CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05419_p0_t0 (5428)

Formula C₁₉H₂₀N₂O₄

MW 340.38

InChIKey XZPSYCOYKJRHKE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 3.2076

PSA 82.36

MR 98.5875

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.91544

PM7_Total_Energy_ev -4153.7293

PM7_Electronic_Energy_ev -32806.75078

PM7_Dipole_Debye 5.59135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.021

PM7_LUMO_Energy_ev -1.128

PM7_COSMO_Area_square_ang 341.7

PM7_COSMO_Volue_cubic_ang 394.07

PM7_Electron_Affinity_ev 1.128

PM7_Ionization_Energy_ev 9.021

PM7_Energy_Gap_ev 7.893

PM7_Global_Hardness_ev 3.9465

PM7_Global_Softness_ev 0.25338907893069806

PM7_Chemical_Potential_ev -5.0745

PM7_Electronigativity_ev 5.0745

PM7_Back_Donation_Energy_ev -0.986625

PM7_Electrophilicity_ev 3.2624541049030786

OPENEYE_Name (3~{S},5~{S})-5-(2,3-dihydrobenzofuran-7-yl)-3-methyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepin-7-ol

SMILES c1cc2c(c(c1)C3c4cc(c(cc4CCN(C3)C)[N+](=O)[O-])O)OCC2

Canonical_SMILES CN1CCc2c([C@H](C1)c1cccc3c1OCC3)cc(c(c2)[N](=O)O)O

InChI 1/C19H20N2O4/c1-20-7-5-13-9-17(21(23)24)18(22)10-15(13)16(11-20)14-4-2-3-12-6-8-25-19(12)14/h2-4,9-10,16,22H,5-8,11H2,1H3

InChI_3D 1S/C19H21N2O4/c1-20-7-5-13-9-17(21(23)24)18(22)10-15(13)16(11-20)14-4-2-3-12-6-8-25-19(12)14/h2-4,9-10,16,22H,5-8,11H2,1H3,(H,23,24)/t16-/m1/s1

AuxInfo 1/0/N:19,1,2,3,14,13,15,17,4,5,16,6,8,7,9,18,10,12,11,20,21,25,22,23,24/E:(23,24)/CRV:21.5/rA:45cCCCCCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5s8;s4;d6s7;s5d10;s6;s8;s14;;s13;s7s9s16;;s15s16s19;s10;s21;d21;s11s17;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s25;/rC:.8009,4.4601,0;-.197,4.5338,0;1.2357,3.5531,0;3.0837,-1.0052,0;3.0895,1.006,0;-.7651,3.7108,0;.6725,2.7199,0;2.2192,-.5026,0;2.222,.5029,0;3.9567,-.5076,0;-.3298,2.8027,0;3.9596,.4979,0;-1.7633,3.5775,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-1.9449,2.5868,0;1.429,1.1418,0;-1,.0007,0;;4.8206,-1.0112,0;5.6887,-.5149,0;4.8164,-2.0112,0;-1.059,2.1082,0;4.8276,.9945,0;1.0827,4.8731,0;-.4129,4.9848,0;1.7343,3.5164,0;3.0816,-1.5052,0;3.0903,1.506,0;-2.2619,3.6157,0;-1.7774,4.0773,0;1.8153,-1.4476,0;1.2082,-1.5872,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;-2.1354,2.1245,0;-2.4246,2.7279,0;1.821,1.4522,0;-1.0004,-.4993,0;-.9996,.5007,0;-1.5,.0011,0;4.8295,1.4945,0;

Duplicates DB05419_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05419_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05419_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05419_p0_t0.sdf

Formula	C₁₉H₂₀N₂O₄
MW	340.38
InChIKey	XZPSYCOYKJRHKE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	3.2076
PSA	82.36
MR	98.5875
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.91544
PM7_Total_Energy_ev	-4153.7293
PM7_Electronic_Energy_ev	-32806.75078
PM7_Dipole_Debye	5.59135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.021
PM7_LUMO_Energy_ev	-1.128
PM7_COSMO_Area_square_ang	341.7
PM7_COSMO_Volue_cubic_ang	394.07
PM7_Electron_Affinity_ev	1.128
PM7_Ionization_Energy_ev	9.021
PM7_Energy_Gap_ev	7.893
PM7_Global_Hardness_ev	3.9465
PM7_Global_Softness_ev	0.25338907893069806
PM7_Chemical_Potential_ev	-5.0745
PM7_Electronigativity_ev	5.0745
PM7_Back_Donation_Energy_ev	-0.986625
PM7_Electrophilicity_ev	3.2624541049030786
OPENEYE_Name	(3~{S},5~{S})-5-(2,3-dihydrobenzofuran-7-yl)-3-methyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILES	c1cc2c(c(c1)C3c4cc(c(cc4CCN(C3)C)[N+](=O)[O-])O)OCC2
Canonical_SMILES	CN1CCc2c([C@H](C1)c1cccc3c1OCC3)cc(c(c2)[N](=O)O)O
InChI	1/C19H20N2O4/c1-20-7-5-13-9-17(21(23)24)18(22)10-15(13)16(11-20)14-4-2-3-12-6-8-25-19(12)14/h2-4,9-10,16,22H,5-8,11H2,1H3
InChI_3D	1S/C19H21N2O4/c1-20-7-5-13-9-17(21(23)24)18(22)10-15(13)16(11-20)14-4-2-3-12-6-8-25-19(12)14/h2-4,9-10,16,22H,5-8,11H2,1H3,(H,23,24)/t16-/m1/s1
AuxInfo	1/0/N:19,1,2,3,14,13,15,17,4,5,16,6,8,7,9,18,10,12,11,20,21,25,22,23,24/E:(23,24)/CRV:21.5/rA:45cCCCCCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5s8;s4;d6s7;s5d10;s6;s8;s14;;s13;s7s9s16;;s15s16s19;s10;s21;d21;s11s17;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s25;/rC:.8009,4.4601,0;-.197,4.5338,0;1.2357,3.5531,0;3.0837,-1.0052,0;3.0895,1.006,0;-.7651,3.7108,0;.6725,2.7199,0;2.2192,-.5026,0;2.222,.5029,0;3.9567,-.5076,0;-.3298,2.8027,0;3.9596,.4979,0;-1.7633,3.5775,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-1.9449,2.5868,0;1.429,1.1418,0;-1,.0007,0;;4.8206,-1.0112,0;5.6887,-.5149,0;4.8164,-2.0112,0;-1.059,2.1082,0;4.8276,.9945,0;1.0827,4.8731,0;-.4129,4.9848,0;1.7343,3.5164,0;3.0816,-1.5052,0;3.0903,1.506,0;-2.2619,3.6157,0;-1.7774,4.0773,0;1.8153,-1.4476,0;1.2082,-1.5872,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;-2.1354,2.1245,0;-2.4246,2.7279,0;1.821,1.4522,0;-1.0004,-.4993,0;-.9996,.5007,0;-1.5,.0011,0;4.8295,1.4945,0;
Duplicates	DB05419_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05419_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05419_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05419_p0_t0.sdf