CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189675 (2531774)

Formula C₂₈H₂₅N₃O₄

MW 467.52

InChIKey MTHCZEZJOIARBI-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 3.7668

PSA 88.6

MR 132.679

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.60862

PM7_Total_Energy_ev -5514.96421

PM7_Electronic_Energy_ev -49015.76511

PM7_Dipole_Debye 8.19906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.418

PM7_LUMO_Energy_ev -1.122

PM7_COSMO_Area_square_ang 479.22

PM7_COSMO_Volue_cubic_ang 553.6

PM7_Electron_Affinity_ev 1.122

PM7_Ionization_Energy_ev 9.418

PM7_Energy_Gap_ev 8.296

PM7_Global_Hardness_ev 4.148

PM7_Global_Softness_ev 0.24108003857280616

PM7_Chemical_Potential_ev -5.27

PM7_Electronigativity_ev 5.27

PM7_Back_Donation_Energy_ev -1.037

PM7_Electrophilicity_ev 3.3477459016393443

OPENEYE_Name ~{N}-methyl-4-[5-[1-[(1~{R})-3-oxospiro[isobenzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]-2-pyridyl]benzamide

SMILES c1ccc2c(c1)C(=O)OC23CCN(C3)C(=O)C4(CC4)c5ccc(nc5)c6ccc(cc6)C(=O)NC

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

InChI 1/C28H25N3O4/c1-29-24(32)19-8-6-18(7-9-19)23-11-10-20(16-30-23)27(12-13-27)26(34)31-15-14-28(17-31)22-5-3-2-4-21(22)25(33)35-28/h2-11,16H,12-15,17H2,1H3,(H,29,32)/f/h29H

InChI_3D 1S/C28H25N3O4/c1-29-24(32)19-8-6-18(7-9-19)23-11-10-20(16-30-23)27(12-13-27)26(34)31-15-14-28(17-31)22-5-3-2-4-21(22)25(33)35-28/h2-11,16H,12-15,17H2,1H3,(H,29,32)/t28-/m0/s1

AuxInfo 1/1/N:28,1,2,5,8,3,4,6,7,9,10,21,22,23,24,11,25,12,14,15,13,16,17,19,18,20,26,27,31,29,30,33,32,34,35/E:(6,7)(8,9)(12,13)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;;d9;;s3d4;d5;s6d7;s9d11;d8s13;s10s12;s13;s14;;;s21;;s23;;s15s20s21s22;s16s23s25;;s11d17;s20s24s25;s19s28;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;s31;/rC:8.9,-.0225,0;8.1792,-.7156,0;-1.735,3.0002,0;-2.5981,1.4951,0;8.6602,.9483,0;-2.6071,3.5002,0;-3.4701,1.9951,0;7.2185,-.4379,0;;-.8675,.4975,0;.8675,1.5027,0;-1.735,2.0001,0;7.6995,1.226,0;-3.479,3.0002,0;.8675,.4975,0;6.9787,.533,0;-.8675,1.5027,0;7.2631,2.1258,0;-4.3465,3.4976,0;3.5096,.9584,0;2.0384,-1.3209,0;3.0235,-1.149,0;5.921,.0199,0;4.9304,-.1171,0;5.2148,1.4757,0;2.3818,-.3797,0;6.0968,1.0043,0;-5.217,4.9951,0;0,2.0104,0;4.494,.7826,0;-4.3495,4.4976,0;7.7345,3.0077,0;-5.2111,2.9951,0;3.1696,1.8989,0;6.2726,1.9888,0;9.3803,-.1614,0;8.2991,-1.201,0;-1.3024,3.2508,0;-2.5959,.9951,0;9.0206,1.2949,0;-2.6071,4.0002,0;-3.9016,1.7425,0;6.8581,-.7844,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.0377,-1.8209,0;1.5461,-1.2336,0;3.4572,-.9001,0;3.1935,-1.6193,0;5.9373,-.4798,0;6.4197,-.016,0;4.4602,-.2871,0;5.0503,-.6025,0;5.4953,1.8896,0;4.8325,1.798,0;-4.9682,5.4288,0;-5.4657,4.5613,0;-5.6507,5.2438,0;-3.9172,4.7489,0;

Duplicates CHEMBL5189675

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189675.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189675.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189675.sdf

