CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01151_p7 (1352)

Formula C₁₈H₂₃N₂

MW 267.39

InChIKey HCYAFALTSJYZDH-SZXDXNQTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 2.5716

PSA 19.85

MR 90.1204

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 188.4126

PM7_Total_Energy_ev -2886.83448

PM7_Electronic_Energy_ev -23732.97006

PM7_Dipole_Debye 13.23145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.876

PM7_LUMO_Energy_ev -3.653

PM7_COSMO_Area_square_ang 291.57

PM7_COSMO_Volue_cubic_ang 353.38

PM7_Electron_Affinity_ev 3.653

PM7_Ionization_Energy_ev 10.876

PM7_Energy_Gap_ev 7.223

PM7_Global_Hardness_ev 3.6115

PM7_Global_Softness_ev 0.2768932576491762

PM7_Chemical_Potential_ev -7.2645

PM7_Electronigativity_ev 7.2645

PM7_Back_Donation_Energy_ev -0.902875

PM7_Electrophilicity_ev 7.306238439706493

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

SMILES c1ccc2c(c1)CCc3ccccc3N2CCC[NH2+]C

Canonical_SMILES C[NH2+]CCCN1c2ccccc2CCc2c1cccc2

InChI 1/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3/p+1/fC18H23N2/h19H/q+1

InChI_3D 1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3/p+1

AuxInfo 1/1/N:15,1,2,3,4,16,5,6,7,8,13,14,18,17,9,10,11,12,20,19/E:(2,3)(4,5)(7,8)(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10s13;;;s16;s16;s11s12s17;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;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;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;-.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;3.3665,-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;3.3621,-5.0132,0;

Duplicates DB01151_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01151_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01151_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01151_p7.sdf

Formula	C₁₈H₂₃N₂
MW	267.39
InChIKey	HCYAFALTSJYZDH-SZXDXNQTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	2.5716
PSA	19.85
MR	90.1204
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	188.4126
PM7_Total_Energy_ev	-2886.83448
PM7_Electronic_Energy_ev	-23732.97006
PM7_Dipole_Debye	13.23145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.876
PM7_LUMO_Energy_ev	-3.653
PM7_COSMO_Area_square_ang	291.57
PM7_COSMO_Volue_cubic_ang	353.38
PM7_Electron_Affinity_ev	3.653
PM7_Ionization_Energy_ev	10.876
PM7_Energy_Gap_ev	7.223
PM7_Global_Hardness_ev	3.6115
PM7_Global_Softness_ev	0.2768932576491762
PM7_Chemical_Potential_ev	-7.2645
PM7_Electronigativity_ev	7.2645
PM7_Back_Donation_Energy_ev	-0.902875
PM7_Electrophilicity_ev	7.306238439706493
OPENEYE_Name	3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methyl-ammonium
SMILES	c1ccc2c(c1)CCc3ccccc3N2CCC[NH2+]C
Canonical_SMILES	C[NH2+]CCCN1c2ccccc2CCc2c1cccc2
InChI	1/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3/p+1/fC18H23N2/h19H/q+1
InChI_3D	1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3/p+1
AuxInfo	1/1/N:15,1,2,3,4,16,5,6,7,8,13,14,18,17,9,10,11,12,20,19/E:(2,3)(4,5)(7,8)(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10s13;;;s16;s16;s11s12s17;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s20;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;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;-.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;3.3665,-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;3.3621,-5.0132,0;
Duplicates	DB01151_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01151_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01151_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01151_p7.sdf