CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00458_p7 (476)

Formula C₁₉H₂₅N₂

MW 281.42

InChIKey BCGWQEUPMDMJNV-KUNGAOKSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 21

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 3.77

logP 2.5229

PSA 7.68

MR 95.0217

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 185.67524

PM7_Total_Energy_ev -3036.66261

PM7_Electronic_Energy_ev -25930.55853

PM7_Dipole_Debye 13.11413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.756

PM7_LUMO_Energy_ev -3.756

PM7_COSMO_Area_square_ang 302.2

PM7_COSMO_Volue_cubic_ang 377.82

PM7_Electron_Affinity_ev 3.756

PM7_Ionization_Energy_ev 10.756

PM7_Energy_Gap_ev 7

PM7_Global_Hardness_ev 3.5

PM7_Global_Softness_ev 0.2857142857142857

PM7_Chemical_Potential_ev -7.256

PM7_Electronigativity_ev 7.256

PM7_Back_Donation_Energy_ev -0.875

PM7_Electrophilicity_ev 7.521362285714286

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

SMILES c1ccc2c(c1)CCc3ccccc3N2CCC[NH+](C)C

Canonical_SMILES C[NH+](CCCN1c2ccccc2CCc2c1cccc2)C

InChI 1/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3/p+1/fC19H25N2/h20H/q+1

InChI_3D 1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3/p+1

AuxInfo 1/1/N:15,16,1,2,3,4,17,5,6,7,8,13,14,19,18,9,10,11,12,21,20/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10s13;;;;s17;s17;s11s12s18;s15s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;/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;3.8621,-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;-.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;3.8599,-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 DB00458_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00458_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00458_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00458_p7.sdf

Formula	C₁₉H₂₅N₂
MW	281.42
InChIKey	BCGWQEUPMDMJNV-KUNGAOKSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	21
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	3.77
logP	2.5229
PSA	7.68
MR	95.0217
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	185.67524
PM7_Total_Energy_ev	-3036.66261
PM7_Electronic_Energy_ev	-25930.55853
PM7_Dipole_Debye	13.11413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.756
PM7_LUMO_Energy_ev	-3.756
PM7_COSMO_Area_square_ang	302.2
PM7_COSMO_Volue_cubic_ang	377.82
PM7_Electron_Affinity_ev	3.756
PM7_Ionization_Energy_ev	10.756
PM7_Energy_Gap_ev	7
PM7_Global_Hardness_ev	3.5
PM7_Global_Softness_ev	0.2857142857142857
PM7_Chemical_Potential_ev	-7.256
PM7_Electronigativity_ev	7.256
PM7_Back_Donation_Energy_ev	-0.875
PM7_Electrophilicity_ev	7.521362285714286
OPENEYE_Name	3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)CCc3ccccc3N2CCC[NH+](C)C
Canonical_SMILES	C[NH+](CCCN1c2ccccc2CCc2c1cccc2)C
InChI	1/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3/p+1/fC19H25N2/h20H/q+1
InChI_3D	1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3/p+1
AuxInfo	1/1/N:15,16,1,2,3,4,17,5,6,7,8,13,14,19,18,9,10,11,12,21,20/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10s13;;;;s17;s17;s11s12s18;s15s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;/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;3.8621,-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;-.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;3.8599,-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	DB00458_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00458_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00458_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00458_p7.sdf