CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01242_p0 (1462)

Formula C₁₉H₂₃ClN₂

MW 314.86

InChIKey GDLIGKIOYRNHDA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.39

logP 4.5934

PSA 6.48

MR 98.774

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.95295

PM7_Total_Energy_ev -3282.87101

PM7_Electronic_Energy_ev -27030.86073

PM7_Dipole_Debye 4.07797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.959

PM7_LUMO_Energy_ev -0.039

PM7_COSMO_Area_square_ang 331.14

PM7_COSMO_Volue_cubic_ang 401.25

PM7_Electron_Affinity_ev 0.039

PM7_Ionization_Energy_ev 7.959

PM7_Energy_Gap_ev 7.92

PM7_Global_Hardness_ev 3.96

PM7_Global_Softness_ev 0.25252525252525254

PM7_Chemical_Potential_ev -3.999

PM7_Electronigativity_ev 3.999

PM7_Back_Donation_Energy_ev -0.99

PM7_Electrophilicity_ev 2.0191920454545453

OPENEYE_Name 3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-~{N},~{N}-dimethyl-propan-1-amine

SMILES c1ccc2c(c1)CCc3ccc(cc3N2CCCN(C)C)Cl

Canonical_SMILES CN(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

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

AuxInfo 1/0/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)/rA:45nCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.7304,-5.5116,0;1.9983,-5.5192,0;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;3.9785,-5.0775,0;3.4823,-5.9457,0;4.1645,-5.7597,0;2.2502,-5.9511,0;1.7464,-5.0872,0;1.5664,-5.7711,0;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;

Duplicates DB01242_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01242_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01242_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01242_p0.sdf

Formula	C₁₉H₂₃ClN₂
MW	314.86
InChIKey	GDLIGKIOYRNHDA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.39
logP	4.5934
PSA	6.48
MR	98.774
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.95295
PM7_Total_Energy_ev	-3282.87101
PM7_Electronic_Energy_ev	-27030.86073
PM7_Dipole_Debye	4.07797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.959
PM7_LUMO_Energy_ev	-0.039
PM7_COSMO_Area_square_ang	331.14
PM7_COSMO_Volue_cubic_ang	401.25
PM7_Electron_Affinity_ev	0.039
PM7_Ionization_Energy_ev	7.959
PM7_Energy_Gap_ev	7.92
PM7_Global_Hardness_ev	3.96
PM7_Global_Softness_ev	0.25252525252525254
PM7_Chemical_Potential_ev	-3.999
PM7_Electronigativity_ev	3.999
PM7_Back_Donation_Energy_ev	-0.99
PM7_Electrophilicity_ev	2.0191920454545453
OPENEYE_Name	3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-~{N},~{N}-dimethyl-propan-1-amine
SMILES	c1ccc2c(c1)CCc3ccc(cc3N2CCCN(C)C)Cl
Canonical_SMILES	CN(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
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
AuxInfo	1/0/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)/rA:45nCCCCCCCCCCCCCCCCCCCNNClHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.7304,-5.5116,0;1.9983,-5.5192,0;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;3.9785,-5.0775,0;3.4823,-5.9457,0;4.1645,-5.7597,0;2.2502,-5.9511,0;1.7464,-5.0872,0;1.5664,-5.7711,0;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;
Duplicates	DB01242_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01242_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01242_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01242_p0.sdf