CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13782_t0 (11572)

Formula C₁₉H₂₄N₂O

MW 296.41

InChIKey QZIQORUGXBPDSU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 3.844

PSA 23.47

MR 93.9719

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.18833

PM7_Total_Energy_ev -3322.72102

PM7_Electronic_Energy_ev -27334.69783

PM7_Dipole_Debye 4.82704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.094

PM7_LUMO_Energy_ev 0.028

PM7_COSMO_Area_square_ang 320.05

PM7_COSMO_Volue_cubic_ang 384.02

PM7_Electron_Affinity_ev -0.028

PM7_Ionization_Energy_ev 8.094

PM7_Energy_Gap_ev 8.122

PM7_Global_Hardness_ev 4.061

PM7_Global_Softness_ev 0.2462447672986949

PM7_Chemical_Potential_ev -4.033

PM7_Electronigativity_ev 4.033

PM7_Back_Donation_Energy_ev -1.01525

PM7_Electrophilicity_ev 2.002596527948781

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

SMILES c1ccc2c(c1)CCc3ccccc3N2CCC[N+](C)(C)[O-]

Canonical_SMILES C[N+](CCCN1c2ccccc2CCc2c1cccc2)(O)C

InChI 1/C19H24N2O/c1-21(2,22)15-7-14-20-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-11H,7,12-15H2,1-2H3

InChI_3D 1S/C19H25N2O/c1-21(2,22)15-7-14-20-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-11,22H,7,12-15H2,1-2H3/q+1

AuxInfo 1/0/N:15,16,1,2,3,4,17,5,6,7,8,13,14,18,19,9,10,11,12,20,21,22/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:21+1,22-1/rA:46nCCCCCCCCCCCCCCCCCCCNN+O-HHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10s13;;;;s17;s17;s11s12s18;s15s16s19;s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;/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;1.8622,-5.0197,0;-.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;

Duplicates DB13782_t0;DB13782_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13782_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13782_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13782_t0.sdf

Formula	C₁₉H₂₄N₂O
MW	296.41
InChIKey	QZIQORUGXBPDSU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	3.844
PSA	23.47
MR	93.9719
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.18833
PM7_Total_Energy_ev	-3322.72102
PM7_Electronic_Energy_ev	-27334.69783
PM7_Dipole_Debye	4.82704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.094
PM7_LUMO_Energy_ev	0.028
PM7_COSMO_Area_square_ang	320.05
PM7_COSMO_Volue_cubic_ang	384.02
PM7_Electron_Affinity_ev	-0.028
PM7_Ionization_Energy_ev	8.094
PM7_Energy_Gap_ev	8.122
PM7_Global_Hardness_ev	4.061
PM7_Global_Softness_ev	0.2462447672986949
PM7_Chemical_Potential_ev	-4.033
PM7_Electronigativity_ev	4.033
PM7_Back_Donation_Energy_ev	-1.01525
PM7_Electrophilicity_ev	2.002596527948781
OPENEYE_Name	3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-~{N},~{N}-dimethyl-propan-1-amine oxide
SMILES	c1ccc2c(c1)CCc3ccccc3N2CCC[N+](C)(C)[O-]
Canonical_SMILES	C[N+](CCCN1c2ccccc2CCc2c1cccc2)(O)C
InChI	1/C19H24N2O/c1-21(2,22)15-7-14-20-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-11H,7,12-15H2,1-2H3
InChI_3D	1S/C19H25N2O/c1-21(2,22)15-7-14-20-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)20/h3-6,8-11,22H,7,12-15H2,1-2H3/q+1
AuxInfo	1/0/N:15,16,1,2,3,4,17,5,6,7,8,13,14,18,19,9,10,11,12,20,21,22/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:21+1,22-1/rA:46nCCCCCCCCCCCCCCCCCCCNN+O-HHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10s13;;;;s17;s17;s11s12s18;s15s16s19;s21;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;/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;1.8622,-5.0197,0;-.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;
Duplicates	DB13782_t0;DB13782_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13782_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13782_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13782_t0.sdf