CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104079_s0_p0_t1 (4214)

Formula C₂₀H₂₅N₂O₅

MW 373.43

InChIKey VPLZBJXTKPDENM-JJMVMQDZNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 3.9486

PSA 77.95

MR 108.322

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.29839

PM7_Total_Energy_ev -4632.0696

PM7_Electronic_Energy_ev -39329.96335

PM7_Dipole_Debye 14.16793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.552

PM7_LUMO_Energy_ev -4.621

PM7_COSMO_Area_square_ang 358.7

PM7_COSMO_Volue_cubic_ang 461.43

PM7_Electron_Affinity_ev 4.621

PM7_Ionization_Energy_ev 11.552

PM7_Energy_Gap_ev 6.931

PM7_Global_Hardness_ev 3.4655

PM7_Global_Softness_ev 0.28855864954552013

PM7_Chemical_Potential_ev -8.0865

PM7_Electronigativity_ev 8.0865

PM7_Back_Donation_Energy_ev -0.866375

PM7_Electrophilicity_ev 9.434638904919925

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

SMILES c1ccc(c(c1)OCC2C[NH+](CCO2)Cc3ccc(cc3)N(=O)=O)OCC

Canonical_SMILES CCOc1ccccc1OC[C@H]1OCC[N@H+](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/p+1/fC20H25N2O5/h21H/q+1

InChI_3D 1S/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/p+1/t18-/m0/s1

AuxInfo 1/1/N:17,20,2,1,8,7,3,4,5,6,13,15,18,14,19,9,10,16,12,11,22,21,23,24,27,25,26/E:(7,8)(9,10)(23,24)/F:m/E:m/CRV:22.5/rA:52cCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;d8s11;;;s13;s14;;s9;s16;s17;s10;s13s14s18;d21;d21;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;s22;/rC:5.0382,2.4469,0;5.3895,3.3833,0;3.6176,-2.4303,0;2.2875,-3.5442,0;4.263,-3.2009,0;2.9328,-4.3149,0;4.0527,2.2772,0;4.7486,4.1577,0;2.6331,-2.6058,0;3.9239,-4.1471,0;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;1.9911,-1.8392,0;2.0807,1.9435,0;3.4676,5.7036,0;4.5659,-4.9138,0;.8675,-.4975,0;5.5509,-4.7411,0;4.223,-5.8532,0;.8675,1.5129,0;2.4264,2.8819,0;3.1191,4.7663,0;5.357,2.0617,0;5.8826,3.466,0;3.7884,-1.9603,0;1.7949,-3.6299,0;4.7552,-3.1131,0;2.76,-4.784,0;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;1.6077,-2.1602,0;2.3744,-1.5181,0;1.6115,2.1164,0;2.5499,1.7707,0;2.9989,5.8778,0;3.9363,5.5294,0;.5465,-.8808,0;

Duplicates CHEMBL104079_s0_p0_t1;CHEMBL104079_s0_p7_t0;CHEMBL104079_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104079_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104079_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104079_s0_p0_t1.sdf

Formula	C₂₀H₂₅N₂O₅
MW	373.43
InChIKey	VPLZBJXTKPDENM-JJMVMQDZNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	3.9486
PSA	77.95
MR	108.322
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.29839
PM7_Total_Energy_ev	-4632.0696
PM7_Electronic_Energy_ev	-39329.96335
PM7_Dipole_Debye	14.16793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.552
PM7_LUMO_Energy_ev	-4.621
PM7_COSMO_Area_square_ang	358.7
PM7_COSMO_Volue_cubic_ang	461.43
PM7_Electron_Affinity_ev	4.621
PM7_Ionization_Energy_ev	11.552
PM7_Energy_Gap_ev	6.931
PM7_Global_Hardness_ev	3.4655
PM7_Global_Softness_ev	0.28855864954552013
PM7_Chemical_Potential_ev	-8.0865
PM7_Electronigativity_ev	8.0865
PM7_Back_Donation_Energy_ev	-0.866375
PM7_Electrophilicity_ev	9.434638904919925
OPENEYE_Name	(2~{S},4~{R})-2-[(2-ethoxyphenoxy)methyl]-4-[(4-nitrophenyl)methyl]morpholin-4-ium
SMILES	c1ccc(c(c1)OCC2C[NH+](CCO2)Cc3ccc(cc3)N(=O)=O)OCC
Canonical_SMILES	CCOc1ccccc1OC[C@H]1OCC[N@H+](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/p+1/fC20H25N2O5/h21H/q+1
InChI_3D	1S/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/p+1/t18-/m0/s1
AuxInfo	1/1/N:17,20,2,1,8,7,3,4,5,6,13,15,18,14,19,9,10,16,12,11,22,21,23,24,27,25,26/E:(7,8)(9,10)(23,24)/F:m/E:m/CRV:22.5/rA:52cCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;d8s11;;;s13;s14;;s9;s16;s17;s10;s13s14s18;d21;d21;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;s22;/rC:5.0382,2.4469,0;5.3895,3.3833,0;3.6176,-2.4303,0;2.2875,-3.5442,0;4.263,-3.2009,0;2.9328,-4.3149,0;4.0527,2.2772,0;4.7486,4.1577,0;2.6331,-2.6058,0;3.9239,-4.1471,0;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;1.9911,-1.8392,0;2.0807,1.9435,0;3.4676,5.7036,0;4.5659,-4.9138,0;.8675,-.4975,0;5.5509,-4.7411,0;4.223,-5.8532,0;.8675,1.5129,0;2.4264,2.8819,0;3.1191,4.7663,0;5.357,2.0617,0;5.8826,3.466,0;3.7884,-1.9603,0;1.7949,-3.6299,0;4.7552,-3.1131,0;2.76,-4.784,0;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;1.6077,-2.1602,0;2.3744,-1.5181,0;1.6115,2.1164,0;2.5499,1.7707,0;2.9989,5.8778,0;3.9363,5.5294,0;.5465,-.8808,0;
Duplicates	CHEMBL104079_s0_p0_t1;CHEMBL104079_s0_p7_t0;CHEMBL104079_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104079_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104079_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104079_s0_p0_t1.sdf