CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107481_p0 (7986)

Formula C₂₃H₂₃N₃O₄

MW 405.45

InChIKey OIEBOSFYSJGVCG-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 3.1759

PSA 94.39

MR 119.138

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.23803

PM7_Total_Energy_ev -4873.25672

PM7_Electronic_Energy_ev -38981.66325

PM7_Dipole_Debye 2.55824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.356

PM7_LUMO_Energy_ev -1.003

PM7_COSMO_Area_square_ang 426.8

PM7_COSMO_Volue_cubic_ang 476.39

PM7_Electron_Affinity_ev 1.003

PM7_Ionization_Energy_ev 8.356

PM7_Energy_Gap_ev 7.353

PM7_Global_Hardness_ev 3.6765

PM7_Global_Softness_ev 0.27199782401740785

PM7_Chemical_Potential_ev -4.6795

PM7_Electronigativity_ev 4.6795

PM7_Back_Donation_Energy_ev -0.919125

PM7_Electrophilicity_ev 2.9780661294709643

OPENEYE_Name 4-hydroxy-~{N}-[(~{E})-(4-hydroxy-1-naphthyl)methyleneamino]-3-(morpholinomethyl)benzamide

SMILES c1ccc2c(c1)c(ccc2O)C=NNC(=O)c3ccc(c(c3)CN4CCOCC4)O

Canonical_SMILES O=C(c1ccc(c(c1)CN1CCOCC1)O)N/N=C/c1ccc(c2c1cccc2)O

InChI 1/C23H23N3O4/c27-21-7-5-16(13-18(21)15-26-9-11-30-12-10-26)23(29)25-24-14-17-6-8-22(28)20-4-2-1-3-19(17)20/h1-8,13-14,27-28H,9-12,15H2,(H,25,29)/f/h25H

InChI_3D 1S/C23H23N3O4/c27-21-7-5-16(13-18(21)15-26-9-11-30-12-10-26)23(29)25-24-14-17-6-8-22(28)20-4-2-1-3-19(17)20/h1-8,13-14,27-28H,9-12,15H2,(H,25,29)/b24-14+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,19,20,21,22,9,17,23,12,13,14,10,11,16,15,18,24,26,25,30,29,27,28/E:(9,10)(11,12)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d4s10;s5d9;d6s10;s9;d8s11;s7d14;s13;s12;;;s19;s20;s14;w17;s19s20s23;s18s24;d18;s21s22;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s29;s30;/rC:7.7989,-2.474,0;8.6714,-2.9741,0;6.9354,-2.9793,0;8.6803,-3.9796,0;.8764,-4.5026,0;6.0727,-5.4896,0;.0044,-4.0026,0;6.9458,-5.9887,0;1.7395,-2.9975,0;6.935,-3.981,0;7.8082,-4.48,0;1.7396,-3.9976,0;6.0711,-4.4848,0;.8675,-2.4975,0;7.8174,-5.4828,0;-.0045,-2.9975,0;5.2036,-3.9873,0;2.6071,-4.495,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;4.3391,-4.4899,0;.8675,-.4975,0;3.4716,-3.9924,0;2.61,-5.495,0;.8675,1.5129,0;8.6862,-5.9778,0;-.872,-2.5001,0;7.7967,-1.974,0;9.103,-2.7216,0;6.5017,-2.7305,0;9.1141,-4.2283,0;.8787,-5.0026,0;5.6404,-5.7409,0;-.4271,-4.2552,0;6.9475,-6.4887,0;2.1721,-2.7469,0;5.2022,-3.4873,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.3675,-1.4975,0;1.3675,-1.4975,0;3.4701,-3.4924,0;9.1178,-5.7254,0;-1.3042,-2.7513,0;

Duplicates CHEMBL107481_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107481_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107481_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107481_p0.sdf

Formula	C₂₃H₂₃N₃O₄
MW	405.45
InChIKey	OIEBOSFYSJGVCG-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	3.1759
PSA	94.39
MR	119.138
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.23803
PM7_Total_Energy_ev	-4873.25672
PM7_Electronic_Energy_ev	-38981.66325
PM7_Dipole_Debye	2.55824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.356
PM7_LUMO_Energy_ev	-1.003
PM7_COSMO_Area_square_ang	426.8
PM7_COSMO_Volue_cubic_ang	476.39
PM7_Electron_Affinity_ev	1.003
PM7_Ionization_Energy_ev	8.356
PM7_Energy_Gap_ev	7.353
PM7_Global_Hardness_ev	3.6765
PM7_Global_Softness_ev	0.27199782401740785
PM7_Chemical_Potential_ev	-4.6795
PM7_Electronigativity_ev	4.6795
PM7_Back_Donation_Energy_ev	-0.919125
PM7_Electrophilicity_ev	2.9780661294709643
OPENEYE_Name	4-hydroxy-~{N}-[(~{E})-(4-hydroxy-1-naphthyl)methyleneamino]-3-(morpholinomethyl)benzamide
SMILES	c1ccc2c(c1)c(ccc2O)C=NNC(=O)c3ccc(c(c3)CN4CCOCC4)O
Canonical_SMILES	O=C(c1ccc(c(c1)CN1CCOCC1)O)N/N=C/c1ccc(c2c1cccc2)O
InChI	1/C23H23N3O4/c27-21-7-5-16(13-18(21)15-26-9-11-30-12-10-26)23(29)25-24-14-17-6-8-22(28)20-4-2-1-3-19(17)20/h1-8,13-14,27-28H,9-12,15H2,(H,25,29)/f/h25H
InChI_3D	1S/C23H23N3O4/c27-21-7-5-16(13-18(21)15-26-9-11-30-12-10-26)23(29)25-24-14-17-6-8-22(28)20-4-2-1-3-19(17)20/h1-8,13-14,27-28H,9-12,15H2,(H,25,29)/b24-14+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,19,20,21,22,9,17,23,12,13,14,10,11,16,15,18,24,26,25,30,29,27,28/E:(9,10)(11,12)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d3;d4s10;s5d9;d6s10;s9;d8s11;s7d14;s13;s12;;;s19;s20;s14;w17;s19s20s23;s18s24;d18;s21s22;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s29;s30;/rC:7.7989,-2.474,0;8.6714,-2.9741,0;6.9354,-2.9793,0;8.6803,-3.9796,0;.8764,-4.5026,0;6.0727,-5.4896,0;.0044,-4.0026,0;6.9458,-5.9887,0;1.7395,-2.9975,0;6.935,-3.981,0;7.8082,-4.48,0;1.7396,-3.9976,0;6.0711,-4.4848,0;.8675,-2.4975,0;7.8174,-5.4828,0;-.0045,-2.9975,0;5.2036,-3.9873,0;2.6071,-4.495,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;4.3391,-4.4899,0;.8675,-.4975,0;3.4716,-3.9924,0;2.61,-5.495,0;.8675,1.5129,0;8.6862,-5.9778,0;-.872,-2.5001,0;7.7967,-1.974,0;9.103,-2.7216,0;6.5017,-2.7305,0;9.1141,-4.2283,0;.8787,-5.0026,0;5.6404,-5.7409,0;-.4271,-4.2552,0;6.9475,-6.4887,0;2.1721,-2.7469,0;5.2022,-3.4873,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.3675,-1.4975,0;1.3675,-1.4975,0;3.4701,-3.4924,0;9.1178,-5.7254,0;-1.3042,-2.7513,0;
Duplicates	CHEMBL107481_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107481_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107481_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107481_p0.sdf