Formula	C₂₈H₂₅N₃O₄
MW	467.52
InChIKey	MTHCZEZJOIARBI-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	3.7668
PSA	88.6
MR	132.679
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.60862
PM7_Total_Energy_ev	-5514.96421
PM7_Electronic_Energy_ev	-49015.76511
PM7_Dipole_Debye	8.19906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.418
PM7_LUMO_Energy_ev	-1.122
PM7_COSMO_Area_square_ang	479.22
PM7_COSMO_Volue_cubic_ang	553.6
PM7_Electron_Affinity_ev	1.122
PM7_Ionization_Energy_ev	9.418
PM7_Energy_Gap_ev	8.296
PM7_Global_Hardness_ev	4.148
PM7_Global_Softness_ev	0.24108003857280616
PM7_Chemical_Potential_ev	-5.27
PM7_Electronigativity_ev	5.27
PM7_Back_Donation_Energy_ev	-1.037
PM7_Electrophilicity_ev	3.3477459016393443
OPENEYE_Name	~{N}-methyl-4-[5-[1-[(1~{R})-3-oxospiro[isobenzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]-2-pyridyl]benzamide
SMILES	c1ccc2c(c1)C(=O)OC23CCN(C3)C(=O)C4(CC4)c5ccc(nc5)c6ccc(cc6)C(=O)NC
Canonical_SMILES	CNC(=O)c1ccc(cc1)c1ccc(cn1)C1(CC1)C(=O)N1CC[C@@]2(C1)OC(=O)c1c2cccc1
InChI	1/C28H25N3O4/c1-29-24(32)19-8-6-18(7-9-19)23-11-10-20(16-30-23)27(12-13-27)26(34)31-15-14-28(17-31)22-5-3-2-4-21(22)25(33)35-28/h2-11,16H,12-15,17H2,1H3,(H,29,32)/f/h29H
InChI_3D	1S/C28H25N3O4/c1-29-24(32)19-8-6-18(7-9-19)23-11-10-20(16-30-23)27(12-13-27)26(34)31-15-14-28(17-31)22-5-3-2-4-21(22)25(33)35-28/h2-11,16H,12-15,17H2,1H3,(H,29,32)/t28-/m0/s1
AuxInfo	1/1/N:28,1,2,5,8,3,4,6,7,9,10,21,22,23,24,11,25,12,14,15,13,16,17,19,18,20,26,27,31,29,30,33,32,34,35/E:(6,7)(8,9)(12,13)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;;d9;;s3d4;d5;s6d7;s9d11;d8s13;s10s12;s13;s14;;;s21;;s23;;s15s20s21s22;s16s23s25;;s11d17;s20s24s25;s19s28;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;s31;/rC:8.9,-.0225,0;8.1792,-.7156,0;-1.735,3.0002,0;-2.5981,1.4951,0;8.6602,.9483,0;-2.6071,3.5002,0;-3.4701,1.9951,0;7.2185,-.4379,0;;-.8675,.4975,0;.8675,1.5027,0;-1.735,2.0001,0;7.6995,1.226,0;-3.479,3.0002,0;.8675,.4975,0;6.9787,.533,0;-.8675,1.5027,0;7.2631,2.1258,0;-4.3465,3.4976,0;3.5096,.9584,0;2.0384,-1.3209,0;3.0235,-1.149,0;5.921,.0199,0;4.9304,-.1171,0;5.2148,1.4757,0;2.3818,-.3797,0;6.0968,1.0043,0;-5.217,4.9951,0;0,2.0104,0;4.494,.7826,0;-4.3495,4.4976,0;7.7345,3.0077,0;-5.2111,2.9951,0;3.1696,1.8989,0;6.2726,1.9888,0;9.3803,-.1614,0;8.2991,-1.201,0;-1.3024,3.2508,0;-2.5959,.9951,0;9.0206,1.2949,0;-2.6071,4.0002,0;-3.9016,1.7425,0;6.8581,-.7844,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.0377,-1.8209,0;1.5461,-1.2336,0;3.4572,-.9001,0;3.1935,-1.6193,0;5.9373,-.4798,0;6.4197,-.016,0;4.4602,-.2871,0;5.0503,-.6025,0;5.4953,1.8896,0;4.8325,1.798,0;-4.9682,5.4288,0;-5.4657,4.5613,0;-5.6507,5.2438,0;-3.9172,4.7489,0;
Duplicates	CHEMBL5189675
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189675.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189675.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189675.sdf