CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194632 (2537260)

Formula C₂₉H₂₇N₃O₄

MW 481.55

InChIKey WLFJDKIXEIPHMV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 3.7181

PSA 79.81

MR 137.58

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.55627

PM7_Total_Energy_ev -5664.63422

PM7_Electronic_Energy_ev -51471.62717

PM7_Dipole_Debye 8.31505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.24

PM7_LUMO_Energy_ev -1.121

PM7_COSMO_Area_square_ang 491.59

PM7_COSMO_Volue_cubic_ang 578.08

PM7_Electron_Affinity_ev 1.121

PM7_Ionization_Energy_ev 9.24

PM7_Energy_Gap_ev 8.119

PM7_Global_Hardness_ev 4.0595

PM7_Global_Softness_ev 0.2463357556349304

PM7_Chemical_Potential_ev -5.1805

PM7_Electronigativity_ev 5.1805

PM7_Back_Donation_Energy_ev -1.014875

PM7_Electrophilicity_ev 3.3055278051484174

OPENEYE_Name ~{N},~{N}-dimethyl-6-[4-[1-[(1~{R})-3-oxospiro[isobenzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]pyridine-3-carboxamide

SMILES c1ccc2c(c1)C(=O)OC23CCN(C3)C(=O)C4(CC4)c5ccc(cc5)c6ccc(cn6)C(=O)N(C)C

Canonical_SMILES CN(C(=O)c1ccc(nc1)c1ccc(cc1)C1(CC1)C(=O)N1CC[C@@]2(C1)OC(=O)c1c2cccc1)C

InChI 1/C29H27N3O4/c1-31(2)25(33)20-9-12-24(30-17-20)19-7-10-21(11-8-19)28(13-14-28)27(35)32-16-15-29(18-32)23-6-4-3-5-22(23)26(34)36-29/h3-12,17H,13-16,18H2,1-2H3

InChI_3D 1S/C29H27N3O4/c1-31(2)25(33)20-9-12-24(30-17-20)19-7-10-21(11-8-19)28(13-14-28)27(35)32-16-15-29(18-32)23-6-4-3-5-22(23)26(34)36-29/h3-12,17H,13-16,18H2,1-2H3/t29-/m0/s1

AuxInfo 1/0/N:28,29,1,2,5,7,3,4,6,8,9,10,21,22,23,24,11,25,12,14,15,13,16,17,19,18,20,26,27,30,32,31,34,33,35,36/E:(1,2)(7,8)(10,11)(13,14)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s2;d3;s4;d6;;s3d4;d5;s6d11;s8d9;d7s13;s10s12;s13;s14;;;s21;;s23;;s15s20s21s22;s16s23s25;;;s11d17;s20s24s25;s19s28s29;d18;d19;d20;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s28;s28;s29;s29;s29;/rC:-11.5137,3.4848,0;-10.7959,4.1811,0;-2.5981,1.4951,0;-1.735,3.0002,0;-11.2697,2.5151,0;;-9.8341,3.9076,0;-3.4701,1.9951,0;-2.6071,3.5002,0;-.8675,.4975,0;.8675,1.5027,0;-1.735,2.0001,0;-10.3078,2.2416,0;.8675,.4975,0;-3.479,3.0002,0;-9.59,2.9379,0;-.8675,1.5027,0;-9.8674,1.3438,0;1.7328,-.0038,0;-6.119,2.5276,0;-4.6579,4.8134,0;-5.6423,4.6372,0;-8.5345,3.4555,0;-7.5446,3.5969,0;-7.822,2.0028,0;-4.9971,3.8707,0;-8.706,2.4703,0;2.601,1.495,0;3.4648,-.0063,0;0,2.0104,0;-7.1042,2.6991,0;2.5995,.495,0;-10.3349,.4598,0;1.7313,-1.0038,0;-5.7749,1.5887,0;-8.8775,1.4852,0;-11.9947,3.6216,0;-10.918,4.666,0;-2.5959,.9951,0;-1.3024,3.2508,0;-11.6285,2.167,0;0,-.5,0;-9.4752,4.2557,0;-3.9016,1.7425,0;-2.6071,4.0002,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.6594,5.3134,0;-4.1652,4.7282,0;-6.0748,4.3864,0;-5.8143,5.1067,0;-8.5531,3.9552,0;-9.0334,3.4893,0;-7.0751,3.769,0;-7.6666,4.0818,0;-8.1007,1.5877,0;-7.4383,1.6823,0;3.101,1.4943,0;2.101,1.4957,0;2.6017,1.995,0;3.7155,.4264,0;3.2142,-.4389,0;3.8975,-.2569,0;

Duplicates CHEMBL5194632

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194632.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194632.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194632.sdf

