CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01242_p7 (1463)

Formula C₁₉H₂₄ClN₂

MW 315.87

InChIKey GDLIGKIOYRNHDA-DFPVKJBZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 3.1763

PSA 7.68

MR 100.032

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.79963

PM7_Total_Energy_ev -3290.14715

PM7_Electronic_Energy_ev -27858.55477

PM7_Dipole_Debye 14.37286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.939

PM7_LUMO_Energy_ev -3.832

PM7_COSMO_Area_square_ang 323.95

PM7_COSMO_Volue_cubic_ang 401.68

PM7_Electron_Affinity_ev 3.832

PM7_Ionization_Energy_ev 10.939

PM7_Energy_Gap_ev 7.107

PM7_Global_Hardness_ev 3.5535

PM7_Global_Softness_ev 0.28141269171239625

PM7_Chemical_Potential_ev -7.3855

PM7_Electronigativity_ev 7.3855

PM7_Back_Donation_Energy_ev -0.888375

PM7_Electrophilicity_ev 7.674913500773885

OPENEYE_Name 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-dimethyl-ammonium

SMILES c1ccc2c(c1)CCc3ccc(cc3N2CCC[NH+](C)C)Cl

Canonical_SMILES C[NH+](CCCN1c2ccccc2CCc2c1cc(Cl)cc2)C

InChI 1/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3/p+1/fC19H24ClN2/h21H/q+1

InChI_3D 1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3/p+1

AuxInfo 1/1/N:15,16,1,2,17,3,5,13,14,4,6,19,18,7,8,9,12,10,11,22,21,20/E:(1,2)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s7d9;s6d7;s8;s9s13;;;;s17;s17;s10s11s18;s15s16s19;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:;.2313,-.9837,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;5.6612,.0428,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;5.451,-.9405,0;2.3292,1.193,0;3.3333,1.1944,0;3.8621,-5.011,0;2.8665,-6.0154,0;2.8534,-3.0154,0;2.849,-2.0154,0;2.8578,-4.0154,0;2.8446,-1.0154,0;2.8621,-5.0154,0;6.1924,-1.6115,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;6.1371,.1963,0;4.3889,-1.736,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;3.8599,-4.511,0;3.8643,-5.511,0;4.3621,-5.0088,0;3.3665,-6.0132,0;2.3665,-6.0175,0;2.8687,-6.5153,0;3.3534,-3.0132,0;2.3534,-3.0176,0;2.349,-2.0176,0;3.349,-2.0132,0;3.3578,-4.0132,0;2.3578,-4.0176,0;2.3622,-5.0176,0;

Duplicates DB01242_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01242_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01242_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01242_p7.sdf

Formula	C₁₉H₂₄ClN₂
MW	315.87
InChIKey	GDLIGKIOYRNHDA-DFPVKJBZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	3.1763
PSA	7.68
MR	100.032
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.79963
PM7_Total_Energy_ev	-3290.14715
PM7_Electronic_Energy_ev	-27858.55477
PM7_Dipole_Debye	14.37286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.939
PM7_LUMO_Energy_ev	-3.832
PM7_COSMO_Area_square_ang	323.95
PM7_COSMO_Volue_cubic_ang	401.68
PM7_Electron_Affinity_ev	3.832
PM7_Ionization_Energy_ev	10.939
PM7_Energy_Gap_ev	7.107
PM7_Global_Hardness_ev	3.5535
PM7_Global_Softness_ev	0.28141269171239625
PM7_Chemical_Potential_ev	-7.3855
PM7_Electronigativity_ev	7.3855
PM7_Back_Donation_Energy_ev	-0.888375
PM7_Electrophilicity_ev	7.674913500773885
OPENEYE_Name	3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)CCc3ccc(cc3N2CCC[NH+](C)C)Cl
Canonical_SMILES	C[NH+](CCCN1c2ccccc2CCc2c1cc(Cl)cc2)C
InChI	1/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3/p+1/fC19H24ClN2/h21H/q+1
InChI_3D	1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3/p+1
AuxInfo	1/1/N:15,16,1,2,17,3,5,13,14,4,6,19,18,7,8,9,12,10,11,22,21,20/E:(1,2)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNN+ClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s7d9;s6d7;s8;s9s13;;;;s17;s17;s10s11s18;s15s16s19;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:;.2313,-.9837,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;5.6612,.0428,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;5.451,-.9405,0;2.3292,1.193,0;3.3333,1.1944,0;3.8621,-5.011,0;2.8665,-6.0154,0;2.8534,-3.0154,0;2.849,-2.0154,0;2.8578,-4.0154,0;2.8446,-1.0154,0;2.8621,-5.0154,0;6.1924,-1.6115,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;6.1371,.1963,0;4.3889,-1.736,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;3.8599,-4.511,0;3.8643,-5.511,0;4.3621,-5.0088,0;3.3665,-6.0132,0;2.3665,-6.0175,0;2.8687,-6.5153,0;3.3534,-3.0132,0;2.3534,-3.0176,0;2.349,-2.0176,0;3.349,-2.0132,0;3.3578,-4.0132,0;2.3578,-4.0176,0;2.3622,-5.0176,0;
Duplicates	DB01242_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01242_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01242_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01242_p7.sdf