CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09119 (8763)

Formula C₁₇H₁₆N₂O₃

MW 296.33

InChIKey QIALRBLEEWJACW-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 3.829

PSA 72.63

MR 85.8354

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.01271

PM7_Total_Energy_ev -3562.55156

PM7_Electronic_Energy_ev -26726.72225

PM7_Dipole_Debye 4.22411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.932

PM7_LUMO_Energy_ev -0.276

PM7_COSMO_Area_square_ang 297.96

PM7_COSMO_Volue_cubic_ang 349.27

PM7_Electron_Affinity_ev 0.276

PM7_Ionization_Energy_ev 8.932

PM7_Energy_Gap_ev 8.656

PM7_Global_Hardness_ev 4.328

PM7_Global_Softness_ev 0.23105360443622922

PM7_Chemical_Potential_ev -4.604

PM7_Electronigativity_ev 4.604

PM7_Back_Donation_Energy_ev -1.082

PM7_Electrophilicity_ev 2.448800369685767

OPENEYE_Name [(5~{S})-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate

SMILES c1ccc2c(c1)CC(c3ccccc3N2C(=O)N)OC(=O)C

Canonical_SMILES CC(=O)O[C@H]1Cc2ccccc2N(c2c1cccc2)C(=O)N

InChI 1/C17H16N2O3/c1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16/h2-9,16H,10H2,1H3,(H2,18,21)/f/h18H2

InChI_3D 1S/C17H16N2O3/c1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16/h2-9,16H,10H2,1H3,(H2,18,21)/t16-/m0/s1

AuxInfo 1/1/N:17,1,2,3,4,5,6,7,8,15,13,9,10,11,12,16,14,19,18,20,21,22/F:m/rA:38cCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s9;s10s15;s13;s11s12s14;s14;d13;d14;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s17;s17;s17;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;3.8422,2.85,0;2.8523,-2.7654,0;2.3292,1.193,0;3.3333,1.1944,0;3.6188,3.8247,0;2.8446,-1.0154,0;3.7205,-3.2616,0;4.7981,2.5562,0;1.9885,-3.2692,0;3.1098,2.1691,0;-.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;3.7837,1.4116,0;3.1314,3.713,0;4.1061,3.9364,0;3.507,4.3121,0;4.1524,-3.0097,0;3.7227,-3.7616,0;

Duplicates DB09119

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09119.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09119.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09119.sdf

Formula	C₁₇H₁₆N₂O₃
MW	296.33
InChIKey	QIALRBLEEWJACW-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	3.829
PSA	72.63
MR	85.8354
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.01271
PM7_Total_Energy_ev	-3562.55156
PM7_Electronic_Energy_ev	-26726.72225
PM7_Dipole_Debye	4.22411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.932
PM7_LUMO_Energy_ev	-0.276
PM7_COSMO_Area_square_ang	297.96
PM7_COSMO_Volue_cubic_ang	349.27
PM7_Electron_Affinity_ev	0.276
PM7_Ionization_Energy_ev	8.932
PM7_Energy_Gap_ev	8.656
PM7_Global_Hardness_ev	4.328
PM7_Global_Softness_ev	0.23105360443622922
PM7_Chemical_Potential_ev	-4.604
PM7_Electronigativity_ev	4.604
PM7_Back_Donation_Energy_ev	-1.082
PM7_Electrophilicity_ev	2.448800369685767
OPENEYE_Name	[(5~{S})-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate
SMILES	c1ccc2c(c1)CC(c3ccccc3N2C(=O)N)OC(=O)C
Canonical_SMILES	CC(=O)O[C@H]1Cc2ccccc2N(c2c1cccc2)C(=O)N
InChI	1/C17H16N2O3/c1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16/h2-9,16H,10H2,1H3,(H2,18,21)/f/h18H2
InChI_3D	1S/C17H16N2O3/c1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16/h2-9,16H,10H2,1H3,(H2,18,21)/t16-/m0/s1
AuxInfo	1/1/N:17,1,2,3,4,5,6,7,8,15,13,9,10,11,12,16,14,19,18,20,21,22/F:m/rA:38cCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s9;s10s15;s13;s11s12s14;s14;d13;d14;s13s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s17;s17;s17;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;3.8422,2.85,0;2.8523,-2.7654,0;2.3292,1.193,0;3.3333,1.1944,0;3.6188,3.8247,0;2.8446,-1.0154,0;3.7205,-3.2616,0;4.7981,2.5562,0;1.9885,-3.2692,0;3.1098,2.1691,0;-.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;3.7837,1.4116,0;3.1314,3.713,0;4.1061,3.9364,0;3.507,4.3121,0;4.1524,-3.0097,0;3.7227,-3.7616,0;
Duplicates	DB09119
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09119.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09119.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09119.sdf