CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197519 (2540394)

Formula C₂₁H₂₁NO₃

MW 335.4

InChIKey HTRQDRGRCKHRJK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 4.234

PSA 48.42

MR 96.9935

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.02895

PM7_Total_Energy_ev -3933.60412

PM7_Electronic_Energy_ev -30198.792

PM7_Dipole_Debye 4.33538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -0.956

PM7_COSMO_Area_square_ang 363.64

PM7_COSMO_Volue_cubic_ang 409.92

PM7_Electron_Affinity_ev 0.956

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 7.965

PM7_Global_Hardness_ev 3.9825

PM7_Global_Softness_ev 0.25109855618330196

PM7_Chemical_Potential_ev -4.9385

PM7_Electronigativity_ev 4.9385

PM7_Back_Donation_Energy_ev -0.995625

PM7_Electrophilicity_ev 3.061994005021971

OPENEYE_Name (2~{E})-5-(cyclopentoxy)-6-methoxy-2-(3-pyridylmethylene)indan-1-one

SMILES c1cc(cnc1)C=C2C(=O)c3cc(c(cc3C2)OC4CCCC4)OC

Canonical_SMILES COc1cc2c(cc1OC1CCCC1)C/C(=Cc1cccnc1)/C2=O

InChI 1/C21H21NO3/c1-24-19-12-18-15(11-20(19)25-17-6-2-3-7-17)10-16(21(18)23)9-14-5-4-8-22-13-14/h4-5,8-9,11-13,17H,2-3,6-7,10H2,1H3

InChI_3D 1S/C21H21NO3/c1-24-19-12-18-15(11-20(19)25-17-6-2-3-7-17)10-16(21(18)23)9-14-5-4-8-22-13-14/h4-5,8-9,11-13,17H,2-3,6-7,10H2,1H3/b16-9+

AuxInfo 1/0/N:21,16,17,1,2,18,19,5,14,15,4,3,6,8,9,13,20,7,10,11,12,22,23,25,24/E:(2,3)(6,7)/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d3;s2d6;d4s7;s3;s4d10;s7;s12;s8w13;s9s13;;s16;s16;s17;s18s19;;d5s6;d12;s11s20;s10s21;s1;s2;s3;s4;s5;s6;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;/rC:-.8675,.4975,0;;3.3768,-3.799,0;1.3652,-3.796,0;-.8675,1.5027,0;.8675,1.5027,0;2.8815,-2.9303,0;.8675,.4975,0;1.8744,-2.9287,0;2.8776,-4.6662,0;1.8718,-4.6647,0;3.1942,-1.9729,0;2.3803,-1.3797,0;2.3818,-.3797,0;1.5648,-1.9705,0;1.443,-8.4477,0;2.4227,-8.6562,0;1.3363,-7.452,0;2.9234,-7.7854,0;2.2501,-7.0458,0;4.3775,-5.5324,0;0,2.0104,0;4.1458,-1.6654,0;1.373,-5.5315,0;3.3775,-5.5323,0;-1.3001,.2469,0;0,-.5,0;3.8768,-3.8,0;.8652,-3.7952,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8151,-.1303,0;1.1077,-2.1731,0;1.3155,-1.5371,0;1.391,-8.9449,0;.943,-8.4483,0;2.8796,-8.8591,0;2.2683,-9.1317,0;.8473,-7.5565,0;1.1816,-6.9765,0;3.2565,-7.4125,0;3.3288,-8.0781,0;2.6536,-6.7505,0;4.3775,-5.0324,0;4.3774,-6.0324,0;4.8775,-5.5325,0;

Duplicates CHEMBL5197519

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197519.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197519.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197519.sdf

Formula	C₂₁H₂₁NO₃
MW	335.4
InChIKey	HTRQDRGRCKHRJK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	4.234
PSA	48.42
MR	96.9935
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.02895
PM7_Total_Energy_ev	-3933.60412
PM7_Electronic_Energy_ev	-30198.792
PM7_Dipole_Debye	4.33538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-0.956
PM7_COSMO_Area_square_ang	363.64
PM7_COSMO_Volue_cubic_ang	409.92
PM7_Electron_Affinity_ev	0.956
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	7.965
PM7_Global_Hardness_ev	3.9825
PM7_Global_Softness_ev	0.25109855618330196
PM7_Chemical_Potential_ev	-4.9385
PM7_Electronigativity_ev	4.9385
PM7_Back_Donation_Energy_ev	-0.995625
PM7_Electrophilicity_ev	3.061994005021971
OPENEYE_Name	(2~{E})-5-(cyclopentoxy)-6-methoxy-2-(3-pyridylmethylene)indan-1-one
SMILES	c1cc(cnc1)C=C2C(=O)c3cc(c(cc3C2)OC4CCCC4)OC
Canonical_SMILES	COc1cc2c(cc1OC1CCCC1)C/C(=Cc1cccnc1)/C2=O
InChI	1/C21H21NO3/c1-24-19-12-18-15(11-20(19)25-17-6-2-3-7-17)10-16(21(18)23)9-14-5-4-8-22-13-14/h4-5,8-9,11-13,17H,2-3,6-7,10H2,1H3
InChI_3D	1S/C21H21NO3/c1-24-19-12-18-15(11-20(19)25-17-6-2-3-7-17)10-16(21(18)23)9-14-5-4-8-22-13-14/h4-5,8-9,11-13,17H,2-3,6-7,10H2,1H3/b16-9+
AuxInfo	1/0/N:21,16,17,1,2,18,19,5,14,15,4,3,6,8,9,13,20,7,10,11,12,22,23,25,24/E:(2,3)(6,7)/rA:46nCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d3;s2d6;d4s7;s3;s4d10;s7;s12;s8w13;s9s13;;s16;s16;s17;s18s19;;d5s6;d12;s11s20;s10s21;s1;s2;s3;s4;s5;s6;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;/rC:-.8675,.4975,0;;3.3768,-3.799,0;1.3652,-3.796,0;-.8675,1.5027,0;.8675,1.5027,0;2.8815,-2.9303,0;.8675,.4975,0;1.8744,-2.9287,0;2.8776,-4.6662,0;1.8718,-4.6647,0;3.1942,-1.9729,0;2.3803,-1.3797,0;2.3818,-.3797,0;1.5648,-1.9705,0;1.443,-8.4477,0;2.4227,-8.6562,0;1.3363,-7.452,0;2.9234,-7.7854,0;2.2501,-7.0458,0;4.3775,-5.5324,0;0,2.0104,0;4.1458,-1.6654,0;1.373,-5.5315,0;3.3775,-5.5323,0;-1.3001,.2469,0;0,-.5,0;3.8768,-3.8,0;.8652,-3.7952,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8151,-.1303,0;1.1077,-2.1731,0;1.3155,-1.5371,0;1.391,-8.9449,0;.943,-8.4483,0;2.8796,-8.8591,0;2.2683,-9.1317,0;.8473,-7.5565,0;1.1816,-6.9765,0;3.2565,-7.4125,0;3.3288,-8.0781,0;2.6536,-6.7505,0;4.3775,-5.0324,0;4.3774,-6.0324,0;4.8775,-5.5325,0;
Duplicates	CHEMBL5197519
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197519.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197519.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197519.sdf