CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04273_p0 (4585)

Formula C₁₀H₁₁Cl₂N

MW 216.11

InChIKey IADAQXMUWITWNG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 3.358

PSA 12.03

MR 60.6107

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.80957

PM7_Total_Energy_ev -2096.62107

PM7_Electronic_Energy_ev -12179.9335

PM7_Dipole_Debye 5.21007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.347

PM7_LUMO_Energy_ev -0.395

PM7_COSMO_Area_square_ang 219.27

PM7_COSMO_Volue_cubic_ang 237.87

PM7_Electron_Affinity_ev 0.395

PM7_Ionization_Energy_ev 9.347

PM7_Energy_Gap_ev 8.952

PM7_Global_Hardness_ev 4.476

PM7_Global_Softness_ev 0.22341376228775692

PM7_Chemical_Potential_ev -4.871

PM7_Electronigativity_ev 4.871

PM7_Back_Donation_Energy_ev -1.119

PM7_Electrophilicity_ev 2.6504290661304735

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

SMILES c1cc(c(c2c1CCCNC2)Cl)Cl

Canonical_SMILES Clc1ccc2c(c1Cl)CNCCC2

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

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

AuxInfo 1/0/N:9,7,1,2,10,8,3,4,5,6,12,13,11/rA:24nCCCCCCCCCCNClClHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;s4;s7;s9;s8s10;s5;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:3.0895,1.006,0;3.9596,.4979,0;2.222,.5029,0;2.2192,-.5026,0;3.9567,-.5076,0;3.0837,-1.0052,0;1.429,1.1418,0;1.4241,-1.1362,0;.4384,.9159,0;;.436,-.9143,0;4.8206,-1.0112,0;3.0794,-2.0052,0;3.0902,1.506,0;4.3936,.7462,0;1.2129,1.5927,0;1.821,1.4522,0;1.8153,-1.4476,0;1.2082,-1.5872,0;-.0492,1.0264,0;.4381,1.4159,0;-.3915,-.3111,0;-.391,.3116,0;.1242,-1.3052,0;

Duplicates DB04273_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04273_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04273_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04273_p0.sdf

Formula	C₁₀H₁₁Cl₂N
MW	216.11
InChIKey	IADAQXMUWITWNG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	3.358
PSA	12.03
MR	60.6107
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.80957
PM7_Total_Energy_ev	-2096.62107
PM7_Electronic_Energy_ev	-12179.9335
PM7_Dipole_Debye	5.21007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.347
PM7_LUMO_Energy_ev	-0.395
PM7_COSMO_Area_square_ang	219.27
PM7_COSMO_Volue_cubic_ang	237.87
PM7_Electron_Affinity_ev	0.395
PM7_Ionization_Energy_ev	9.347
PM7_Energy_Gap_ev	8.952
PM7_Global_Hardness_ev	4.476
PM7_Global_Softness_ev	0.22341376228775692
PM7_Chemical_Potential_ev	-4.871
PM7_Electronigativity_ev	4.871
PM7_Back_Donation_Energy_ev	-1.119
PM7_Electrophilicity_ev	2.6504290661304735
OPENEYE_Name	8,9-dichloro-2,3,4,5-tetrahydro-1~{H}-2-benzazepine
SMILES	c1cc(c(c2c1CCCNC2)Cl)Cl
Canonical_SMILES	Clc1ccc2c(c1Cl)CNCCC2
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
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
AuxInfo	1/0/N:9,7,1,2,10,8,3,4,5,6,12,13,11/rA:24nCCCCCCCCCCNClClHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;s4;s7;s9;s8s10;s5;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:3.0895,1.006,0;3.9596,.4979,0;2.222,.5029,0;2.2192,-.5026,0;3.9567,-.5076,0;3.0837,-1.0052,0;1.429,1.1418,0;1.4241,-1.1362,0;.4384,.9159,0;;.436,-.9143,0;4.8206,-1.0112,0;3.0794,-2.0052,0;3.0902,1.506,0;4.3936,.7462,0;1.2129,1.5927,0;1.821,1.4522,0;1.8153,-1.4476,0;1.2082,-1.5872,0;-.0492,1.0264,0;.4381,1.4159,0;-.3915,-.3111,0;-.391,.3116,0;.1242,-1.3052,0;
Duplicates	DB04273_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04273_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04273_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04273_p0.sdf