CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197466_p7 (2540339)

Formula C₂₆H₂₃NO₄

MW 413.47

InChIKey GSJORLUCZQNLJN-QUMROSFINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.01

logP 4.8169

PSA 64.11

MR 126.318

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.32482

PM7_Total_Energy_ev -4867.15756

PM7_Electronic_Energy_ev -39543.85686

PM7_Dipole_Debye 37.58094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.358

PM7_LUMO_Energy_ev -2.168

PM7_COSMO_Area_square_ang 432.02

PM7_COSMO_Volue_cubic_ang 491.03

PM7_Electron_Affinity_ev 2.168

PM7_Ionization_Energy_ev 6.358

PM7_Energy_Gap_ev 4.19

PM7_Global_Hardness_ev 2.095

PM7_Global_Softness_ev 0.477326968973747

PM7_Chemical_Potential_ev -4.263

PM7_Electronigativity_ev 4.263

PM7_Back_Donation_Energy_ev -0.52375

PM7_Electrophilicity_ev 4.337271837708831

OPENEYE_Name 7-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-4-oxo-2-phenyl-chromen-5-olate

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)cc(cc3[O-])c4ccc(cc4)C[NH+]5CCOCC5

Canonical_SMILES Oc1cc(cc2c1c(=O)cc(o2)c1ccccc1)c1ccc(cc1)C[NH+]1CCOCC1

InChI 1/C26H23NO4/c28-22-14-21(19-8-6-18(7-9-19)17-27-10-12-30-13-11-27)15-25-26(22)23(29)16-24(31-25)20-4-2-1-3-5-20/h1-9,14-16,28H,10-13,17H2/f/h28h,27H

InChI_3D 1S/C26H23NO4/c28-22-14-21(19-8-6-18(7-9-19)17-27-10-12-30-13-11-27)15-25-26(22)23(29)16-24(31-25)20-4-2-1-3-5-20/h1-9,14-16,28H,10-13,17H2/p+1

AuxInfo 1/1/N:1,2,3,6,7,8,9,4,5,22,23,24,25,11,10,19,26,16,12,14,13,18,21,20,17,15,27,31,28,30,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-HHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d10s11s12;d6s7;;s8d9;s10d15;d11s15;;s14d19;s15s19;;;s22;s23;s16;s22s23s26;d21;s17s20;s24s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:10.796,-5.6142,0;10.4508,-6.5527,0;10.1603,-4.8422,0;2.9394,-4.3227,0;4.2696,-3.2087,0;9.4598,-6.721,0;9.1693,-5.0105,0;2.294,-3.552,0;3.6242,-2.4381,0;5.5561,-4.7371,0;4.2182,-5.8575,0;3.9239,-4.1471,0;4.5659,-4.9138,0;8.814,-5.9508,0;5.8468,-6.4588,0;2.6331,-2.6058,0;6.1962,-5.5145,0;4.8606,-6.6247,0;7.4787,-7.0627,0;7.8281,-6.1182,0;6.4864,-7.2295,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9911,-1.8392,0;.8675,-.4975,0;6.138,-8.1669,0;7.1852,-5.3405,0;.8675,1.5129,0;4.5144,-7.5628,0;11.2889,-5.5305,0;10.7703,-6.9373,0;10.3349,-4.3737,0;2.7686,-4.7926,0;4.7622,-3.1231,0;9.2872,-7.1903,0;8.8514,-4.6246,0;1.8018,-3.6398,0;3.797,-1.9689,0;5.7288,-4.2679,0;3.7256,-5.9431,0;7.7976,-7.4478,0;-.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;.5465,-.8808,0;

Duplicates CHEMBL5197466_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197466_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197466_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197466_p7.sdf

Formula	C₂₆H₂₃NO₄
MW	413.47
InChIKey	GSJORLUCZQNLJN-QUMROSFINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.01
logP	4.8169
PSA	64.11
MR	126.318
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.32482
PM7_Total_Energy_ev	-4867.15756
PM7_Electronic_Energy_ev	-39543.85686
PM7_Dipole_Debye	37.58094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.358
PM7_LUMO_Energy_ev	-2.168
PM7_COSMO_Area_square_ang	432.02
PM7_COSMO_Volue_cubic_ang	491.03
PM7_Electron_Affinity_ev	2.168
PM7_Ionization_Energy_ev	6.358
PM7_Energy_Gap_ev	4.19
PM7_Global_Hardness_ev	2.095
PM7_Global_Softness_ev	0.477326968973747
PM7_Chemical_Potential_ev	-4.263
PM7_Electronigativity_ev	4.263
PM7_Back_Donation_Energy_ev	-0.52375
PM7_Electrophilicity_ev	4.337271837708831
OPENEYE_Name	7-[4-(morpholin-4-ium-4-ylmethyl)phenyl]-4-oxo-2-phenyl-chromen-5-olate
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)cc(cc3[O-])c4ccc(cc4)C[NH+]5CCOCC5
Canonical_SMILES	Oc1cc(cc2c1c(=O)cc(o2)c1ccccc1)c1ccc(cc1)C[NH+]1CCOCC1
InChI	1/C26H23NO4/c28-22-14-21(19-8-6-18(7-9-19)17-27-10-12-30-13-11-27)15-25-26(22)23(29)16-24(31-25)20-4-2-1-3-5-20/h1-9,14-16,28H,10-13,17H2/f/h28h,27H
InChI_3D	1S/C26H23NO4/c28-22-14-21(19-8-6-18(7-9-19)17-27-10-12-30-13-11-27)15-25-26(22)23(29)16-24(31-25)20-4-2-1-3-5-20/h1-9,14-16,28H,10-13,17H2/p+1
AuxInfo	1/1/N:1,2,3,6,7,8,9,4,5,22,23,24,25,11,10,19,26,16,12,14,13,18,21,20,17,15,27,31,28,30,29/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-HHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d10s11s12;d6s7;;s8d9;s10d15;d11s15;;s14d19;s15s19;;;s22;s23;s16;s22s23s26;d21;s17s20;s24s25;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:10.796,-5.6142,0;10.4508,-6.5527,0;10.1603,-4.8422,0;2.9394,-4.3227,0;4.2696,-3.2087,0;9.4598,-6.721,0;9.1693,-5.0105,0;2.294,-3.552,0;3.6242,-2.4381,0;5.5561,-4.7371,0;4.2182,-5.8575,0;3.9239,-4.1471,0;4.5659,-4.9138,0;8.814,-5.9508,0;5.8468,-6.4588,0;2.6331,-2.6058,0;6.1962,-5.5145,0;4.8606,-6.6247,0;7.4787,-7.0627,0;7.8281,-6.1182,0;6.4864,-7.2295,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9911,-1.8392,0;.8675,-.4975,0;6.138,-8.1669,0;7.1852,-5.3405,0;.8675,1.5129,0;4.5144,-7.5628,0;11.2889,-5.5305,0;10.7703,-6.9373,0;10.3349,-4.3737,0;2.7686,-4.7926,0;4.7622,-3.1231,0;9.2872,-7.1903,0;8.8514,-4.6246,0;1.8018,-3.6398,0;3.797,-1.9689,0;5.7288,-4.2679,0;3.7256,-5.9431,0;7.7976,-7.4478,0;-.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;.5465,-.8808,0;
Duplicates	CHEMBL5197466_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197466_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197466_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197466_p7.sdf