CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104079_s0_p0_t0 (4213)

Formula C₂₀H₂₄N₂O₅

MW 372.42

InChIKey VPLZBJXTKPDENM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 3.6258

PSA 80.59

MR 105.779

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.34395

PM7_Total_Energy_ev -4624.99888

PM7_Electronic_Energy_ev -38101.15333

PM7_Dipole_Debye 5.96787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.13

PM7_LUMO_Energy_ev -1.179

PM7_COSMO_Area_square_ang 371.27

PM7_COSMO_Volue_cubic_ang 457.13

PM7_Electron_Affinity_ev 1.179

PM7_Ionization_Energy_ev 9.13

PM7_Energy_Gap_ev 7.951

PM7_Global_Hardness_ev 3.9755

PM7_Global_Softness_ev 0.2515406867060747

PM7_Chemical_Potential_ev -5.1545

PM7_Electronigativity_ev 5.1545

PM7_Back_Donation_Energy_ev -0.993875

PM7_Electrophilicity_ev 3.3415759338447995

OPENEYE_Name (2~{S},4~{R})-2-[(2-ethoxyphenoxy)methyl]-4-[(4-nitrophenyl)methyl]morpholine

SMILES c1ccc(c(c1)OCC2CN(CCO2)Cc3ccc(cc3)[N+](=O)[O-])OCC

Canonical_SMILES CCOc1ccccc1OC[C@H]1OCCN(C1)Cc1ccc(cc1)[N](=O)O

InChI 1/C20H24N2O5/c1-2-25-19-5-3-4-6-20(19)27-15-18-14-21(11-12-26-18)13-16-7-9-17(10-8-16)22(23)24/h3-10,18H,2,11-15H2,1H3

InChI_3D 1S/C20H25N2O5/c1-2-25-19-5-3-4-6-20(19)27-15-18-14-21(11-12-26-18)13-16-7-9-17(10-8-16)22(23)24/h3-10,18H,2,11-15H2,1H3,(H,23,24)/t18-/m0/s1

AuxInfo 1/0/N:17,20,2,1,8,7,3,4,5,6,13,15,18,14,19,9,10,16,12,11,21,22,23,24,27,25,26/E:(7,8)(9,10)(23,24)/CRV:22.5/rA:51cCCCCCCCCCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;d8s11;;;s13;s14;;s9;s16;s17;s13s14s18;s10;s22;d22;s15s16;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:5.0382,2.4469,0;5.3895,3.3833,0;1.735,-2.995,0;0,-2.995,0;1.735,-4.0002,0;0,-4.0002,0;4.0527,2.2772,0;4.7486,4.1577,0;.8675,-2.4975,0;.8675,-4.5079,0;3.4119,3.0517,0;3.7566,3.9958,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.8161,6.6409,0;.8675,-1.4975,0;2.0807,1.9435,0;3.4676,5.7036,0;.8675,-.4975,0;.8675,-5.5079,0;1.7335,-6.0079,0;.0015,-6.0079,0;.8675,1.5129,0;2.4264,2.8819,0;3.1191,4.7663,0;5.357,2.0617,0;5.8826,3.466,0;2.1677,-2.7444,0;-.4326,-2.7444,0;2.1688,-4.2489,0;-.4337,-4.2489,0;3.8792,1.8083,0;4.9243,4.6259,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;3.3474,6.8152,0;4.2847,6.4667,0;3.9903,7.1096,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.6115,2.1164,0;2.5499,1.7707,0;2.9989,5.8778,0;3.9363,5.5294,0;

Duplicates CHEMBL104079_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104079_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104079_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104079_s0_p0_t0.sdf

Formula	C₂₀H₂₄N₂O₅
MW	372.42
InChIKey	VPLZBJXTKPDENM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	3.6258
PSA	80.59
MR	105.779
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.34395
PM7_Total_Energy_ev	-4624.99888
PM7_Electronic_Energy_ev	-38101.15333
PM7_Dipole_Debye	5.96787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.13
PM7_LUMO_Energy_ev	-1.179
PM7_COSMO_Area_square_ang	371.27
PM7_COSMO_Volue_cubic_ang	457.13
PM7_Electron_Affinity_ev	1.179
PM7_Ionization_Energy_ev	9.13
PM7_Energy_Gap_ev	7.951
PM7_Global_Hardness_ev	3.9755
PM7_Global_Softness_ev	0.2515406867060747
PM7_Chemical_Potential_ev	-5.1545
PM7_Electronigativity_ev	5.1545
PM7_Back_Donation_Energy_ev	-0.993875
PM7_Electrophilicity_ev	3.3415759338447995
OPENEYE_Name	(2~{S},4~{R})-2-[(2-ethoxyphenoxy)methyl]-4-[(4-nitrophenyl)methyl]morpholine
SMILES	c1ccc(c(c1)OCC2CN(CCO2)Cc3ccc(cc3)[N+](=O)[O-])OCC
Canonical_SMILES	CCOc1ccccc1OC[C@H]1OCCN(C1)Cc1ccc(cc1)[N](=O)O
InChI	1/C20H24N2O5/c1-2-25-19-5-3-4-6-20(19)27-15-18-14-21(11-12-26-18)13-16-7-9-17(10-8-16)22(23)24/h3-10,18H,2,11-15H2,1H3
InChI_3D	1S/C20H25N2O5/c1-2-25-19-5-3-4-6-20(19)27-15-18-14-21(11-12-26-18)13-16-7-9-17(10-8-16)22(23)24/h3-10,18H,2,11-15H2,1H3,(H,23,24)/t18-/m0/s1
AuxInfo	1/0/N:17,20,2,1,8,7,3,4,5,6,13,15,18,14,19,9,10,16,12,11,21,22,23,24,27,25,26/E:(7,8)(9,10)(23,24)/CRV:22.5/rA:51cCCCCCCCCCCCCCCCCCCCCNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;d8s11;;;s13;s14;;s9;s16;s17;s13s14s18;s10;s22;d22;s15s16;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:5.0382,2.4469,0;5.3895,3.3833,0;1.735,-2.995,0;0,-2.995,0;1.735,-4.0002,0;0,-4.0002,0;4.0527,2.2772,0;4.7486,4.1577,0;.8675,-2.4975,0;.8675,-4.5079,0;3.4119,3.0517,0;3.7566,3.9958,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.8161,6.6409,0;.8675,-1.4975,0;2.0807,1.9435,0;3.4676,5.7036,0;.8675,-.4975,0;.8675,-5.5079,0;1.7335,-6.0079,0;.0015,-6.0079,0;.8675,1.5129,0;2.4264,2.8819,0;3.1191,4.7663,0;5.357,2.0617,0;5.8826,3.466,0;2.1677,-2.7444,0;-.4326,-2.7444,0;2.1688,-4.2489,0;-.4337,-4.2489,0;3.8792,1.8083,0;4.9243,4.6259,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;3.3474,6.8152,0;4.2847,6.4667,0;3.9903,7.1096,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.6115,2.1164,0;2.5499,1.7707,0;2.9989,5.8778,0;3.9363,5.5294,0;
Duplicates	CHEMBL104079_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104079_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104079_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104079_s0_p0_t0.sdf