PM7_LUMO_Energy_ev -4.423

PM7_COSMO_Area_square_ang 220.24

PM7_COSMO_Volue_cubic_ang 239.34

PM7_Electron_Affinity_ev 4.423

PM7_Ionization_Energy_ev 12.84

PM7_Energy_Gap_ev 8.417

PM7_Global_Hardness_ev 4.2085

PM7_Global_Softness_ev 0.23761435190685518

PM7_Chemical_Potential_ev -8.6315

PM7_Electronigativity_ev 8.6315

PM7_Back_Donation_Energy_ev -1.052125

PM7_Electrophilicity_ev 8.851466347867412

OPENEYE_Name 8,9-dichloro-2,3,4,5-tetrahydro-1~{H}-2-benzazepin-2-ium

SMILES c1cc(c(c2c1CCC[NH2+]C2)Cl)Cl

Canonical_SMILES Clc1ccc2c(c1Cl)C[NH2+]CCC2

InChI 1/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2/p+1/fC10H12Cl2N/h13H/q+1

InChI_3D 1S/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2/p+1

AuxInfo 1/1/N:9,7,1,2,10,8,3,4,5,6,12,13,11/F:m/rA:25nCCCCCCCCCCN+ClClHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;s4;s7;s9;s8s10;s5;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:3.0837,-1.0052,0;3.9567,-.5076,0;2.2192,-.5026,0;2.222,.5029,0;3.9596,.4979,0;3.0895,1.006,0;1.4241,-1.1362,0;1.429,1.1418,0;.436,-.9143,0;;.4384,.9159,0;4.8276,.9945,0;3.091,2.006,0;3.0816,-1.5052,0;4.3887,-.7594,0;1.8153,-1.4476,0;1.2082,-1.5872,0;1.2129,1.5927,0;1.821,1.4522,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;

Duplicates DB04273_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04273_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04273_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04273_p7.sdf

Formula	C₁₀H₁₂Cl₂N
MW	217.12
InChIKey	IADAQXMUWITWNG-BBRSOJABNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	3.5722
PSA	16.61
MR	61.5734
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.40768
PM7_Total_Energy_ev	-2103.71286
PM7_Electronic_Energy_ev	-12492.68923
PM7_Dipole_Debye	13.30689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.84
PM7_LUMO_Energy_ev	-4.423
PM7_COSMO_Area_square_ang	220.24
PM7_COSMO_Volue_cubic_ang	239.34
PM7_Electron_Affinity_ev	4.423
PM7_Ionization_Energy_ev	12.84
PM7_Energy_Gap_ev	8.417
PM7_Global_Hardness_ev	4.2085
PM7_Global_Softness_ev	0.23761435190685518
PM7_Chemical_Potential_ev	-8.6315
PM7_Electronigativity_ev	8.6315
PM7_Back_Donation_Energy_ev	-1.052125
PM7_Electrophilicity_ev	8.851466347867412
OPENEYE_Name	8,9-dichloro-2,3,4,5-tetrahydro-1~{H}-2-benzazepin-2-ium
SMILES	c1cc(c(c2c1CCC[NH2+]C2)Cl)Cl
Canonical_SMILES	Clc1ccc2c(c1Cl)C[NH2+]CCC2
InChI	1/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2/p+1/fC10H12Cl2N/h13H/q+1
InChI_3D	1S/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2/p+1
AuxInfo	1/1/N:9,7,1,2,10,8,3,4,5,6,12,13,11/F:m/rA:25nCCCCCCCCCCN+ClClHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;s4;s7;s9;s8s10;s5;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:3.0837,-1.0052,0;3.9567,-.5076,0;2.2192,-.5026,0;2.222,.5029,0;3.9596,.4979,0;3.0895,1.006,0;1.4241,-1.1362,0;1.429,1.1418,0;.436,-.9143,0;;.4384,.9159,0;4.8276,.9945,0;3.091,2.006,0;3.0816,-1.5052,0;4.3887,-.7594,0;1.8153,-1.4476,0;1.2082,-1.5872,0;1.2129,1.5927,0;1.821,1.4522,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;
Duplicates	DB04273_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04273_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04273_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04273_p7.sdf