CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199677 (2542666)

Formula C₁₈H₁₉NO₃

MW 297.35

InChIKey GWGGQVMOOZYRGD-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 3.144

PSA 38.77

MR 89.2945

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.10935

PM7_Total_Energy_ev -3537.91102

PM7_Electronic_Energy_ev -25254.69002

PM7_Dipole_Debye 5.90232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.312

PM7_LUMO_Energy_ev -0.259

PM7_COSMO_Area_square_ang 325.21

PM7_COSMO_Volue_cubic_ang 359.02

PM7_Electron_Affinity_ev 0.259

PM7_Ionization_Energy_ev 8.312

PM7_Energy_Gap_ev 8.053

PM7_Global_Hardness_ev 4.0265

PM7_Global_Softness_ev 0.2483546504408295

PM7_Chemical_Potential_ev -4.2855

PM7_Electronigativity_ev 4.2855

PM7_Back_Donation_Energy_ev -1.006625

PM7_Electrophilicity_ev 2.2805799391531107

OPENEYE_Name 4-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)benzaldehyde

SMILES c1cc(ccc1C=O)N2Cc3cc(c(cc3CC2)OC)OC

Canonical_SMILES COc1cc2CN(CCc2cc1OC)c1ccc(cc1)C=O

InChI 1/C18H19NO3/c1-21-17-9-14-7-8-19(11-15(14)10-18(17)22-2)16-5-3-13(12-20)4-6-16/h3-6,9-10,12H,7-8,11H2,1-2H3

InChI_3D 1S/C18H19NO3/c1-21-17-9-14-7-8-19(11-15(14)10-18(17)22-2)16-5-3-13(12-20)4-6-16/h3-6,9-10,12H,7-8,11H2,1-2H3

AuxInfo 1/0/N:17,18,1,2,3,4,14,16,5,6,15,13,7,8,9,10,11,12,19,20,21,22/E:(3,4)(5,6)/rA:41cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;s7;s8;s9;s14;;;s10s15s16;d13;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:6.0974,1.4926,0;5.238,2.9998,0;5.2242,.9947,0;4.3648,2.5019,0;.8707,-.4993,0;.8707,1.5185,0;6.0999,2.4927,0;1.7371,0,0;1.7414,1.0089,0;4.3535,1.4968,0;;0,1.0089,0;6.9686,2.988,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-.8638,-1.5013,0;-.8705,2.5063,0;3.4848,1.0014,0;7.8319,2.4834,0;-.8653,-.5013,0;-.8675,1.5063,0;6.5295,1.241,0;5.2414,3.4998,0;5.2231,.4947,0;3.9338,2.7554,0;.8712,-.9993,0;.8707,2.0185,0;6.9712,3.488,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;

Duplicates CHEMBL5199677

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199677.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199677.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199677.sdf

Formula	C₁₈H₁₉NO₃
MW	297.35
InChIKey	GWGGQVMOOZYRGD-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	3.144
PSA	38.77
MR	89.2945
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.10935
PM7_Total_Energy_ev	-3537.91102
PM7_Electronic_Energy_ev	-25254.69002
PM7_Dipole_Debye	5.90232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.312
PM7_LUMO_Energy_ev	-0.259
PM7_COSMO_Area_square_ang	325.21
PM7_COSMO_Volue_cubic_ang	359.02
PM7_Electron_Affinity_ev	0.259
PM7_Ionization_Energy_ev	8.312
PM7_Energy_Gap_ev	8.053
PM7_Global_Hardness_ev	4.0265
PM7_Global_Softness_ev	0.2483546504408295
PM7_Chemical_Potential_ev	-4.2855
PM7_Electronigativity_ev	4.2855
PM7_Back_Donation_Energy_ev	-1.006625
PM7_Electrophilicity_ev	2.2805799391531107
OPENEYE_Name	4-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)benzaldehyde
SMILES	c1cc(ccc1C=O)N2Cc3cc(c(cc3CC2)OC)OC
Canonical_SMILES	COc1cc2CN(CCc2cc1OC)c1ccc(cc1)C=O
InChI	1/C18H19NO3/c1-21-17-9-14-7-8-19(11-15(14)10-18(17)22-2)16-5-3-13(12-20)4-6-16/h3-6,9-10,12H,7-8,11H2,1-2H3
InChI_3D	1S/C18H19NO3/c1-21-17-9-14-7-8-19(11-15(14)10-18(17)22-2)16-5-3-13(12-20)4-6-16/h3-6,9-10,12H,7-8,11H2,1-2H3
AuxInfo	1/0/N:17,18,1,2,3,4,14,16,5,6,15,13,7,8,9,10,11,12,19,20,21,22/E:(3,4)(5,6)/rA:41cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;s7;s8;s9;s14;;;s10s15s16;d13;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:6.0974,1.4926,0;5.238,2.9998,0;5.2242,.9947,0;4.3648,2.5019,0;.8707,-.4993,0;.8707,1.5185,0;6.0999,2.4927,0;1.7371,0,0;1.7414,1.0089,0;4.3535,1.4968,0;;0,1.0089,0;6.9686,2.988,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-.8638,-1.5013,0;-.8705,2.5063,0;3.4848,1.0014,0;7.8319,2.4834,0;-.8653,-.5013,0;-.8675,1.5063,0;6.5295,1.241,0;5.2414,3.4998,0;5.2231,.4947,0;3.9338,2.7554,0;.8712,-.9993,0;.8707,2.0185,0;6.9712,3.488,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;
Duplicates	CHEMBL5199677
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199677.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199677.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199677.sdf