CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103943_s0 (4065)

Formula C₁₇H₂₃NO₃

MW 289.37

InChIKey YJZGKRDGALOTPO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 2.3823

PSA 49.77

MR 85.3048

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.04863

PM7_Total_Energy_ev -3471.55365

PM7_Electronic_Energy_ev -27476.43593

PM7_Dipole_Debye 2.83037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.907

PM7_LUMO_Energy_ev -0.03

PM7_COSMO_Area_square_ang 309.12

PM7_COSMO_Volue_cubic_ang 367.1

PM7_Electron_Affinity_ev 0.03

PM7_Ionization_Energy_ev 8.907

PM7_Energy_Gap_ev 8.877

PM7_Global_Hardness_ev 4.4385

PM7_Global_Softness_ev 0.22530134054297624

PM7_Chemical_Potential_ev -4.4685

PM7_Electronigativity_ev 4.4685

PM7_Back_Donation_Energy_ev -1.109625

PM7_Electrophilicity_ev 2.2493513856032443

OPENEYE_Name 1-[(3~{S},4~{S})-6-ethyl-3-hydroxy-2,2-dimethyl-chroman-4-yl]pyrrolidin-2-one

SMILES c1cc2c(cc1CC)C(C(C(O2)(C)C)O)N3C(=O)CCC3

Canonical_SMILES CCc1ccc2c(c1)[C@H](N1CCCC1=O)[C@@H](C(O2)(C)C)O

InChI 1/C17H23NO3/c1-4-11-7-8-13-12(10-11)15(16(20)17(2,3)21-13)18-9-5-6-14(18)19/h7-8,10,15-16,20H,4-6,9H2,1-3H3

InChI_3D 1S/C17H23NO3/c1-4-11-7-8-13-12(10-11)15(16(20)17(2,3)21-13)18-9-5-6-14(18)19/h7-8,10,15-16,20H,4-6,9H2,1-3H3/t15-,16-/m0/s1

AuxInfo 1/0/N:16,14,15,17,9,8,1,2,10,3,5,4,6,7,11,12,13,18,19,21,20/E:(2,3)/rA:44cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;s8;s9;s4;s11;s12;s13;s13;;s5s16;s7s10s11;d7;s6s13;s12;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s21;/rC:-.539,6.1165,0;.4533,5.9525,0;-.8324,4.4055,0;.1525,4.2326,0;-1.1818,5.3431,0;.7972,5.0061,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.4981,3.2926,0;1.4892,3.1185,0;2.1339,3.8921,0;3.6476,4.7702,0;2.7788,3.1278,0;-3.1535,5.6782,0;-2.1677,5.5107,0;.5008,1.5426,0;-1.2577,1.2604,0;1.7875,4.8399,0;3.007,2.2473,0;-.7136,6.5851,0;.7728,6.3372,0;-1.1522,4.0211,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;.0059,3.2046,0;1.319,2.6484,0;3.3968,5.2027,0;3.8985,4.3377,0;4.0801,5.0211,0;2.3966,2.8054,0;3.1609,3.4503,0;3.1012,2.7457,0;-3.0697,6.1712,0;-3.2373,5.1853,0;-3.6465,5.762,0;-2.0839,6.0036,0;-2.2515,5.0177,0;3.0082,1.7473,0;

Duplicates CHEMBL103943_s0;CHEMBL105207

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103943_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103943_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103943_s0.sdf

Formula	C₁₇H₂₃NO₃
MW	289.37
InChIKey	YJZGKRDGALOTPO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	2.3823
PSA	49.77
MR	85.3048
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.04863
PM7_Total_Energy_ev	-3471.55365
PM7_Electronic_Energy_ev	-27476.43593
PM7_Dipole_Debye	2.83037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.907
PM7_LUMO_Energy_ev	-0.03
PM7_COSMO_Area_square_ang	309.12
PM7_COSMO_Volue_cubic_ang	367.1
PM7_Electron_Affinity_ev	0.03
PM7_Ionization_Energy_ev	8.907
PM7_Energy_Gap_ev	8.877
PM7_Global_Hardness_ev	4.4385
PM7_Global_Softness_ev	0.22530134054297624
PM7_Chemical_Potential_ev	-4.4685
PM7_Electronigativity_ev	4.4685
PM7_Back_Donation_Energy_ev	-1.109625
PM7_Electrophilicity_ev	2.2493513856032443
OPENEYE_Name	1-[(3~{S},4~{S})-6-ethyl-3-hydroxy-2,2-dimethyl-chroman-4-yl]pyrrolidin-2-one
SMILES	c1cc2c(cc1CC)C(C(C(O2)(C)C)O)N3C(=O)CCC3
Canonical_SMILES	CCc1ccc2c(c1)[C@H](N1CCCC1=O)[C@@H](C(O2)(C)C)O
InChI	1/C17H23NO3/c1-4-11-7-8-13-12(10-11)15(16(20)17(2,3)21-13)18-9-5-6-14(18)19/h7-8,10,15-16,20H,4-6,9H2,1-3H3
InChI_3D	1S/C17H23NO3/c1-4-11-7-8-13-12(10-11)15(16(20)17(2,3)21-13)18-9-5-6-14(18)19/h7-8,10,15-16,20H,4-6,9H2,1-3H3/t15-,16-/m0/s1
AuxInfo	1/0/N:16,14,15,17,9,8,1,2,10,3,5,4,6,7,11,12,13,18,19,21,20/E:(2,3)/rA:44cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;s8;s9;s4;s11;s12;s13;s13;;s5s16;s7s10s11;d7;s6s13;s12;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s21;/rC:-.539,6.1165,0;.4533,5.9525,0;-.8324,4.4055,0;.1525,4.2326,0;-1.1818,5.3431,0;.7972,5.0061,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.4981,3.2926,0;1.4892,3.1185,0;2.1339,3.8921,0;3.6476,4.7702,0;2.7788,3.1278,0;-3.1535,5.6782,0;-2.1677,5.5107,0;.5008,1.5426,0;-1.2577,1.2604,0;1.7875,4.8399,0;3.007,2.2473,0;-.7136,6.5851,0;.7728,6.3372,0;-1.1522,4.0211,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;.0059,3.2046,0;1.319,2.6484,0;3.3968,5.2027,0;3.8985,4.3377,0;4.0801,5.0211,0;2.3966,2.8054,0;3.1609,3.4503,0;3.1012,2.7457,0;-3.0697,6.1712,0;-3.2373,5.1853,0;-3.6465,5.762,0;-2.0839,6.0036,0;-2.2515,5.0177,0;3.0082,1.7473,0;
Duplicates	CHEMBL103943_s0;CHEMBL105207
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103943_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103943_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103943_s0.sdf