CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00726_s0_p0 (809)

Formula C₂₀H₂₆N₂

MW 294.44

InChIKey ZSCDBOWYZJWBIY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

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 4.03

logP 4.186

PSA 6.48

MR 98.571

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.02806

PM7_Total_Energy_ev -3179.2761

PM7_Electronic_Energy_ev -27247.00594

PM7_Dipole_Debye 1.4581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.855

PM7_LUMO_Energy_ev 0.183

PM7_COSMO_Area_square_ang 326.97

PM7_COSMO_Volue_cubic_ang 394.64

PM7_Electron_Affinity_ev -0.183

PM7_Ionization_Energy_ev 7.855

PM7_Energy_Gap_ev 8.038

PM7_Global_Hardness_ev 4.019

PM7_Global_Softness_ev 0.24881811395869619

PM7_Chemical_Potential_ev -3.836

PM7_Electronigativity_ev 3.836

PM7_Back_Donation_Energy_ev -1.00475

PM7_Electrophilicity_ev 1.8306663349091814

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

SMILES c1ccc2c(c1)CCc3ccccc3N2CC(C)CN(C)C

Canonical_SMILES CN(C[C@H](CN1c2ccccc2CCc2c1cccc2)C)C

InChI 1/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3

InChI_3D 1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3/t16-/m1/s1

AuxInfo 1/0/N:15,16,17,1,2,3,4,5,6,7,8,13,14,19,18,20,9,10,11,12,22,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/rA:48cCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10s13;;;;;;s15s18s19;s11s12s18;s16s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;3.3333,1.1944,0;3.8534,-3.011,0;3.7304,-5.5116,0;1.9983,-5.5192,0;2.849,-2.0154,0;2.8578,-4.0154,0;2.8534,-3.0154,0;2.8446,-1.0154,0;2.8621,-5.0154,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;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;3.8512,-2.511,0;3.8556,-3.511,0;4.3534,-3.0088,0;3.4823,-5.9457,0;3.9785,-5.0775,0;4.1645,-5.7597,0;2.2502,-5.9511,0;1.7464,-5.0872,0;1.5664,-5.7711,0;3.349,-2.0132,0;2.349,-2.0176,0;3.3578,-4.0132,0;2.3578,-4.0176,0;2.3534,-3.0176,0;

Duplicates DB00726_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00726_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00726_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00726_s0_p0.sdf

Formula	C₂₀H₂₆N₂
MW	294.44
InChIKey	ZSCDBOWYZJWBIY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
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	4.03
logP	4.186
PSA	6.48
MR	98.571
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.02806
PM7_Total_Energy_ev	-3179.2761
PM7_Electronic_Energy_ev	-27247.00594
PM7_Dipole_Debye	1.4581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.855
PM7_LUMO_Energy_ev	0.183
PM7_COSMO_Area_square_ang	326.97
PM7_COSMO_Volue_cubic_ang	394.64
PM7_Electron_Affinity_ev	-0.183
PM7_Ionization_Energy_ev	7.855
PM7_Energy_Gap_ev	8.038
PM7_Global_Hardness_ev	4.019
PM7_Global_Softness_ev	0.24881811395869619
PM7_Chemical_Potential_ev	-3.836
PM7_Electronigativity_ev	3.836
PM7_Back_Donation_Energy_ev	-1.00475
PM7_Electrophilicity_ev	1.8306663349091814
OPENEYE_Name	(2~{R})-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-~{N},~{N},2-trimethyl-propan-1-amine
SMILES	c1ccc2c(c1)CCc3ccccc3N2CC(C)CN(C)C
Canonical_SMILES	CN(C[C@H](CN1c2ccccc2CCc2c1cccc2)C)C
InChI	1/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3
InChI_3D	1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3/t16-/m1/s1
AuxInfo	1/0/N:15,16,17,1,2,3,4,5,6,7,8,13,14,19,18,20,9,10,11,12,22,21/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/rA:48cCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10s13;;;;;;s15s18s19;s11s12s18;s16s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;2.3292,1.193,0;3.3333,1.1944,0;3.8534,-3.011,0;3.7304,-5.5116,0;1.9983,-5.5192,0;2.849,-2.0154,0;2.8578,-4.0154,0;2.8534,-3.0154,0;2.8446,-1.0154,0;2.8621,-5.0154,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;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;3.8512,-2.511,0;3.8556,-3.511,0;4.3534,-3.0088,0;3.4823,-5.9457,0;3.9785,-5.0775,0;4.1645,-5.7597,0;2.2502,-5.9511,0;1.7464,-5.0872,0;1.5664,-5.7711,0;3.349,-2.0132,0;2.349,-2.0176,0;3.3578,-4.0132,0;2.3578,-4.0176,0;2.3534,-3.0176,0;
Duplicates	DB00726_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00726_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00726_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00726_s0_p0.sdf