CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13258_t0 (10987)

Formula C₁₉H₂₀Cl₂N₂O₅

MW 427.28

InChIKey QTRALMGDQMIVFF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 4.9705

PSA 88.43

MR 107.781

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.40536

PM7_Total_Energy_ev -4982.6493

PM7_Electronic_Energy_ev -37727.21096

PM7_Dipole_Debye 9.08137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.723

PM7_LUMO_Energy_ev -1.344

PM7_COSMO_Area_square_ang 426.04

PM7_COSMO_Volue_cubic_ang 481.46

PM7_Electron_Affinity_ev 1.344

PM7_Ionization_Energy_ev 9.723

PM7_Energy_Gap_ev 8.379

PM7_Global_Hardness_ev 4.1895

PM7_Global_Softness_ev 0.23869196801527628

PM7_Chemical_Potential_ev -5.5335

PM7_Electronigativity_ev 5.5335

PM7_Back_Donation_Energy_ev -1.047375

PM7_Electrophilicity_ev 3.654328947368421

OPENEYE_Name 2,2-dichloro-~{N}-(2-ethoxyethyl)-~{N}-[[4-(4-nitrophenoxy)phenyl]methyl]acetamide

SMILES c1cc(ccc1CN(C(=O)C(Cl)Cl)CCOCC)Oc2ccc(cc2)[N+](=O)[O-]

Canonical_SMILES CCOCCN(C(=O)C(Cl)Cl)Cc1ccc(cc1)Oc1ccc(cc1)[N](=O)O

InChI 1/C19H20Cl2N2O5/c1-2-27-12-11-22(19(24)18(20)21)13-14-3-7-16(8-4-14)28-17-9-5-15(6-10-17)23(25)26/h3-10,18H,2,11-13H2,1H3

InChI_3D 1S/C19H21Cl2N2O5/c1-2-27-12-11-22(19(24)18(20)21)13-14-3-7-16(8-4-14)28-17-9-5-15(6-10-17)23(25)26/h3-10,18H,2,11-13H2,1H3,(H,25,26)

AuxInfo 1/0/N:14,17,1,2,3,4,5,6,7,8,16,18,15,9,10,11,12,19,13,27,28,20,21,23,22,24,26,25/E:(3,4)(5,6)(7,8)(9,10)(20,21)(25,26)/CRV:23.5/rA:48nCCCCCCCCCCCCCCCCCCCNN+O-OOOOClClHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;;s14;s16;s13;s13s15s16;s10;s21;d13;d21;s11s12;s17s18;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;-.866,-2.5,0;4.3301,-4.5,0;0,-1,0;.866,-2.5,0;3.4641,-4,0;1.7321,-3,0;-1.7321,-2,0;0,-2,0;-3.4731,5.7656,0;-4.3391,5.2656,0;-.866,-3.5,0;-3.4731,6.7656,0;0,3.7604,0;2.5981,-3.5,0;-2.2321,-2.866,0;-2.5981,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;4.0801,-4.933,0;4.5801,-4.067,0;4.7631,-4.75,0;.5,-1,0;-.5,-1,0;.616,-2.933,0;1.116,-2.067,0;3.2141,-4.433,0;3.7141,-3.567,0;1.9821,-2.567,0;1.4821,-3.433,0;-1.4821,-1.567,0;

Duplicates DB13258_t0;DB13258_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13258_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13258_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13258_t0.sdf

Formula	C₁₉H₂₀Cl₂N₂O₅
MW	427.28
InChIKey	QTRALMGDQMIVFF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	4.9705
PSA	88.43
MR	107.781
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.40536
PM7_Total_Energy_ev	-4982.6493
PM7_Electronic_Energy_ev	-37727.21096
PM7_Dipole_Debye	9.08137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.723
PM7_LUMO_Energy_ev	-1.344
PM7_COSMO_Area_square_ang	426.04
PM7_COSMO_Volue_cubic_ang	481.46
PM7_Electron_Affinity_ev	1.344
PM7_Ionization_Energy_ev	9.723
PM7_Energy_Gap_ev	8.379
PM7_Global_Hardness_ev	4.1895
PM7_Global_Softness_ev	0.23869196801527628
PM7_Chemical_Potential_ev	-5.5335
PM7_Electronigativity_ev	5.5335
PM7_Back_Donation_Energy_ev	-1.047375
PM7_Electrophilicity_ev	3.654328947368421
OPENEYE_Name	2,2-dichloro-~{N}-(2-ethoxyethyl)-~{N}-[[4-(4-nitrophenoxy)phenyl]methyl]acetamide
SMILES	c1cc(ccc1CN(C(=O)C(Cl)Cl)CCOCC)Oc2ccc(cc2)[N+](=O)[O-]
Canonical_SMILES	CCOCCN(C(=O)C(Cl)Cl)Cc1ccc(cc1)Oc1ccc(cc1)[N](=O)O
InChI	1/C19H20Cl2N2O5/c1-2-27-12-11-22(19(24)18(20)21)13-14-3-7-16(8-4-14)28-17-9-5-15(6-10-17)23(25)26/h3-10,18H,2,11-13H2,1H3
InChI_3D	1S/C19H21Cl2N2O5/c1-2-27-12-11-22(19(24)18(20)21)13-14-3-7-16(8-4-14)28-17-9-5-15(6-10-17)23(25)26/h3-10,18H,2,11-13H2,1H3,(H,25,26)
AuxInfo	1/0/N:14,17,1,2,3,4,5,6,7,8,16,18,15,9,10,11,12,19,13,27,28,20,21,23,22,24,26,25/E:(3,4)(5,6)(7,8)(9,10)(20,21)(25,26)/CRV:23.5/rA:48nCCCCCCCCCCCCCCCCCCCNN+O-OOOOClClHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s9;;s14;s16;s13;s13s15s16;s10;s21;d13;d21;s11s12;s17s18;s19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;-.866,-2.5,0;4.3301,-4.5,0;0,-1,0;.866,-2.5,0;3.4641,-4,0;1.7321,-3,0;-1.7321,-2,0;0,-2,0;-3.4731,5.7656,0;-4.3391,5.2656,0;-.866,-3.5,0;-3.4731,6.7656,0;0,3.7604,0;2.5981,-3.5,0;-2.2321,-2.866,0;-2.5981,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;4.0801,-4.933,0;4.5801,-4.067,0;4.7631,-4.75,0;.5,-1,0;-.5,-1,0;.616,-2.933,0;1.116,-2.067,0;3.2141,-4.433,0;3.7141,-3.567,0;1.9821,-2.567,0;1.4821,-3.433,0;-1.4821,-1.567,0;
Duplicates	DB13258_t0;DB13258_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13258_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13258_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13258_t0.sdf