CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188964 (2530981)

Formula C₁₈H₁₃NO₅

MW 323.3

InChIKey GKOMWDNIMJHCDB-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 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 2.8515

PSA 70.04

MR 85.4328

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.6214

PM7_Total_Energy_ev -4046.34658

PM7_Electronic_Energy_ev -28820.3264

PM7_Dipole_Debye 2.35555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.562

PM7_LUMO_Energy_ev -1.099

PM7_COSMO_Area_square_ang 310.32

PM7_COSMO_Volue_cubic_ang 348.21

PM7_Electron_Affinity_ev 1.099

PM7_Ionization_Energy_ev 8.562

PM7_Energy_Gap_ev 7.463

PM7_Global_Hardness_ev 3.7315

PM7_Global_Softness_ev 0.26798874447273213

PM7_Chemical_Potential_ev -4.8305

PM7_Electronigativity_ev 4.8305

PM7_Back_Donation_Energy_ev -0.932875

PM7_Electrophilicity_ev 3.126588536781455

OPENEYE_Name [5-([1,3]dioxolo[4,5-f]isoquinolin-8-yl)-1,3-benzodioxol-4-yl]methanol

SMILES c1cc2c(c3c1cnc(c3)c4ccc5c(c4CO)OCO5)OCO2

Canonical_SMILES OCc1c(ccc2c1OCO2)c1ncc2c(c1)c1OCOc1cc2

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,18,16,17,7,9,8,10,15,11,12,13,14,19,24,20,21,22,23/rA:37nCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:;d1;d2;;;s1d6;d5s7;s2;d9;s3;s4;s8d11;s10d12;s5s9;;;s10;s6d15;s11s16;s12s17;s13s16;s14s17;s18;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s24;/rC:2.6038,-.4989,0;-.8718,2.5089,0;3.4748,.0022,0;-1.742,3.0131,0;.8679,1.5134,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0056,0;-.8675,1.5031,0;-1.7333,1.0015,0;3.4726,1.0054,0;-2.6078,2.5014,0;2.6012,1.5124,0;-2.6034,1.4943,0;0,1.0056,0;3.817,2.5999,0;-4.1554,1.9912,0;-1.7285,.0015,0;;4.224,1.6775,0;-3.5669,2.8083,0;2.814,2.4976,0;-3.5599,1.1789,0;-1.7236,-.9985,0;2.6037,-.9989,0;-.4391,2.7595,0;3.9079,-.2477,0;-1.7441,3.513,0;.8679,2.0134,0;.8677,-.9978,0;3.7146,3.0893,0;4.293,2.7529,0;-4.5284,2.3242,0;-4.5255,1.655,0;-2.2285,-.0009,0;-1.2285,.0039,0;-2.1554,-1.2506,0;

Duplicates CHEMBL5188964

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188964.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188964.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188964.sdf

Formula	C₁₈H₁₃NO₅
MW	323.3
InChIKey	GKOMWDNIMJHCDB-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	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	2.8515
PSA	70.04
MR	85.4328
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.6214
PM7_Total_Energy_ev	-4046.34658
PM7_Electronic_Energy_ev	-28820.3264
PM7_Dipole_Debye	2.35555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.562
PM7_LUMO_Energy_ev	-1.099
PM7_COSMO_Area_square_ang	310.32
PM7_COSMO_Volue_cubic_ang	348.21
PM7_Electron_Affinity_ev	1.099
PM7_Ionization_Energy_ev	8.562
PM7_Energy_Gap_ev	7.463
PM7_Global_Hardness_ev	3.7315
PM7_Global_Softness_ev	0.26798874447273213
PM7_Chemical_Potential_ev	-4.8305
PM7_Electronigativity_ev	4.8305
PM7_Back_Donation_Energy_ev	-0.932875
PM7_Electrophilicity_ev	3.126588536781455
OPENEYE_Name	[5-([1,3]dioxolo[4,5-f]isoquinolin-8-yl)-1,3-benzodioxol-4-yl]methanol
SMILES	c1cc2c(c3c1cnc(c3)c4ccc5c(c4CO)OCO5)OCO2
Canonical_SMILES	OCc1c(ccc2c1OCO2)c1ncc2c(c1)c1OCOc1cc2
InChI	1/C18H13NO5/c20-7-13-11(2-4-16-18(13)24-9-22-16)14-5-12-10(6-19-14)1-3-15-17(12)23-8-21-15/h1-6,20H,7-9H2
InChI_3D	1S/C18H13NO5/c20-7-13-11(2-4-16-18(13)24-9-22-16)14-5-12-10(6-19-14)1-3-15-17(12)23-8-21-15/h1-6,20H,7-9H2
AuxInfo	1/0/N:1,2,3,4,5,6,18,16,17,7,9,8,10,15,11,12,13,14,19,24,20,21,22,23/rA:37nCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:;d1;d2;;;s1d6;d5s7;s2;d9;s3;s4;s8d11;s10d12;s5s9;;;s10;s6d15;s11s16;s12s17;s13s16;s14s17;s18;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s24;/rC:2.6038,-.4989,0;-.8718,2.5089,0;3.4748,.0022,0;-1.742,3.0131,0;.8679,1.5134,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0056,0;-.8675,1.5031,0;-1.7333,1.0015,0;3.4726,1.0054,0;-2.6078,2.5014,0;2.6012,1.5124,0;-2.6034,1.4943,0;0,1.0056,0;3.817,2.5999,0;-4.1554,1.9912,0;-1.7285,.0015,0;;4.224,1.6775,0;-3.5669,2.8083,0;2.814,2.4976,0;-3.5599,1.1789,0;-1.7236,-.9985,0;2.6037,-.9989,0;-.4391,2.7595,0;3.9079,-.2477,0;-1.7441,3.513,0;.8679,2.0134,0;.8677,-.9978,0;3.7146,3.0893,0;4.293,2.7529,0;-4.5284,2.3242,0;-4.5255,1.655,0;-2.2285,-.0009,0;-1.2285,.0039,0;-2.1554,-1.2506,0;
Duplicates	CHEMBL5188964
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188964.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188964.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188964.sdf