CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193718_t1 (2536250)

Formula C₂₀H₂₉NO₂

MW 315.45

InChIKey FPXRFOZKAHBRBE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 3.6532

PSA 46.5

MR 98.329

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.29575

PM7_Total_Energy_ev -3625.69614

PM7_Electronic_Energy_ev -31654.13634

PM7_Dipole_Debye 3.94876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.147

PM7_LUMO_Energy_ev -0.217

PM7_COSMO_Area_square_ang 338

PM7_COSMO_Volue_cubic_ang 415.11

PM7_Electron_Affinity_ev 0.217

PM7_Ionization_Energy_ev 9.147

PM7_Energy_Gap_ev 8.93

PM7_Global_Hardness_ev 4.465

PM7_Global_Softness_ev 0.22396416573348266

PM7_Chemical_Potential_ev -4.682

PM7_Electronigativity_ev 4.682

PM7_Back_Donation_Energy_ev -1.11625

PM7_Electrophilicity_ev 2.454773124300112

OPENEYE_Name (8~{a}~{S},9~{S},9~{a}~{R})-9-isopropyl-3,3,6,6-tetramethyl-2,4,7,8~{a},9,9~{a}-hexahydroacridine-1,8-dione

SMILES C12C(=CC(CC1=O)(C)C)N=C3C(C2C(C)C)C(=O)CC(C3)(C)C

Canonical_SMILES CC([C@@H]1[C@H]2C(=O)CC(CC2=NC2=CC(CC(=O)[C@@H]12)(C)C)(C)C)C

InChI 1/C20H29NO2/c1-11(2)16-17-12(7-19(3,4)9-14(17)22)21-13-8-20(5,6)10-15(23)18(13)16/h7,11,16-18H,8-10H2,1-6H3

InChI_3D 1S/C20H29NO2/c1-11(2)16-17-12(7-19(3,4)9-14(17)22)21-13-8-20(5,6)10-15(23)18(13)16/h7,11,16-18H,8-10H2,1-6H3/t16-,17-,18+/m0/s1

AuxInfo 1/0/N:18,19,14,15,16,17,7,8,9,10,20,3,4,5,6,11,1,2,12,13,21,22,23/E:(1,2)(3,4)(5,6)/rA:52cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;d3;s4;s5;s6;s1s2;s7s9;s8s10;s12;s12;s13;s13;;;s11s18s19;s3d4;d5;d6;s1;s2;s7;s8;s8;s9;s9;s10;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;;5.2154,.0028,0;2.6012,.5067,0;0,-1.0057,0;5.2158,-1.0053,0;-.5952,-2.6514,0;-.985,-.833,0;6.9394,-.7024,0;5.8118,-2.6507,0;.8255,2.6066,0;2.2348,2.4887,0;1.4712,1.843,0;2.6038,-1.5046,0;.8679,1.5079,0;4.3398,1.5094,0;2.1697,-.2484,0;3.9072,-.2466,0;.8677,-2.0033,0;4.663,-1.8903,0;4.0206,-1.8896,0;-.4922,-.0878,0;-.1728,.4692,0;5.3869,.4725,0;5.7078,-.0842,0;2.922,.8902,0;-1.0654,-2.4813,0;-.125,-2.8214,0;-.7653,-3.1216,0;-.8987,-.3406,0;-1.4775,-.7467,0;-1.0713,-1.3255,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.2819,-2.4804,0;5.3417,-2.821,0;5.9821,-3.1208,0;1.2073,2.9294,0;.5027,2.9884,0;.4437,2.2837,0;1.912,2.8705,0;2.5577,2.1069,0;2.6166,2.8115,0;1.0894,1.5201,0;

Duplicates CHEMBL5193718_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193718_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193718_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193718_t1.sdf

Formula	C₂₀H₂₉NO₂
MW	315.45
InChIKey	FPXRFOZKAHBRBE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	3.6532
PSA	46.5
MR	98.329
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.29575
PM7_Total_Energy_ev	-3625.69614
PM7_Electronic_Energy_ev	-31654.13634
PM7_Dipole_Debye	3.94876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.147
PM7_LUMO_Energy_ev	-0.217
PM7_COSMO_Area_square_ang	338
PM7_COSMO_Volue_cubic_ang	415.11
PM7_Electron_Affinity_ev	0.217
PM7_Ionization_Energy_ev	9.147
PM7_Energy_Gap_ev	8.93
PM7_Global_Hardness_ev	4.465
PM7_Global_Softness_ev	0.22396416573348266
PM7_Chemical_Potential_ev	-4.682
PM7_Electronigativity_ev	4.682
PM7_Back_Donation_Energy_ev	-1.11625
PM7_Electrophilicity_ev	2.454773124300112
OPENEYE_Name	(8~{a}~{S},9~{S},9~{a}~{R})-9-isopropyl-3,3,6,6-tetramethyl-2,4,7,8~{a},9,9~{a}-hexahydroacridine-1,8-dione
SMILES	C12C(=CC(CC1=O)(C)C)N=C3C(C2C(C)C)C(=O)CC(C3)(C)C
Canonical_SMILES	CC([C@@H]1[C@H]2C(=O)CC(CC2=NC2=CC(CC(=O)[C@@H]12)(C)C)(C)C)C
InChI	1/C20H29NO2/c1-11(2)16-17-12(7-19(3,4)9-14(17)22)21-13-8-20(5,6)10-15(23)18(13)16/h7,11,16-18H,8-10H2,1-6H3
InChI_3D	1S/C20H29NO2/c1-11(2)16-17-12(7-19(3,4)9-14(17)22)21-13-8-20(5,6)10-15(23)18(13)16/h7,11,16-18H,8-10H2,1-6H3/t16-,17-,18+/m0/s1
AuxInfo	1/0/N:18,19,14,15,16,17,7,8,9,10,20,3,4,5,6,11,1,2,12,13,21,22,23/E:(1,2)(3,4)(5,6)/rA:52cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;d3;s4;s5;s6;s1s2;s7s9;s8s10;s12;s12;s13;s13;;;s11s18s19;s3d4;d5;d6;s1;s2;s7;s8;s8;s9;s9;s10;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;;5.2154,.0028,0;2.6012,.5067,0;0,-1.0057,0;5.2158,-1.0053,0;-.5952,-2.6514,0;-.985,-.833,0;6.9394,-.7024,0;5.8118,-2.6507,0;.8255,2.6066,0;2.2348,2.4887,0;1.4712,1.843,0;2.6038,-1.5046,0;.8679,1.5079,0;4.3398,1.5094,0;2.1697,-.2484,0;3.9072,-.2466,0;.8677,-2.0033,0;4.663,-1.8903,0;4.0206,-1.8896,0;-.4922,-.0878,0;-.1728,.4692,0;5.3869,.4725,0;5.7078,-.0842,0;2.922,.8902,0;-1.0654,-2.4813,0;-.125,-2.8214,0;-.7653,-3.1216,0;-.8987,-.3406,0;-1.4775,-.7467,0;-1.0713,-1.3255,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.2819,-2.4804,0;5.3417,-2.821,0;5.9821,-3.1208,0;1.2073,2.9294,0;.5027,2.9884,0;.4437,2.2837,0;1.912,2.8705,0;2.5577,2.1069,0;2.6166,2.8115,0;1.0894,1.5201,0;
Duplicates	CHEMBL5193718_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193718_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193718_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193718_t1.sdf