CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187093 (2528983)

Formula C₂₉H₂₇N₃O₄

MW 481.55

InChIKey BDWOLIFPVUSXBW-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 -38.88855

PM7_Total_Energy_ev -5664.60593

PM7_Electronic_Energy_ev -51337.22812

PM7_Dipole_Debye 9.3001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.962

PM7_LUMO_Energy_ev -1.106

PM7_COSMO_Area_square_ang 493.25

PM7_COSMO_Volue_cubic_ang 574.23

PM7_Electron_Affinity_ev 1.106

PM7_Ionization_Energy_ev 8.962

PM7_Energy_Gap_ev 7.856

PM7_Global_Hardness_ev 3.928

PM7_Global_Softness_ev 0.2545824847250509

PM7_Chemical_Potential_ev -5.034

PM7_Electronigativity_ev 5.034

PM7_Back_Donation_Energy_ev -0.982

PM7_Electrophilicity_ev 3.225707230142566

OPENEYE_Name ~{N},~{N}-dimethyl-5-[4-[1-[(1~{R})-3-oxospiro[isobenzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]pyridine-2-carboxamide

SMILES c1ccc2c(c1)C(=O)OC23CCN(C3)C(=O)C4(CC4)c5ccc(cc5)c6ccc(nc6)C(=O)N(C)C

Canonical_SMILES CN(C(=O)c1ccc(cn1)c1ccc(cc1)C1(CC1)C(=O)N1CC[C@@]2(C1)OC(=O)c1c2cccc1)C

InChI 1/C29H27N3O4/c1-31(2)25(33)24-12-9-20(17-30-24)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)24-12-9-20(17-30-24)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:28,29,1,2,6,7,3,4,5,8,9,10,21,22,23,24,11,25,12,13,15,14,16,17,19,18,20,26,27,30,32,31,34,33,35,36/E:(1,2)(7,8)(10,11)(13,14)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;d3;s4;d5;;s3d4;s5d11s12;d6;s8d9;d7s14;s10;s14;s17;;;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:11.5049,-1.5315,0;10.7841,-2.2246,0;2.5981,.4975,0;1.7284,-1.0038,0;;11.2651,-.5607,0;9.8234,-1.9468,0;3.4679,-.0063,0;2.5982,-1.5076,0;-.8675,.4975,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;10.3044,-.2829,0;3.4724,-1.0115,0;9.5836,-.976,0;-.8675,1.5027,0;9.868,.6168,0;-1.735,2.0001,0;6.1145,-.5505,0;4.6433,-2.8299,0;5.6284,-2.658,0;8.5259,-1.4891,0;7.5353,-1.6261,0;7.8197,-.0332,0;4.9867,-1.8887,0;8.7017,-.5046,0;-2.5966,.4976,0;-3.467,1.995,0;0,2.0104,0;7.0989,-.7263,0;-2.5995,1.4976,0;10.3394,1.4987,0;-1.7379,3.0001,0;5.7745,.3899,0;8.8775,.4798,0;11.9852,-1.6703,0;10.904,-2.71,0;2.5981,.9975,0;1.2947,-1.2525,0;0,-.5,0;11.6255,-.2141,0;9.463,-2.2934,0;3.9006,.2443,0;2.596,-2.0076,0;-1.3001,.2469,0;1.3012,1.7514,0;4.6426,-3.3299,0;4.151,-2.7425,0;6.0621,-2.4091,0;5.7984,-3.1282,0;8.5422,-1.9888,0;9.0246,-1.525,0;7.0651,-1.7961,0;7.6552,-2.1115,0;8.1002,.3807,0;7.4374,.289,0;-2.0966,.4991,0;-2.5951,-.0024,0;-3.0966,.4961,0;-3.2183,2.4288,0;-3.9008,2.2438,0;-3.7158,1.5613,0;

Duplicates CHEMBL5187093

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187093.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187093.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187093.sdf

