CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191966 (2534322)

Formula C₁₉H₁₅NO₅

MW 337.33

InChIKey YQPQSQDGOWVKEP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 3.2916

PSA 59.04

MR 89.814

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.05972

PM7_Total_Energy_ev -4196.12251

PM7_Electronic_Energy_ev -31275.55207

PM7_Dipole_Debye 3.73034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.435

PM7_LUMO_Energy_ev -0.998

PM7_COSMO_Area_square_ang 327.23

PM7_COSMO_Volue_cubic_ang 369.61

PM7_Electron_Affinity_ev 0.998

PM7_Ionization_Energy_ev 8.435

PM7_Energy_Gap_ev 7.437

PM7_Global_Hardness_ev 3.7185

PM7_Global_Softness_ev 0.26892564205997044

PM7_Chemical_Potential_ev -4.7165

PM7_Electronigativity_ev 4.7165

PM7_Back_Donation_Energy_ev -0.929625

PM7_Electrophilicity_ev 2.9911755075971493

OPENEYE_Name 5-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline

SMILES c1cnc(c2c1cc3c(c2)OCO3)Cc4cc5c(cc4OC)OCO5

Canonical_SMILES COc1cc2OCOc2cc1Cc1nccc2c1cc1OCOc1c2

InChI 1/C19H15NO5/c1-21-15-8-19-17(23-10-25-19)6-12(15)4-14-13-7-18-16(22-9-24-18)5-11(13)2-3-20-14/h2-3,5-8H,4,9-10H2,1H3

InChI_3D 1S/C19H15NO5/c1-21-15-8-19-17(23-10-25-19)6-12(15)4-14-13-7-18-16(22-9-24-18)5-11(13)2-3-20-14/h2-3,5-8H,4,9-10H2,1H3

AuxInfo 1/0/N:18,1,6,19,2,4,3,5,16,17,7,9,8,15,14,10,12,11,13,20,25,21,23,22,24/rA:40nCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:;;;;d1;s1d2;d3s7;d4;s2;s3d10;s4;s5d12;d5s9;s8;;;;s9s15;s6d15;s10s16;s11s16;s12s17;s13s17;s14s18;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;/rC:.8679,.5078,0;2.6012,.5067,0;2.6037,-1.5046,0;1.7395,-4.0041,0;-.0058,-5.0042,0;;1.7357,0,0;1.7371,-1.0057,0;.8673,-3.5035,0;3.4726,-.0003,0;3.4722,-1.0081,0;1.7304,-5.0097,0;.8566,-5.5104,0;-.0054,-4.0036,0;.8679,-1.5035,0;5.0234,-.5047,0;2.064,-6.6048,0;-1.7375,-4.0004,0;.8676,-2.5035,0;0,-1.0057,0;4.4313,.3108,0;4.4307,-1.3199,0;2.4764,-5.6861,0;1.0627,-6.4962,0;-.8705,-3.502,0;.8679,1.0078,0;2.6005,1.0067,0;2.6029,-2.0046,0;2.1733,-3.7555,0;-.4398,-5.2526,0;-.4337,.2487,0;5.3951,-.1703,0;5.3949,-.8394,0;2.539,-6.7608,0;1.9585,-7.0935,0;-1.4883,-4.4339,0;-1.9867,-3.5669,0;-2.1709,-4.2496,0;.3676,-2.5033,0;1.3676,-2.5037,0;

Duplicates CHEMBL5191966

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191966.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191966.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191966.sdf

Formula	C₁₉H₁₅NO₅
MW	337.33
InChIKey	YQPQSQDGOWVKEP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	3.2916
PSA	59.04
MR	89.814
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.05972
PM7_Total_Energy_ev	-4196.12251
PM7_Electronic_Energy_ev	-31275.55207
PM7_Dipole_Debye	3.73034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.435
PM7_LUMO_Energy_ev	-0.998
PM7_COSMO_Area_square_ang	327.23
PM7_COSMO_Volue_cubic_ang	369.61
PM7_Electron_Affinity_ev	0.998
PM7_Ionization_Energy_ev	8.435
PM7_Energy_Gap_ev	7.437
PM7_Global_Hardness_ev	3.7185
PM7_Global_Softness_ev	0.26892564205997044
PM7_Chemical_Potential_ev	-4.7165
PM7_Electronigativity_ev	4.7165
PM7_Back_Donation_Energy_ev	-0.929625
PM7_Electrophilicity_ev	2.9911755075971493
OPENEYE_Name	5-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline
SMILES	c1cnc(c2c1cc3c(c2)OCO3)Cc4cc5c(cc4OC)OCO5
Canonical_SMILES	COc1cc2OCOc2cc1Cc1nccc2c1cc1OCOc1c2
InChI	1/C19H15NO5/c1-21-15-8-19-17(23-10-25-19)6-12(15)4-14-13-7-18-16(22-9-24-18)5-11(13)2-3-20-14/h2-3,5-8H,4,9-10H2,1H3
InChI_3D	1S/C19H15NO5/c1-21-15-8-19-17(23-10-25-19)6-12(15)4-14-13-7-18-16(22-9-24-18)5-11(13)2-3-20-14/h2-3,5-8H,4,9-10H2,1H3
AuxInfo	1/0/N:18,1,6,19,2,4,3,5,16,17,7,9,8,15,14,10,12,11,13,20,25,21,23,22,24/rA:40nCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:;;;;d1;s1d2;d3s7;d4;s2;s3d10;s4;s5d12;d5s9;s8;;;;s9s15;s6d15;s10s16;s11s16;s12s17;s13s17;s14s18;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;/rC:.8679,.5078,0;2.6012,.5067,0;2.6037,-1.5046,0;1.7395,-4.0041,0;-.0058,-5.0042,0;;1.7357,0,0;1.7371,-1.0057,0;.8673,-3.5035,0;3.4726,-.0003,0;3.4722,-1.0081,0;1.7304,-5.0097,0;.8566,-5.5104,0;-.0054,-4.0036,0;.8679,-1.5035,0;5.0234,-.5047,0;2.064,-6.6048,0;-1.7375,-4.0004,0;.8676,-2.5035,0;0,-1.0057,0;4.4313,.3108,0;4.4307,-1.3199,0;2.4764,-5.6861,0;1.0627,-6.4962,0;-.8705,-3.502,0;.8679,1.0078,0;2.6005,1.0067,0;2.6029,-2.0046,0;2.1733,-3.7555,0;-.4398,-5.2526,0;-.4337,.2487,0;5.3951,-.1703,0;5.3949,-.8394,0;2.539,-6.7608,0;1.9585,-7.0935,0;-1.4883,-4.4339,0;-1.9867,-3.5669,0;-2.1709,-4.2496,0;.3676,-2.5033,0;1.3676,-2.5037,0;
Duplicates	CHEMBL5191966
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191966.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191966.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191966.sdf