Formula	C₂₉H₂₇N₃O₄
MW	481.55
InChIKey	WLFJDKIXEIPHMV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	3.7181
PSA	79.81
MR	137.58
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.55627
PM7_Total_Energy_ev	-5664.63422
PM7_Electronic_Energy_ev	-51471.62717
PM7_Dipole_Debye	8.31505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.24
PM7_LUMO_Energy_ev	-1.121
PM7_COSMO_Area_square_ang	491.59
PM7_COSMO_Volue_cubic_ang	578.08
PM7_Electron_Affinity_ev	1.121
PM7_Ionization_Energy_ev	9.24
PM7_Energy_Gap_ev	8.119
PM7_Global_Hardness_ev	4.0595
PM7_Global_Softness_ev	0.2463357556349304
PM7_Chemical_Potential_ev	-5.1805
PM7_Electronigativity_ev	5.1805
PM7_Back_Donation_Energy_ev	-1.014875
PM7_Electrophilicity_ev	3.3055278051484174
OPENEYE_Name	~{N},~{N}-dimethyl-6-[4-[1-[(1~{R})-3-oxospiro[isobenzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]pyridine-3-carboxamide
SMILES	c1ccc2c(c1)C(=O)OC23CCN(C3)C(=O)C4(CC4)c5ccc(cc5)c6ccc(cn6)C(=O)N(C)C
Canonical_SMILES	CN(C(=O)c1ccc(nc1)c1ccc(cc1)C1(CC1)C(=O)N1CC[C@@]2(C1)OC(=O)c1c2cccc1)C
InChI	1/C29H27N3O4/c1-31(2)25(33)20-9-12-24(30-17-20)19-7-10-21(11-8-19)28(13-14-28)27(35)32-16-15-29(18-32)23-6-4-3-5-22(23)26(34)36-29/h3-12,17H,13-16,18H2,1-2H3
InChI_3D	1S/C29H27N3O4/c1-31(2)25(33)20-9-12-24(30-17-20)19-7-10-21(11-8-19)28(13-14-28)27(35)32-16-15-29(18-32)23-6-4-3-5-22(23)26(34)36-29/h3-12,17H,13-16,18H2,1-2H3/t29-/m0/s1
AuxInfo	1/0/N:28,29,1,2,5,7,3,4,6,8,9,10,21,22,23,24,11,25,12,14,15,13,16,17,19,18,20,26,27,30,32,31,34,33,35,36/E:(1,2)(7,8)(10,11)(13,14)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s2;d3;s4;d6;;s3d4;d5;s6d11;s8d9;d7s13;s10s12;s13;s14;;;s21;;s23;;s15s20s21s22;s16s23s25;;;s11d17;s20s24s25;s19s28s29;d18;d19;d20;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s28;s28;s29;s29;s29;/rC:-11.5137,3.4848,0;-10.7959,4.1811,0;-2.5981,1.4951,0;-1.735,3.0002,0;-11.2697,2.5151,0;;-9.8341,3.9076,0;-3.4701,1.9951,0;-2.6071,3.5002,0;-.8675,.4975,0;.8675,1.5027,0;-1.735,2.0001,0;-10.3078,2.2416,0;.8675,.4975,0;-3.479,3.0002,0;-9.59,2.9379,0;-.8675,1.5027,0;-9.8674,1.3438,0;1.7328,-.0038,0;-6.119,2.5276,0;-4.6579,4.8134,0;-5.6423,4.6372,0;-8.5345,3.4555,0;-7.5446,3.5969,0;-7.822,2.0028,0;-4.9971,3.8707,0;-8.706,2.4703,0;2.601,1.495,0;3.4648,-.0063,0;0,2.0104,0;-7.1042,2.6991,0;2.5995,.495,0;-10.3349,.4598,0;1.7313,-1.0038,0;-5.7749,1.5887,0;-8.8775,1.4852,0;-11.9947,3.6216,0;-10.918,4.666,0;-2.5959,.9951,0;-1.3024,3.2508,0;-11.6285,2.167,0;0,-.5,0;-9.4752,4.2557,0;-3.9016,1.7425,0;-2.6071,4.0002,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.6594,5.3134,0;-4.1652,4.7282,0;-6.0748,4.3864,0;-5.8143,5.1067,0;-8.5531,3.9552,0;-9.0334,3.4893,0;-7.0751,3.769,0;-7.6666,4.0818,0;-8.1007,1.5877,0;-7.4383,1.6823,0;3.101,1.4943,0;2.101,1.4957,0;2.6017,1.995,0;3.7155,.4264,0;3.2142,-.4389,0;3.8975,-.2569,0;
Duplicates	CHEMBL5194632
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194632.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194632.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194632.sdf