CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193940 (2536500)

Formula C₁₈H₁₃NO₅

MW 323.3

InChIKey IBTIAHIKYREGAG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 2.9886

PSA 70.04

MR 85.345

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.83729

PM7_Total_Energy_ev -4046.56112

PM7_Electronic_Energy_ev -29046.6618

PM7_Dipole_Debye 3.31648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.901

PM7_LUMO_Energy_ev -1.046

PM7_COSMO_Area_square_ang 309.27

PM7_COSMO_Volue_cubic_ang 344.45

PM7_Electron_Affinity_ev 1.046

PM7_Ionization_Energy_ev 8.901

PM7_Energy_Gap_ev 7.855

PM7_Global_Hardness_ev 3.9275

PM7_Global_Softness_ev 0.2546148949713558

PM7_Chemical_Potential_ev -4.9735

PM7_Electronigativity_ev 4.9735

PM7_Back_Donation_Energy_ev -0.981875

PM7_Electrophilicity_ev 3.14903911521324

OPENEYE_Name 5-([1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl)-1,3-benzodioxol-4-ol

SMILES c1cc2c(c(c1Cc3c4cc5c(cc4ccn3)OCO5)O)OCO2

Canonical_SMILES Oc1c(ccc2c1OCO2)Cc1nccc2c1cc1OCOc1c2

InChI 1/C18H13NO5/c20-17-11(1-2-14-18(17)24-9-21-14)5-13-12-7-16-15(22-8-23-16)6-10(12)3-4-19-13/h1-4,6-7,20H,5,8-9H2

InChI_3D 1S/C18H13NO5/c20-17-11(1-2-14-18(17)24-9-21-14)5-13-12-7-16-15(22-8-23-16)6-10(12)3-4-19-13/h1-4,6-7,20H,5,8-9H2

AuxInfo 1/0/N:1,2,3,6,18,4,5,17,16,7,9,8,15,10,11,12,14,13,19,24,20,21,22,23/rA:37nCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:d1;;;;d3;s3d4;d5s7;s1;s2;s4;s5d11;d10;d9s13;s8;;;s9s15;s6d15;s10s16;s11s17;s12s17;s13s16;s14;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s24;/rC:1.7374,-4.0079,0;1.7416,-5.0136,0;.8679,.5078,0;2.6012,.5067,0;2.6037,-1.5046,0;;1.7357,0,0;1.7371,-1.0057,0;.8673,-3.5035,0;.8668,-5.5098,0;3.4726,-.0003,0;3.4722,-1.0081,0;-.0045,-5.0048,0;.0012,-4.0048,0;.8679,-1.5035,0;-.3461,-6.5981,0;5.0234,-.5047,0;.8676,-2.5035,0;0,-1.0057,0;.6556,-6.4944,0;4.4313,.3108,0;4.4307,-1.3199,0;-.7541,-5.6773,0;-.8637,-3.5028,0;2.1701,-3.7574,0;2.1741,-5.2643,0;.8679,1.0078,0;2.6005,1.0067,0;2.6029,-2.0046,0;-.4337,.2487,0;-.2429,-7.0873,0;-.8219,-6.7518,0;5.3951,-.1703,0;5.3949,-.8394,0;.3676,-2.5033,0;1.3676,-2.5037,0;-1.2973,-3.7518,0;

Duplicates CHEMBL5193940

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193940.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193940.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193940.sdf

Formula	C₁₈H₁₃NO₅
MW	323.3
InChIKey	IBTIAHIKYREGAG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	2.9886
PSA	70.04
MR	85.345
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.83729
PM7_Total_Energy_ev	-4046.56112
PM7_Electronic_Energy_ev	-29046.6618
PM7_Dipole_Debye	3.31648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.901
PM7_LUMO_Energy_ev	-1.046
PM7_COSMO_Area_square_ang	309.27
PM7_COSMO_Volue_cubic_ang	344.45
PM7_Electron_Affinity_ev	1.046
PM7_Ionization_Energy_ev	8.901
PM7_Energy_Gap_ev	7.855
PM7_Global_Hardness_ev	3.9275
PM7_Global_Softness_ev	0.2546148949713558
PM7_Chemical_Potential_ev	-4.9735
PM7_Electronigativity_ev	4.9735
PM7_Back_Donation_Energy_ev	-0.981875
PM7_Electrophilicity_ev	3.14903911521324
OPENEYE_Name	5-([1,3]dioxolo[4,5-g]isoquinolin-5-ylmethyl)-1,3-benzodioxol-4-ol
SMILES	c1cc2c(c(c1Cc3c4cc5c(cc4ccn3)OCO5)O)OCO2
Canonical_SMILES	Oc1c(ccc2c1OCO2)Cc1nccc2c1cc1OCOc1c2
InChI	1/C18H13NO5/c20-17-11(1-2-14-18(17)24-9-21-14)5-13-12-7-16-15(22-8-23-16)6-10(12)3-4-19-13/h1-4,6-7,20H,5,8-9H2
InChI_3D	1S/C18H13NO5/c20-17-11(1-2-14-18(17)24-9-21-14)5-13-12-7-16-15(22-8-23-16)6-10(12)3-4-19-13/h1-4,6-7,20H,5,8-9H2
AuxInfo	1/0/N:1,2,3,6,18,4,5,17,16,7,9,8,15,10,11,12,14,13,19,24,20,21,22,23/rA:37nCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:d1;;;;d3;s3d4;d5s7;s1;s2;s4;s5d11;d10;d9s13;s8;;;s9s15;s6d15;s10s16;s11s17;s12s17;s13s16;s14;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s24;/rC:1.7374,-4.0079,0;1.7416,-5.0136,0;.8679,.5078,0;2.6012,.5067,0;2.6037,-1.5046,0;;1.7357,0,0;1.7371,-1.0057,0;.8673,-3.5035,0;.8668,-5.5098,0;3.4726,-.0003,0;3.4722,-1.0081,0;-.0045,-5.0048,0;.0012,-4.0048,0;.8679,-1.5035,0;-.3461,-6.5981,0;5.0234,-.5047,0;.8676,-2.5035,0;0,-1.0057,0;.6556,-6.4944,0;4.4313,.3108,0;4.4307,-1.3199,0;-.7541,-5.6773,0;-.8637,-3.5028,0;2.1701,-3.7574,0;2.1741,-5.2643,0;.8679,1.0078,0;2.6005,1.0067,0;2.6029,-2.0046,0;-.4337,.2487,0;-.2429,-7.0873,0;-.8219,-6.7518,0;5.3951,-.1703,0;5.3949,-.8394,0;.3676,-2.5033,0;1.3676,-2.5037,0;-1.2973,-3.7518,0;
Duplicates	CHEMBL5193940
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193940.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193940.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193940.sdf