Formula	C₂₉H₂₇N₃O₄
MW	481.55
InChIKey	BDWOLIFPVUSXBW-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	-38.88855
PM7_Total_Energy_ev	-5664.60593
PM7_Electronic_Energy_ev	-51337.22812
PM7_Dipole_Debye	9.3001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.962
PM7_LUMO_Energy_ev	-1.106
PM7_COSMO_Area_square_ang	493.25
PM7_COSMO_Volue_cubic_ang	574.23
PM7_Electron_Affinity_ev	1.106
PM7_Ionization_Energy_ev	8.962
PM7_Energy_Gap_ev	7.856
PM7_Global_Hardness_ev	3.928
PM7_Global_Softness_ev	0.2545824847250509
PM7_Chemical_Potential_ev	-5.034
PM7_Electronigativity_ev	5.034
PM7_Back_Donation_Energy_ev	-0.982
PM7_Electrophilicity_ev	3.225707230142566
OPENEYE_Name	~{N},~{N}-dimethyl-5-[4-[1-[(1~{R})-3-oxospiro[isobenzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]phenyl]pyridine-2-carboxamide
SMILES	c1ccc2c(c1)C(=O)OC23CCN(C3)C(=O)C4(CC4)c5ccc(cc5)c6ccc(nc6)C(=O)N(C)C
Canonical_SMILES	CN(C(=O)c1ccc(cn1)c1ccc(cc1)C1(CC1)C(=O)N1CC[C@@]2(C1)OC(=O)c1c2cccc1)C
InChI	1/C29H27N3O4/c1-31(2)25(33)24-12-9-20(17-30-24)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)24-12-9-20(17-30-24)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:28,29,1,2,6,7,3,4,5,8,9,10,21,22,23,24,11,25,12,13,15,14,16,17,19,18,20,26,27,30,32,31,34,33,35,36/E:(1,2)(7,8)(10,11)(13,14)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s2;d3;s4;d5;;s3d4;s5d11s12;d6;s8d9;d7s14;s10;s14;s17;;;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:11.5049,-1.5315,0;10.7841,-2.2246,0;2.5981,.4975,0;1.7284,-1.0038,0;;11.2651,-.5607,0;9.8234,-1.9468,0;3.4679,-.0063,0;2.5982,-1.5076,0;-.8675,.4975,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;10.3044,-.2829,0;3.4724,-1.0115,0;9.5836,-.976,0;-.8675,1.5027,0;9.868,.6168,0;-1.735,2.0001,0;6.1145,-.5505,0;4.6433,-2.8299,0;5.6284,-2.658,0;8.5259,-1.4891,0;7.5353,-1.6261,0;7.8197,-.0332,0;4.9867,-1.8887,0;8.7017,-.5046,0;-2.5966,.4976,0;-3.467,1.995,0;0,2.0104,0;7.0989,-.7263,0;-2.5995,1.4976,0;10.3394,1.4987,0;-1.7379,3.0001,0;5.7745,.3899,0;8.8775,.4798,0;11.9852,-1.6703,0;10.904,-2.71,0;2.5981,.9975,0;1.2947,-1.2525,0;0,-.5,0;11.6255,-.2141,0;9.463,-2.2934,0;3.9006,.2443,0;2.596,-2.0076,0;-1.3001,.2469,0;1.3012,1.7514,0;4.6426,-3.3299,0;4.151,-2.7425,0;6.0621,-2.4091,0;5.7984,-3.1282,0;8.5422,-1.9888,0;9.0246,-1.525,0;7.0651,-1.7961,0;7.6552,-2.1115,0;8.1002,.3807,0;7.4374,.289,0;-2.0966,.4991,0;-2.5951,-.0024,0;-3.0966,.4961,0;-3.2183,2.4288,0;-3.9008,2.2438,0;-3.7158,1.5613,0;
Duplicates	CHEMBL5187093
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187093.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187093.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187093.sdf