CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8912 (4003)

Formula C₁₉H₁₅NO₆

MW 353.33

InChIKey MMPVUYPJIFYAEK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 2.9173

PSA 87.11

MR 92.6875

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.62501

PM7_Total_Energy_ev -4491.45332

PM7_Electronic_Energy_ev -32927.7561

PM7_Dipole_Debye 6.07042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.131

PM7_LUMO_Energy_ev -1.632

PM7_COSMO_Area_square_ang 344.3

PM7_COSMO_Volue_cubic_ang 379.19

PM7_Electron_Affinity_ev 1.632

PM7_Ionization_Energy_ev 9.131

PM7_Energy_Gap_ev 7.499

PM7_Global_Hardness_ev 3.7495

PM7_Global_Softness_ev 0.26670222696359513

PM7_Chemical_Potential_ev -5.3815

PM7_Electronigativity_ev 5.3815

PM7_Back_Donation_Energy_ev -0.937375

PM7_Electrophilicity_ev 3.861920556074143

OPENEYE_Name [1,3]dioxolo[4,5-g]isoquinolin-5-yl-(2-hydroxy-3,4-dimethoxy-phenyl)methanone

SMILES c1cc(c(c(c1C(=O)c2c3cc4c(cc3ccn2)OCO4)O)OC)OC

Canonical_SMILES COc1c(OC)ccc(c1O)C(=O)c1nccc2c1cc1OCOc1c2

InChI 1/C19H15NO6/c1-23-13-4-3-11(18(22)19(13)24-2)17(21)16-12-8-15-14(25-9-26-15)7-10(12)5-6-20-16/h3-8,22H,9H2,1-2H3

InChI_3D 1S/C19H15NO6/c1-23-13-4-3-11(18(22)19(13)24-2)17(21)16-12-8-15-14(25-9-26-15)7-10(12)5-6-20-16/h3-8,22H,9H2,1-2H3

AuxInfo 1/0/N:18,19,1,2,3,6,4,5,17,7,9,8,12,10,11,15,16,13,14,20,21,24,25,26,22,23/rA:41nCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:d1;;;;d3;s3d4;d5s7;s1;s4;s5d10;s2;d9;d12s13;s8;s9s15;;;;s6d15;d16;s10s17;s11s17;s13;s12s18;s14s19;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s18;s19;s19;s19;s24;/rC:-.0004,-4.0032,0;-.8644,-4.5068,0;.8679,.5078,0;2.6012,.5067,0;2.6037,-1.5046,0;;1.7357,0,0;1.7371,-1.0057,0;.0014,-3.0032,0;3.4726,-.0003,0;3.4722,-1.0081,0;-1.7355,-4.0051,0;-.8697,-2.5016,0;-1.7426,-3,0;.8679,-1.5035,0;.8676,-2.5035,0;5.0234,-.5047,0;-2.5954,-5.5087,0;-3.4746,-3.002,0;0,-1.0057,0;1.7334,-3.0038,0;4.4313,.3108,0;4.4307,-1.3199,0;-.8679,-1.5016,0;-2.5995,-4.5087,0;-2.6092,-2.501,0;.4329,-4.2528,0;-.8631,-5.0068,0;.8679,1.0078,0;2.6005,1.0067,0;2.6029,-2.0046,0;-.4337,.2487,0;5.3951,-.1703,0;5.3949,-.8394,0;-2.0954,-5.5066,0;-2.5934,-6.0086,0;-3.0954,-5.5107,0;-3.2241,-3.4347,0;-3.7251,-2.5692,0;-3.9074,-3.2525,0;-1.3004,-1.2508,0;

Duplicates ChEBI8912

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8912.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8912.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8912.sdf

Formula	C₁₉H₁₅NO₆
MW	353.33
InChIKey	MMPVUYPJIFYAEK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	2.9173
PSA	87.11
MR	92.6875
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.62501
PM7_Total_Energy_ev	-4491.45332
PM7_Electronic_Energy_ev	-32927.7561
PM7_Dipole_Debye	6.07042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.131
PM7_LUMO_Energy_ev	-1.632
PM7_COSMO_Area_square_ang	344.3
PM7_COSMO_Volue_cubic_ang	379.19
PM7_Electron_Affinity_ev	1.632
PM7_Ionization_Energy_ev	9.131
PM7_Energy_Gap_ev	7.499
PM7_Global_Hardness_ev	3.7495
PM7_Global_Softness_ev	0.26670222696359513
PM7_Chemical_Potential_ev	-5.3815
PM7_Electronigativity_ev	5.3815
PM7_Back_Donation_Energy_ev	-0.937375
PM7_Electrophilicity_ev	3.861920556074143
OPENEYE_Name	[1,3]dioxolo[4,5-g]isoquinolin-5-yl-(2-hydroxy-3,4-dimethoxy-phenyl)methanone
SMILES	c1cc(c(c(c1C(=O)c2c3cc4c(cc3ccn2)OCO4)O)OC)OC
Canonical_SMILES	COc1c(OC)ccc(c1O)C(=O)c1nccc2c1cc1OCOc1c2
InChI	1/C19H15NO6/c1-23-13-4-3-11(18(22)19(13)24-2)17(21)16-12-8-15-14(25-9-26-15)7-10(12)5-6-20-16/h3-8,22H,9H2,1-2H3
InChI_3D	1S/C19H15NO6/c1-23-13-4-3-11(18(22)19(13)24-2)17(21)16-12-8-15-14(25-9-26-15)7-10(12)5-6-20-16/h3-8,22H,9H2,1-2H3
AuxInfo	1/0/N:18,19,1,2,3,6,4,5,17,7,9,8,12,10,11,15,16,13,14,20,21,24,25,26,22,23/rA:41nCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:d1;;;;d3;s3d4;d5s7;s1;s4;s5d10;s2;d9;d12s13;s8;s9s15;;;;s6d15;d16;s10s17;s11s17;s13;s12s18;s14s19;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s18;s19;s19;s19;s24;/rC:-.0004,-4.0032,0;-.8644,-4.5068,0;.8679,.5078,0;2.6012,.5067,0;2.6037,-1.5046,0;;1.7357,0,0;1.7371,-1.0057,0;.0014,-3.0032,0;3.4726,-.0003,0;3.4722,-1.0081,0;-1.7355,-4.0051,0;-.8697,-2.5016,0;-1.7426,-3,0;.8679,-1.5035,0;.8676,-2.5035,0;5.0234,-.5047,0;-2.5954,-5.5087,0;-3.4746,-3.002,0;0,-1.0057,0;1.7334,-3.0038,0;4.4313,.3108,0;4.4307,-1.3199,0;-.8679,-1.5016,0;-2.5995,-4.5087,0;-2.6092,-2.501,0;.4329,-4.2528,0;-.8631,-5.0068,0;.8679,1.0078,0;2.6005,1.0067,0;2.6029,-2.0046,0;-.4337,.2487,0;5.3951,-.1703,0;5.3949,-.8394,0;-2.0954,-5.5066,0;-2.5934,-6.0086,0;-3.0954,-5.5107,0;-3.2241,-3.4347,0;-3.7251,-2.5692,0;-3.9074,-3.2525,0;-1.3004,-1.2508,0;
Duplicates	ChEBI8912
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8912.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8912.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8912.sdf