CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00726_s0_p7 (810)

Formula C₂₀H₂₇N₂

MW 295.45

InChIKey ZSCDBOWYZJWBIY-KMBDEYAENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

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 4.03

logP 2.7689

PSA 7.68

MR 99.8287

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 180.68301

PM7_Total_Energy_ev -3186.64064

PM7_Electronic_Energy_ev -27818.28007

PM7_Dipole_Debye 15.35642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.556

PM7_LUMO_Energy_ev -3.808

PM7_COSMO_Area_square_ang 327.18

PM7_COSMO_Volue_cubic_ang 400.14

PM7_Electron_Affinity_ev 3.808

PM7_Ionization_Energy_ev 10.556

PM7_Energy_Gap_ev 6.748

PM7_Global_Hardness_ev 3.374

PM7_Global_Softness_ev 0.2963841138114997

PM7_Chemical_Potential_ev -7.182

PM7_Electronigativity_ev 7.182

PM7_Back_Donation_Energy_ev -0.8435

PM7_Electrophilicity_ev 7.64391286307054

OPENEYE_Name [(2~{S})-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methyl-propyl]-dimethyl-ammonium

SMILES c1ccc2c(c1)CCc3ccccc3N2CC(C)C[NH+](C)C

Canonical_SMILES C[NH+](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/p+1/fC20H27N2/h21H/q+1

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/p+1/t16-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;3.8621,-5.011,0;2.8665,-6.0154,0;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;3.8599,-4.511,0;3.8643,-5.511,0;4.3621,-5.0088,0;2.3665,-6.0175,0;3.3665,-6.0132,0;2.8687,-6.5153,0;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;2.3622,-5.0176,0;

Duplicates DB00726_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00726_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00726_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00726_s0_p7.sdf

Formula	C₂₀H₂₇N₂
MW	295.45
InChIKey	ZSCDBOWYZJWBIY-KMBDEYAENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
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	4.03
logP	2.7689
PSA	7.68
MR	99.8287
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	180.68301
PM7_Total_Energy_ev	-3186.64064
PM7_Electronic_Energy_ev	-27818.28007
PM7_Dipole_Debye	15.35642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.556
PM7_LUMO_Energy_ev	-3.808
PM7_COSMO_Area_square_ang	327.18
PM7_COSMO_Volue_cubic_ang	400.14
PM7_Electron_Affinity_ev	3.808
PM7_Ionization_Energy_ev	10.556
PM7_Energy_Gap_ev	6.748
PM7_Global_Hardness_ev	3.374
PM7_Global_Softness_ev	0.2963841138114997
PM7_Chemical_Potential_ev	-7.182
PM7_Electronigativity_ev	7.182
PM7_Back_Donation_Energy_ev	-0.8435
PM7_Electrophilicity_ev	7.64391286307054
OPENEYE_Name	[(2~{S})-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-methyl-propyl]-dimethyl-ammonium
SMILES	c1ccc2c(c1)CCc3ccccc3N2CC(C)C[NH+](C)C
Canonical_SMILES	C[NH+](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/p+1/fC20H27N2/h21H/q+1
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/p+1/t16-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;3.8621,-5.011,0;2.8665,-6.0154,0;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;3.8599,-4.511,0;3.8643,-5.511,0;4.3621,-5.0088,0;2.3665,-6.0175,0;3.3665,-6.0132,0;2.8687,-6.5153,0;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;2.3622,-5.0176,0;
Duplicates	DB00726_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00726_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00726_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00726_s0_p7.sdf