CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105498_s0 (5704)

Formula C₁₈H₂₅NO₃

MW 303.4

InChIKey WFFMKAZBIVFQKR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

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 2.26

logP 2.9433

PSA 49.77

MR 90.1118

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.33613

PM7_Total_Energy_ev -3621.5004

PM7_Electronic_Energy_ev -29683.00233

PM7_Dipole_Debye 2.70549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.9

PM7_LUMO_Energy_ev -0.01

PM7_COSMO_Area_square_ang 323.99

PM7_COSMO_Volue_cubic_ang 388.69

PM7_Electron_Affinity_ev 0.01

PM7_Ionization_Energy_ev 8.9

PM7_Energy_Gap_ev 8.89

PM7_Global_Hardness_ev 4.445

PM7_Global_Softness_ev 0.2249718785151856

PM7_Chemical_Potential_ev -4.455

PM7_Electronigativity_ev 4.455

PM7_Back_Donation_Energy_ev -1.11125

PM7_Electrophilicity_ev 2.2325112485939256

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

SMILES c1cc2c(cc1C(C)C)C(C(C(O2)(C)C)O)N3C(=O)CCC3

Canonical_SMILES O=C1CCCN1[C@H]1c2cc(ccc2OC([C@H]1O)(C)C)C(C)C

InChI 1/C18H25NO3/c1-11(2)12-7-8-14-13(10-12)16(17(21)18(3,4)22-14)19-9-5-6-15(19)20/h7-8,10-11,16-17,21H,5-6,9H2,1-4H3

InChI_3D 1S/C18H25NO3/c1-11(2)12-7-8-14-13(10-12)16(17(21)18(3,4)22-14)19-9-5-6-15(19)20/h7-8,10-11,16-17,21H,5-6,9H2,1-4H3/t16-,17-/m0/s1

AuxInfo 1/0/N:16,17,14,15,9,8,1,2,10,3,18,5,4,6,7,11,12,13,19,20,22,21/E:(1,2)(3,4)/rA:47cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;s8;s9;s4;s11;s12;s13;s13;;;s5s16s17;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;s17;s18;s22;/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;-2.7395,6.6222,0;-3.0746,4.6505,0;-2.9071,5.6364,0;.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;-2.2466,6.5384,0;-3.2324,6.706,0;-2.6557,7.1151,0;-3.5676,4.7343,0;-2.5817,4.5667,0;-3.1584,4.1576,0;-3.4,5.7201,0;3.0082,1.7473,0;

Duplicates CHEMBL105498_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105498_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105498_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105498_s0.sdf

Formula	C₁₈H₂₅NO₃
MW	303.4
InChIKey	WFFMKAZBIVFQKR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
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	2.26
logP	2.9433
PSA	49.77
MR	90.1118
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.33613
PM7_Total_Energy_ev	-3621.5004
PM7_Electronic_Energy_ev	-29683.00233
PM7_Dipole_Debye	2.70549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.9
PM7_LUMO_Energy_ev	-0.01
PM7_COSMO_Area_square_ang	323.99
PM7_COSMO_Volue_cubic_ang	388.69
PM7_Electron_Affinity_ev	0.01
PM7_Ionization_Energy_ev	8.9
PM7_Energy_Gap_ev	8.89
PM7_Global_Hardness_ev	4.445
PM7_Global_Softness_ev	0.2249718785151856
PM7_Chemical_Potential_ev	-4.455
PM7_Electronigativity_ev	4.455
PM7_Back_Donation_Energy_ev	-1.11125
PM7_Electrophilicity_ev	2.2325112485939256
OPENEYE_Name	1-[(3~{S},4~{S})-3-hydroxy-6-isopropyl-2,2-dimethyl-chroman-4-yl]pyrrolidin-2-one
SMILES	c1cc2c(cc1C(C)C)C(C(C(O2)(C)C)O)N3C(=O)CCC3
Canonical_SMILES	O=C1CCCN1[C@H]1c2cc(ccc2OC([C@H]1O)(C)C)C(C)C
InChI	1/C18H25NO3/c1-11(2)12-7-8-14-13(10-12)16(17(21)18(3,4)22-14)19-9-5-6-15(19)20/h7-8,10-11,16-17,21H,5-6,9H2,1-4H3
InChI_3D	1S/C18H25NO3/c1-11(2)12-7-8-14-13(10-12)16(17(21)18(3,4)22-14)19-9-5-6-15(19)20/h7-8,10-11,16-17,21H,5-6,9H2,1-4H3/t16-,17-/m0/s1
AuxInfo	1/0/N:16,17,14,15,9,8,1,2,10,3,18,5,4,6,7,11,12,13,19,20,22,21/E:(1,2)(3,4)/rA:47cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;s8;s9;s4;s11;s12;s13;s13;;;s5s16s17;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;s17;s18;s22;/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;-2.7395,6.6222,0;-3.0746,4.6505,0;-2.9071,5.6364,0;.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;-2.2466,6.5384,0;-3.2324,6.706,0;-2.6557,7.1151,0;-3.5676,4.7343,0;-2.5817,4.5667,0;-3.1584,4.1576,0;-3.4,5.7201,0;3.0082,1.7473,0;
Duplicates	CHEMBL105498_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105498_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105498_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105498_s0.sdf