CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04871_p7 (5223)

Formula C₁₁H₁₅ClN

MW 196.7

InChIKey XTTZERNUQAFMOF-JRDRQCPDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

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 2.56

logP 3.1322

PSA 16.61

MR 61.3704

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.3049

PM7_Total_Energy_ev -2000.25882

PM7_Electronic_Energy_ev -12558.41478

PM7_Dipole_Debye 14.91177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.551

PM7_LUMO_Energy_ev -3.785

PM7_COSMO_Area_square_ang 221.23

PM7_COSMO_Volue_cubic_ang 241.76

PM7_Electron_Affinity_ev 3.785

PM7_Ionization_Energy_ev 12.551

PM7_Energy_Gap_ev 8.766

PM7_Global_Hardness_ev 4.383

PM7_Global_Softness_ev 0.22815423226100845

PM7_Chemical_Potential_ev -8.168

PM7_Electronigativity_ev 8.168

PM7_Back_Donation_Energy_ev -1.09575

PM7_Electrophilicity_ev 7.610794433036733

OPENEYE_Name (5~{R})-7-chloro-5-methyl-2,3,4,5-tetrahydro-1~{H}-3-benzazepin-3-ium

SMILES c1cc(cc2c1CC[NH2+]CC2C)Cl

Canonical_SMILES Clc1ccc2c(c1)[C@@H](C)C[NH2+]CC2

InChI 1/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3/p+1/fC11H15ClN/h13H/q+1

InChI_3D 1S/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3/p+1/t8-/m0/s1

AuxInfo 1/1/N:11,1,2,7,8,3,9,10,4,6,5,13,12/F:m/rA:28cCCCCCCCCCCCN+ClHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s7;;s5s9;s10;s8s9;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;/rC:3.0837,-1.0052,0;3.9567,-.5076,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;3.9596,.4979,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;1.429,1.1418,0;.6725,2.7199,0;;4.8276,.9945,0;3.0816,-1.5052,0;4.3887,-.7594,0;3.0902,1.506,0;1.8153,-1.4476,0;1.2082,-1.5872,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;1.821,1.4522,0;1.1234,2.936,0;.2217,2.5037,0;.4564,3.1707,0;-.3915,-.3111,0;-.391,.3116,0;

Duplicates DB04871_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04871_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04871_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04871_p7.sdf

Formula	C₁₁H₁₅ClN
MW	196.7
InChIKey	XTTZERNUQAFMOF-JRDRQCPDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
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	2.56
logP	3.1322
PSA	16.61
MR	61.3704
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.3049
PM7_Total_Energy_ev	-2000.25882
PM7_Electronic_Energy_ev	-12558.41478
PM7_Dipole_Debye	14.91177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.551
PM7_LUMO_Energy_ev	-3.785
PM7_COSMO_Area_square_ang	221.23
PM7_COSMO_Volue_cubic_ang	241.76
PM7_Electron_Affinity_ev	3.785
PM7_Ionization_Energy_ev	12.551
PM7_Energy_Gap_ev	8.766
PM7_Global_Hardness_ev	4.383
PM7_Global_Softness_ev	0.22815423226100845
PM7_Chemical_Potential_ev	-8.168
PM7_Electronigativity_ev	8.168
PM7_Back_Donation_Energy_ev	-1.09575
PM7_Electrophilicity_ev	7.610794433036733
OPENEYE_Name	(5~{R})-7-chloro-5-methyl-2,3,4,5-tetrahydro-1~{H}-3-benzazepin-3-ium
SMILES	c1cc(cc2c1CC[NH2+]CC2C)Cl
Canonical_SMILES	Clc1ccc2c(c1)[C@@H](C)C[NH2+]CC2
InChI	1/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3/p+1/fC11H15ClN/h13H/q+1
InChI_3D	1S/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3/p+1/t8-/m0/s1
AuxInfo	1/1/N:11,1,2,7,8,3,9,10,4,6,5,13,12/F:m/rA:28cCCCCCCCCCCCN+ClHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s7;;s5s9;s10;s8s9;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;/rC:3.0837,-1.0052,0;3.9567,-.5076,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;3.9596,.4979,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;1.429,1.1418,0;.6725,2.7199,0;;4.8276,.9945,0;3.0816,-1.5052,0;4.3887,-.7594,0;3.0902,1.506,0;1.8153,-1.4476,0;1.2082,-1.5872,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;1.821,1.4522,0;1.1234,2.936,0;.2217,2.5037,0;.4564,3.1707,0;-.3915,-.3111,0;-.391,.3116,0;
Duplicates	DB04871_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04871_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04871_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04871_p7.sdf