CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189685_p0_t0 (2531784)

Formula C₂₁H₂₀N₂O₅

MW 380.4

InChIKey PLIQCRHCHRMJCR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.13

logP 2.496

PSA 99.1

MR 106.641

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.35205

PM7_Total_Energy_ev -4696.47059

PM7_Electronic_Energy_ev -37850.35021

PM7_Dipole_Debye 3.17035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.055

PM7_LUMO_Energy_ev -1.915

PM7_COSMO_Area_square_ang 369.45

PM7_COSMO_Volue_cubic_ang 440.08

PM7_Electron_Affinity_ev 1.915

PM7_Ionization_Energy_ev 8.055

PM7_Energy_Gap_ev 6.14

PM7_Global_Hardness_ev 3.07

PM7_Global_Softness_ev 0.3257328990228013

PM7_Chemical_Potential_ev -4.985

PM7_Electronigativity_ev 4.985

PM7_Back_Donation_Energy_ev -0.7675

PM7_Electrophilicity_ev 4.047267915309447

OPENEYE_Name 2-hydroxy-3-[4-hydroxy-3-(morpholinomethyl)anilino]naphthalene-1,4-dione

SMILES c1ccc2c(c1)C(=O)C(=C(C2=O)O)Nc3ccc(c(c3)CN4CCOCC4)O

Canonical_SMILES OC1=C(Nc2ccc(c(c2)CN2CCOCC2)O)C(=O)c2c(C1=O)cccc2

InChI 1/C21H20N2O5/c24-17-6-5-14(11-13(17)12-23-7-9-28-10-8-23)22-18-19(25)15-3-1-2-4-16(15)20(26)21(18)27/h1-6,11,22,24,27H,7-10,12H2

InChI_3D 1S/C21H20N2O5/c24-17-6-5-14(11-13(17)12-23-7-9-28-10-8-23)22-18-19(25)15-3-1-2-4-16(15)20(26)21(18)27/h1-6,11,22,24,27H,7-10,12H2

AuxInfo 1/0/N:1,2,3,4,5,6,17,18,19,20,7,21,10,11,8,9,12,15,13,14,16,23,22,27,24,25,28,26/E:(7,8)(9,10)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d7;s6d10;s8;s9;s13;s14d15;;;s17;s18;s10;s17s18s21;s11s15;d13;d14;s19s20;s12;s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s27;s28;/rC:5.8485,-1.3499,0;6.721,-1.85,0;4.985,-1.8552,0;6.7299,-2.8555,0;.8764,-4.5026,0;.0044,-4.0026,0;1.7395,-2.9975,0;4.9845,-2.8569,0;5.8577,-3.3559,0;.8675,-2.4975,0;1.7396,-3.9976,0;-.0045,-2.9975,0;4.1207,-3.3607,0;5.8669,-4.3587,0;4.1222,-4.3655,0;4.9954,-4.8646,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-.4975,0;3.2577,-4.8681,0;3.2532,-2.8632,0;6.7358,-4.8537,0;.8675,1.5129,0;-.872,-2.5001,0;4.9987,-5.8646,0;5.8462,-.8499,0;7.1525,-1.5974,0;4.5513,-1.6064,0;7.1637,-3.1042,0;.8787,-5.0026,0;-.4271,-4.2552,0;2.1721,-2.7469,0;-.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;3.2592,-5.3681,0;-1.3042,-2.7513,0;5.4326,-6.1131,0;

Duplicates CHEMBL5189685_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189685_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189685_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189685_p0_t0.sdf

Formula	C₂₁H₂₀N₂O₅
MW	380.4
InChIKey	PLIQCRHCHRMJCR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.13
logP	2.496
PSA	99.1
MR	106.641
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.35205
PM7_Total_Energy_ev	-4696.47059
PM7_Electronic_Energy_ev	-37850.35021
PM7_Dipole_Debye	3.17035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.055
PM7_LUMO_Energy_ev	-1.915
PM7_COSMO_Area_square_ang	369.45
PM7_COSMO_Volue_cubic_ang	440.08
PM7_Electron_Affinity_ev	1.915
PM7_Ionization_Energy_ev	8.055
PM7_Energy_Gap_ev	6.14
PM7_Global_Hardness_ev	3.07
PM7_Global_Softness_ev	0.3257328990228013
PM7_Chemical_Potential_ev	-4.985
PM7_Electronigativity_ev	4.985
PM7_Back_Donation_Energy_ev	-0.7675
PM7_Electrophilicity_ev	4.047267915309447
OPENEYE_Name	2-hydroxy-3-[4-hydroxy-3-(morpholinomethyl)anilino]naphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C(=C(C2=O)O)Nc3ccc(c(c3)CN4CCOCC4)O
Canonical_SMILES	OC1=C(Nc2ccc(c(c2)CN2CCOCC2)O)C(=O)c2c(C1=O)cccc2
InChI	1/C21H20N2O5/c24-17-6-5-14(11-13(17)12-23-7-9-28-10-8-23)22-18-19(25)15-3-1-2-4-16(15)20(26)21(18)27/h1-6,11,22,24,27H,7-10,12H2
InChI_3D	1S/C21H20N2O5/c24-17-6-5-14(11-13(17)12-23-7-9-28-10-8-23)22-18-19(25)15-3-1-2-4-16(15)20(26)21(18)27/h1-6,11,22,24,27H,7-10,12H2
AuxInfo	1/0/N:1,2,3,4,5,6,17,18,19,20,7,21,10,11,8,9,12,15,13,14,16,23,22,27,24,25,28,26/E:(7,8)(9,10)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d7;s6d10;s8;s9;s13;s14d15;;;s17;s18;s10;s17s18s21;s11s15;d13;d14;s19s20;s12;s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s27;s28;/rC:5.8485,-1.3499,0;6.721,-1.85,0;4.985,-1.8552,0;6.7299,-2.8555,0;.8764,-4.5026,0;.0044,-4.0026,0;1.7395,-2.9975,0;4.9845,-2.8569,0;5.8577,-3.3559,0;.8675,-2.4975,0;1.7396,-3.9976,0;-.0045,-2.9975,0;4.1207,-3.3607,0;5.8669,-4.3587,0;4.1222,-4.3655,0;4.9954,-4.8646,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-.4975,0;3.2577,-4.8681,0;3.2532,-2.8632,0;6.7358,-4.8537,0;.8675,1.5129,0;-.872,-2.5001,0;4.9987,-5.8646,0;5.8462,-.8499,0;7.1525,-1.5974,0;4.5513,-1.6064,0;7.1637,-3.1042,0;.8787,-5.0026,0;-.4271,-4.2552,0;2.1721,-2.7469,0;-.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;3.2592,-5.3681,0;-1.3042,-2.7513,0;5.4326,-6.1131,0;
Duplicates	CHEMBL5189685_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189685_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189685_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189685_p0_t0.sdf