CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189988_p0 (2532143)

Formula C₁₉H₂₁NO₂

MW 295.38

InChIKey WOJRULMQFXMWON-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 3.5974

PSA 29.54

MR 92.0975

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.31866

PM7_Total_Energy_ev -3393.87735

PM7_Electronic_Energy_ev -26889.74299

PM7_Dipole_Debye 4.13599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.611

PM7_LUMO_Energy_ev -0.946

PM7_COSMO_Area_square_ang 311.22

PM7_COSMO_Volue_cubic_ang 363.32

PM7_Electron_Affinity_ev 0.946

PM7_Ionization_Energy_ev 8.611

PM7_Energy_Gap_ev 7.665

PM7_Global_Hardness_ev 3.8325

PM7_Global_Softness_ev 0.2609262883235486

PM7_Chemical_Potential_ev -4.7785

PM7_Electronigativity_ev 4.7785

PM7_Back_Donation_Energy_ev -0.958125

PM7_Electrophilicity_ev 2.9790035551206784

OPENEYE_Name 1'-ethylspiro[3~{H}-benzo[h]chromene-2,4'-piperidine]-4-one

SMILES c1ccc2c(c1)ccc3c2OC4(CC3=O)CCN(CC4)CC

Canonical_SMILES CCN1CCC2(CC1)CC(=O)c1c(O2)c2ccccc2cc1

InChI 1/C19H21NO2/c1-2-20-11-9-19(10-12-20)13-17(21)16-8-7-14-5-3-4-6-15(14)18(16)22-19/h3-8H,2,9-13H2,1H3

InChI_3D 1S/C19H21NO2/c1-2-20-11-9-19(10-12-20)13-17(21)16-8-7-14-5-3-4-6-15(14)18(16)22-19/h3-8H,2,9-13H2,1H3

AuxInfo 1/0/N:18,19,1,2,3,4,5,6,13,14,15,16,12,7,8,9,11,10,17,20,21,22/E:(9,10)(11,12)/rA:43nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;s9;s11;;;s13;s14;s12s13s14;;s18;s15s16s19;d11;s10s17;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;2.5,-.866,0;3,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.5,-2.5981,0;1.5,-2.5981,0;3,-3.4641,0;2.5,-4.3301,0;.5,-4.3301,0;2,-5.1962,0;0,-5.1962,0;1.5,-6.0622,0;1.5,-4.3301,0;-.5,-7.7942,0;0,-6.9282,0;.5,-6.0622,0;4,-3.4641,0;1,-3.4641,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.75,-.433,0;3.5,-1.7321,0;2.9698,-4.5011,0;2.4132,-4.8225,0;.0302,-4.1591,0;.5868,-3.8377,0;2.383,-4.8748,0;2.383,-5.5175,0;-.383,-5.5175,0;-.383,-4.8748,0;1.9698,-6.2332,0;1.4132,-6.5546,0;-.067,-8.0442,0;-.933,-7.5442,0;-.75,-8.2272,0;.433,-7.1782,0;-.433,-6.6782,0;

Duplicates CHEMBL5189988_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189988_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189988_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189988_p0.sdf

Formula	C₁₉H₂₁NO₂
MW	295.38
InChIKey	WOJRULMQFXMWON-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	3.5974
PSA	29.54
MR	92.0975
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.31866
PM7_Total_Energy_ev	-3393.87735
PM7_Electronic_Energy_ev	-26889.74299
PM7_Dipole_Debye	4.13599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.611
PM7_LUMO_Energy_ev	-0.946
PM7_COSMO_Area_square_ang	311.22
PM7_COSMO_Volue_cubic_ang	363.32
PM7_Electron_Affinity_ev	0.946
PM7_Ionization_Energy_ev	8.611
PM7_Energy_Gap_ev	7.665
PM7_Global_Hardness_ev	3.8325
PM7_Global_Softness_ev	0.2609262883235486
PM7_Chemical_Potential_ev	-4.7785
PM7_Electronigativity_ev	4.7785
PM7_Back_Donation_Energy_ev	-0.958125
PM7_Electrophilicity_ev	2.9790035551206784
OPENEYE_Name	1'-ethylspiro[3~{H}-benzo[h]chromene-2,4'-piperidine]-4-one
SMILES	c1ccc2c(c1)ccc3c2OC4(CC3=O)CCN(CC4)CC
Canonical_SMILES	CCN1CCC2(CC1)CC(=O)c1c(O2)c2ccccc2cc1
InChI	1/C19H21NO2/c1-2-20-11-9-19(10-12-20)13-17(21)16-8-7-14-5-3-4-6-15(14)18(16)22-19/h3-8H,2,9-13H2,1H3
InChI_3D	1S/C19H21NO2/c1-2-20-11-9-19(10-12-20)13-17(21)16-8-7-14-5-3-4-6-15(14)18(16)22-19/h3-8H,2,9-13H2,1H3
AuxInfo	1/0/N:18,19,1,2,3,4,5,6,13,14,15,16,12,7,8,9,11,10,17,20,21,22/E:(9,10)(11,12)/rA:43nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;s9;s11;;;s13;s14;s12s13s14;;s18;s15s16s19;d11;s10s17;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;2.5,-.866,0;3,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.5,-2.5981,0;1.5,-2.5981,0;3,-3.4641,0;2.5,-4.3301,0;.5,-4.3301,0;2,-5.1962,0;0,-5.1962,0;1.5,-6.0622,0;1.5,-4.3301,0;-.5,-7.7942,0;0,-6.9282,0;.5,-6.0622,0;4,-3.4641,0;1,-3.4641,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.75,-.433,0;3.5,-1.7321,0;2.9698,-4.5011,0;2.4132,-4.8225,0;.0302,-4.1591,0;.5868,-3.8377,0;2.383,-4.8748,0;2.383,-5.5175,0;-.383,-5.5175,0;-.383,-4.8748,0;1.9698,-6.2332,0;1.4132,-6.5546,0;-.067,-8.0442,0;-.933,-7.5442,0;-.75,-8.2272,0;.433,-7.1782,0;-.433,-6.6782,0;
Duplicates	CHEMBL5189988_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189988_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189988_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189988_p0.sdf