CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107481_p7 (7987)

Formula C₂₃H₂₄N₃O₄

MW 406.46

InChIKey OIEBOSFYSJGVCG-QHIUOMPONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 3.3901

PSA 95.59

MR 120.101

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.29013

PM7_Total_Energy_ev -4880.55944

PM7_Electronic_Energy_ev -38958.75724

PM7_Dipole_Debye 23.68445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.972

PM7_LUMO_Energy_ev -4.032

PM7_COSMO_Area_square_ang 425.8

PM7_COSMO_Volue_cubic_ang 479.31

PM7_Electron_Affinity_ev 4.032

PM7_Ionization_Energy_ev 9.972

PM7_Energy_Gap_ev 5.94

PM7_Global_Hardness_ev 2.97

PM7_Global_Softness_ev 0.3367003367003367

PM7_Chemical_Potential_ev -7.002

PM7_Electronigativity_ev 7.002

PM7_Back_Donation_Energy_ev -0.7425

PM7_Electrophilicity_ev 8.253872727272727

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

SMILES c1ccc2c(c1)c(ccc2O)C=NNC(=O)c3ccc(c(c3)C[NH+]4CCOCC4)O

Canonical_SMILES O=C(c1ccc(c(c1)C[NH+]1CCOCC1)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)/p+1/fC23H24N3O4/h25-26H/q+1

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)/p+1/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:54nCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:7.9321,1.8625,0;8.9222,2.0392,0;7.5946,.9207,0;9.5746,1.2741,0;3.9274,-4.1374,0;8.5449,-1.5578,0;2.9378,-4.3139,0;9.5347,-1.3798,0;3.6227,-2.4293,0;8.2373,.1524,0;9.2272,.3304,0;4.2648,-3.196,0;7.8985,-.7884,0;2.6331,-2.6058,0;9.8781,-.4324,0;2.2857,-3.549,0;6.914,-.964,0;5.2493,-3.0204,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9911,-1.8392,0;6.5739,-1.9044,0;.8675,-.4975,0;5.5894,-2.08,0;5.8936,-3.7851,0;.8675,1.5129,0;10.862,-.2541,0;1.3012,-3.7246,0;7.6094,2.2444,0;9.0908,2.5099,0;7.1023,.833,0;10.0668,1.3619,0;4.2501,-4.5193,0;8.3748,-2.028,0;2.7691,-4.7846,0;9.857,-1.7621,0;3.7935,-1.9594,0;6.5919,-.5816,0;-.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;1.6077,-2.1602,0;2.3744,-1.5181,0;5.2673,-1.6976,0;11.0308,.2166,0;1.1311,-4.1948,0;.5465,-.8808,0;

Duplicates CHEMBL107481_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107481_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107481_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107481_p7.sdf

Formula	C₂₃H₂₄N₃O₄
MW	406.46
InChIKey	OIEBOSFYSJGVCG-QHIUOMPONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	3.3901
PSA	95.59
MR	120.101
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.29013
PM7_Total_Energy_ev	-4880.55944
PM7_Electronic_Energy_ev	-38958.75724
PM7_Dipole_Debye	23.68445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.972
PM7_LUMO_Energy_ev	-4.032
PM7_COSMO_Area_square_ang	425.8
PM7_COSMO_Volue_cubic_ang	479.31
PM7_Electron_Affinity_ev	4.032
PM7_Ionization_Energy_ev	9.972
PM7_Energy_Gap_ev	5.94
PM7_Global_Hardness_ev	2.97
PM7_Global_Softness_ev	0.3367003367003367
PM7_Chemical_Potential_ev	-7.002
PM7_Electronigativity_ev	7.002
PM7_Back_Donation_Energy_ev	-0.7425
PM7_Electrophilicity_ev	8.253872727272727
OPENEYE_Name	4-hydroxy-~{N}-[(~{E})-(4-hydroxy-1-naphthyl)methyleneamino]-3-(morpholin-4-ium-4-ylmethyl)benzamide
SMILES	c1ccc2c(c1)c(ccc2O)C=NNC(=O)c3ccc(c(c3)C[NH+]4CCOCC4)O
Canonical_SMILES	O=C(c1ccc(c(c1)C[NH+]1CCOCC1)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)/p+1/fC23H24N3O4/h25-26H/q+1
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)/p+1/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:54nCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:7.9321,1.8625,0;8.9222,2.0392,0;7.5946,.9207,0;9.5746,1.2741,0;3.9274,-4.1374,0;8.5449,-1.5578,0;2.9378,-4.3139,0;9.5347,-1.3798,0;3.6227,-2.4293,0;8.2373,.1524,0;9.2272,.3304,0;4.2648,-3.196,0;7.8985,-.7884,0;2.6331,-2.6058,0;9.8781,-.4324,0;2.2857,-3.549,0;6.914,-.964,0;5.2493,-3.0204,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9911,-1.8392,0;6.5739,-1.9044,0;.8675,-.4975,0;5.5894,-2.08,0;5.8936,-3.7851,0;.8675,1.5129,0;10.862,-.2541,0;1.3012,-3.7246,0;7.6094,2.2444,0;9.0908,2.5099,0;7.1023,.833,0;10.0668,1.3619,0;4.2501,-4.5193,0;8.3748,-2.028,0;2.7691,-4.7846,0;9.857,-1.7621,0;3.7935,-1.9594,0;6.5919,-.5816,0;-.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;1.6077,-2.1602,0;2.3744,-1.5181,0;5.2673,-1.6976,0;11.0308,.2166,0;1.1311,-4.1948,0;.5465,-.8808,0;
Duplicates	CHEMBL107481_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107481_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107481_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107481_p7.sdf