CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05419_p0_t1 (5429)

Formula C₁₉H₂₀N₂O₄

MW 340.38

InChIKey XZPSYCOYKJRHKE-MWYPDKHDNA-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 2

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 2.73

logP 3.5304

PSA 79.72

MR 101.131

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.72547

PM7_Total_Energy_ev -4151.74607

PM7_Electronic_Energy_ev -32739.9635

PM7_Dipole_Debye 26.17579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.128

PM7_LUMO_Energy_ev -1.214

PM7_COSMO_Area_square_ang 347

PM7_COSMO_Volue_cubic_ang 398.56

PM7_Electron_Affinity_ev 1.214

PM7_Ionization_Energy_ev 7.128

PM7_Energy_Gap_ev 5.914

PM7_Global_Hardness_ev 2.957

PM7_Global_Softness_ev 0.3381805884342239

PM7_Chemical_Potential_ev -4.171

PM7_Electronigativity_ev 4.171

PM7_Back_Donation_Energy_ev -0.73925

PM7_Electrophilicity_ev 2.9417045992560027

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

SMILES c1cc2c(c(c1)C3c4cc(c(cc4CC[NH+](C3)C)N(=O)=O)[O-])OCC2

Canonical_SMILES C[N@H+]1CCc2c([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/f/h22h,20H

InChI_3D 1S/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/p+1/t16-/m1/s1

AuxInfo 1/1/N:19,1,2,3,14,13,15,17,4,5,16,6,8,7,9,18,10,11,12,21,20,22,23,24,25/E:(23,24)/F:m/E:m/CRV:21.5/rA:45cCCCCCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5s8;s4;s5d10;d6s7;s6;s8;s14;;s13;s7s9s16;;s10;s15s16s19;s11;d20;d20;s12s17;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s21;/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;3.9596,.4979,0;-.3298,2.8027,0;-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;-1.3701,-1.0887,0;4.8206,-1.0112,0;;4.8276,.9945,0;5.6887,-.5149,0;4.8164,-2.0112,0;-1.059,2.1082,0;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;-1.0591,-1.4802,0;-1.7616,-1.3998,0;-1.6812,-.6972,0;-.391,.3116,0;

Duplicates DB05419_p0_t1;DB05419_p7_t0;DB05419_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05419_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05419_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05419_p0_t1.sdf

Formula	C₁₉H₂₀N₂O₄
MW	340.38
InChIKey	XZPSYCOYKJRHKE-MWYPDKHDNA-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	2
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	2.73
logP	3.5304
PSA	79.72
MR	101.131
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.72547
PM7_Total_Energy_ev	-4151.74607
PM7_Electronic_Energy_ev	-32739.9635
PM7_Dipole_Debye	26.17579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.128
PM7_LUMO_Energy_ev	-1.214
PM7_COSMO_Area_square_ang	347
PM7_COSMO_Volue_cubic_ang	398.56
PM7_Electron_Affinity_ev	1.214
PM7_Ionization_Energy_ev	7.128
PM7_Energy_Gap_ev	5.914
PM7_Global_Hardness_ev	2.957
PM7_Global_Softness_ev	0.3381805884342239
PM7_Chemical_Potential_ev	-4.171
PM7_Electronigativity_ev	4.171
PM7_Back_Donation_Energy_ev	-0.73925
PM7_Electrophilicity_ev	2.9417045992560027
OPENEYE_Name	(3~{S},5~{S})-5-(2,3-dihydrobenzofuran-7-yl)-3-methyl-8-nitro-2,3,4,5-tetrahydro-1~{H}-3-benzazepin-3-ium-7-olate
SMILES	c1cc2c(c(c1)C3c4cc(c(cc4CC[NH+](C3)C)N(=O)=O)[O-])OCC2
Canonical_SMILES	C[N@H+]1CCc2c([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/f/h22h,20H
InChI_3D	1S/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/p+1/t16-/m1/s1
AuxInfo	1/1/N:19,1,2,3,14,13,15,17,4,5,16,6,8,7,9,18,10,11,12,21,20,22,23,24,25/E:(23,24)/F:m/E:m/CRV:21.5/rA:45cCCCCCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;d5s8;s4;s5d10;d6s7;s6;s8;s14;;s13;s7s9s16;;s10;s15s16s19;s11;d20;d20;s12s17;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s21;/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;3.9596,.4979,0;-.3298,2.8027,0;-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;-1.3701,-1.0887,0;4.8206,-1.0112,0;;4.8276,.9945,0;5.6887,-.5149,0;4.8164,-2.0112,0;-1.059,2.1082,0;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;-1.0591,-1.4802,0;-1.7616,-1.3998,0;-1.6812,-.6972,0;-.391,.3116,0;
Duplicates	DB05419_p0_t1;DB05419_p7_t0;DB05419_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05419_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05419_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05419_p0_t1.sdf