CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192304 (2534678)

Formula C₂₆H₂₁NO₅

MW 427.46

InChIKey VTPOBQTTYCQHCB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 4.2429

PSA 79.98

MR 125.777

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.53847

PM7_Total_Energy_ev -5138.69888

PM7_Electronic_Energy_ev -41466.67586

PM7_Dipole_Debye 6.58422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.338

PM7_LUMO_Energy_ev -1.203

PM7_COSMO_Area_square_ang 430.29

PM7_COSMO_Volue_cubic_ang 487.76

PM7_Electron_Affinity_ev 1.203

PM7_Ionization_Energy_ev 9.338

PM7_Energy_Gap_ev 8.135

PM7_Global_Hardness_ev 4.0675

PM7_Global_Softness_ev 0.24585125998770743

PM7_Chemical_Potential_ev -5.2705

PM7_Electronigativity_ev 5.2705

PM7_Back_Donation_Energy_ev -1.016875

PM7_Electrophilicity_ev 3.414649078057775

OPENEYE_Name 5-hydroxy-7-[4-(morpholine-4-carbonyl)phenyl]-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)cc(cc3O)c4ccc(cc4)C(=O)N5CCOCC5

Canonical_SMILES O=C(c1ccc(cc1)c1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)N1CCOCC1

InChI 1/C26H21NO5/c28-21-14-20(17-6-8-19(9-7-17)26(30)27-10-12-31-13-11-27)15-24-25(21)22(29)16-23(32-24)18-4-2-1-3-5-18/h1-9,14-16,28H,10-13H2

InChI_3D 1S/C26H21NO5/c28-21-14-20(17-6-8-19(9-7-17)26(30)27-10-12-31-13-11-27)15-24-25(21)22(29)16-23(32-24)18-4-2-1-3-5-18/h1-9,14-16,28H,10-13H2

AuxInfo 1/0/N:1,2,3,6,7,4,5,8,9,23,24,25,26,11,10,19,12,14,16,13,18,21,20,17,15,22,27,32,28,29,31,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d10s11s12;d6s7;;s8d9;s10d15;d11s15;;s14d19;s15s19;s16;;;s23;s24;s22s23s24;d21;d22;s17s20;s25s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s23;s23;s24;s24;s25;s25;s26;s26;s32;/rC:-5.0209,-9.8932,0;-5.8857,-9.3911,0;-4.1507,-9.4003,0;-2.392,-2.3777,0;-1.5245,-3.8802,0;-5.8804,-8.3859,0;-4.1454,-8.3951,0;-1.5215,-1.8751,0;-.654,-3.3776,0;-3.2521,-4.8835,0;-4.1246,-3.3722,0;-2.3891,-3.3777,0;-3.2551,-3.8777,0;-5.0102,-7.8828,0;-4.9981,-4.8725,0;-.648,-2.3725,0;-4.1283,-5.3797,0;-4.9912,-3.8725,0;-5.8748,-6.3756,0;-5.0048,-6.8828,0;-5.8677,-5.3693,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;-6.7308,-4.8644,0;1.7335,-1.9975,0;-4.1277,-6.3839,0;.8675,1.5129,0;-5.8554,-3.3694,0;-5.0235,-10.3932,0;-6.3197,-9.6394,0;-3.7194,-9.6533,0;-2.8254,-2.1283,0;-1.5252,-4.3802,0;-6.3128,-8.1349,0;-3.7103,-8.1487,0;-1.5229,-1.3751,0;-.2217,-3.6289,0;-2.8198,-5.1346,0;-4.1238,-2.8722,0;-6.3092,-6.6231,0;-.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;-6.2893,-3.6179,0;

Duplicates CHEMBL5192304

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192304.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192304.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192304.sdf

Formula	C₂₆H₂₁NO₅
MW	427.46
InChIKey	VTPOBQTTYCQHCB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	4.2429
PSA	79.98
MR	125.777
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.53847
PM7_Total_Energy_ev	-5138.69888
PM7_Electronic_Energy_ev	-41466.67586
PM7_Dipole_Debye	6.58422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.338
PM7_LUMO_Energy_ev	-1.203
PM7_COSMO_Area_square_ang	430.29
PM7_COSMO_Volue_cubic_ang	487.76
PM7_Electron_Affinity_ev	1.203
PM7_Ionization_Energy_ev	9.338
PM7_Energy_Gap_ev	8.135
PM7_Global_Hardness_ev	4.0675
PM7_Global_Softness_ev	0.24585125998770743
PM7_Chemical_Potential_ev	-5.2705
PM7_Electronigativity_ev	5.2705
PM7_Back_Donation_Energy_ev	-1.016875
PM7_Electrophilicity_ev	3.414649078057775
OPENEYE_Name	5-hydroxy-7-[4-(morpholine-4-carbonyl)phenyl]-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)cc(cc3O)c4ccc(cc4)C(=O)N5CCOCC5
Canonical_SMILES	O=C(c1ccc(cc1)c1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)N1CCOCC1
InChI	1/C26H21NO5/c28-21-14-20(17-6-8-19(9-7-17)26(30)27-10-12-31-13-11-27)15-24-25(21)22(29)16-23(32-24)18-4-2-1-3-5-18/h1-9,14-16,28H,10-13H2
InChI_3D	1S/C26H21NO5/c28-21-14-20(17-6-8-19(9-7-17)26(30)27-10-12-31-13-11-27)15-24-25(21)22(29)16-23(32-24)18-4-2-1-3-5-18/h1-9,14-16,28H,10-13H2
AuxInfo	1/0/N:1,2,3,6,7,4,5,8,9,23,24,25,26,11,10,19,12,14,16,13,18,21,20,17,15,22,27,32,28,29,31,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d10s11s12;d6s7;;s8d9;s10d15;d11s15;;s14d19;s15s19;s16;;;s23;s24;s22s23s24;d21;d22;s17s20;s25s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s23;s23;s24;s24;s25;s25;s26;s26;s32;/rC:-5.0209,-9.8932,0;-5.8857,-9.3911,0;-4.1507,-9.4003,0;-2.392,-2.3777,0;-1.5245,-3.8802,0;-5.8804,-8.3859,0;-4.1454,-8.3951,0;-1.5215,-1.8751,0;-.654,-3.3776,0;-3.2521,-4.8835,0;-4.1246,-3.3722,0;-2.3891,-3.3777,0;-3.2551,-3.8777,0;-5.0102,-7.8828,0;-4.9981,-4.8725,0;-.648,-2.3725,0;-4.1283,-5.3797,0;-4.9912,-3.8725,0;-5.8748,-6.3756,0;-5.0048,-6.8828,0;-5.8677,-5.3693,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-.4975,0;-6.7308,-4.8644,0;1.7335,-1.9975,0;-4.1277,-6.3839,0;.8675,1.5129,0;-5.8554,-3.3694,0;-5.0235,-10.3932,0;-6.3197,-9.6394,0;-3.7194,-9.6533,0;-2.8254,-2.1283,0;-1.5252,-4.3802,0;-6.3128,-8.1349,0;-3.7103,-8.1487,0;-1.5229,-1.3751,0;-.2217,-3.6289,0;-2.8198,-5.1346,0;-4.1238,-2.8722,0;-6.3092,-6.6231,0;-.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;-6.2893,-3.6179,0;
Duplicates	CHEMBL5192304
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192304.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192304.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192304.sdf