CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198462_s0_p0 (2541388)

Formula C₂₉H₂₅N₃O₄

MW 479.53

InChIKey MSYQSOGLDHXKHW-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 7

Number_Bonds 67

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.9237

PSA 87.74

MR 143.947

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.92533

PM7_Total_Energy_ev -5638.02891

PM7_Electronic_Energy_ev -58812.48163

PM7_Dipole_Debye 3.97881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev -0.507

PM7_COSMO_Area_square_ang 402.42

PM7_COSMO_Volue_cubic_ang 549.37

PM7_Electron_Affinity_ev 0.507

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 8.412

PM7_Global_Hardness_ev 4.206

PM7_Global_Softness_ev 0.23775558725630053

PM7_Chemical_Potential_ev -4.713

PM7_Electronigativity_ev 4.713

PM7_Back_Donation_Energy_ev -1.0515

PM7_Electrophilicity_ev 2.6405574179743225

OPENEYE_Name (3-methoxybenzoyl)dispiro[BLAH]dione

SMILES c1ccc2c(c1)C3(C(=O)N2)C(C4CCCN4C35c6ccccc6NC5=O)C(=O)c7cccc(c7)OC

Canonical_SMILES COc1cccc(c1)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cccc1

InChI 1/C29H25N3O4/c1-36-18-9-6-8-17(16-18)25(33)24-23-14-7-15-32(23)29(20-11-3-5-13-22(20)31-27(29)35)28(24)19-10-2-4-12-21(19)30-26(28)34/h2-6,8-13,16,23-24H,7,14-15H2,1H3,(H,30,34)(H,31,35)/f/h30-31H

InChI_3D 1S/C29H25N3O4/c1-36-18-9-6-8-17(16-18)25(33)24-23-14-7-15-32(23)29(20-11-3-5-13-22(20)31-27(29)35)28(24)19-10-2-4-12-21(19)30-26(28)34/h2-6,8-13,16,23-24H,7,14-15H2,1H3,(H,30,34)(H,31,35)/t23-,24-,28+,29+/m0/s1

AuxInfo 1/1/N:29,1,2,3,4,5,22,6,11,7,8,9,10,23,24,12,13,18,14,15,16,17,26,25,21,19,20,27,28,30,31,32,35,33,34,36/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;s1;s2;s3;s4;s5;;s6d12;d7;d8;d9s14;d10s15;d11s12;;;s13;;s22;s22;s21;s23s25;s14s19s25;s15s20s27;;s16s19;s17s20;s24s26s28;d19;d20;d21;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s26;s29;s29;s29;s30;s31;/rC:6.9701,2.5314,0;7.5304,-1.1302,0;6.5647,3.4455,0;8.2745,-.4621,0;-.8675,.4975,0;;6.3812,1.7232,0;6.5798,-.8198,0;5.5704,3.5515,0;8.068,.5163,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;5.3868,1.8292,0;6.3733,.1586,0;4.9814,2.7433,0;7.1174,.8267,0;0,2.0104,0;3.7774,1.6624,0;5.7173,1.6377,0;2.3818,-.3797,0;4.96,-1.9001,0;4.0947,-1.3989,0;5.7041,-1.2321,0;3.8986,.4931,0;4.304,-.421,0;4.6427,1.1612,0;5.508,.6599,0;-.866,3.5104,0;3.9867,2.6403,0;6.712,1.7408,0;5.2987,-.3179,0;2.8633,1.257,0;5.0493,2.3819,0;2.3803,-1.3797,0;0,3.0104,0;7.4673,2.4784,0;7.6336,-1.6194,0;6.8592,3.8496,0;8.7498,-.6173,0;-1.3001,.2469,0;0,-.5,0;6.5839,1.2662,0;6.2077,-1.1538,0;5.3677,4.0086,0;8.4401,.8503,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.3311,-2.2352,0;4.6655,-2.3042,0;3.8906,-1.8554,0;3.6194,-1.2437,0;6.1375,-.9827,0;5.9974,-1.637,0;3.6053,.898,0;3.8067,-.4726,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;3.6527,3.0123,0;6.9626,2.1735,0;

Duplicates CHEMBL5198462_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198462_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198462_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198462_s0_p0.sdf

Formula	C₂₉H₂₅N₃O₄
MW	479.53
InChIKey	MSYQSOGLDHXKHW-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	7
Number_Bonds	67
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.9237
PSA	87.74
MR	143.947
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.92533
PM7_Total_Energy_ev	-5638.02891
PM7_Electronic_Energy_ev	-58812.48163
PM7_Dipole_Debye	3.97881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	-0.507
PM7_COSMO_Area_square_ang	402.42
PM7_COSMO_Volue_cubic_ang	549.37
PM7_Electron_Affinity_ev	0.507
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	8.412
PM7_Global_Hardness_ev	4.206
PM7_Global_Softness_ev	0.23775558725630053
PM7_Chemical_Potential_ev	-4.713
PM7_Electronigativity_ev	4.713
PM7_Back_Donation_Energy_ev	-1.0515
PM7_Electrophilicity_ev	2.6405574179743225
OPENEYE_Name	(3-methoxybenzoyl)dispiro[BLAH]dione
SMILES	c1ccc2c(c1)C3(C(=O)N2)C(C4CCCN4C35c6ccccc6NC5=O)C(=O)c7cccc(c7)OC
Canonical_SMILES	COc1cccc(c1)C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cccc1
InChI	1/C29H25N3O4/c1-36-18-9-6-8-17(16-18)25(33)24-23-14-7-15-32(23)29(20-11-3-5-13-22(20)31-27(29)35)28(24)19-10-2-4-12-21(19)30-26(28)34/h2-6,8-13,16,23-24H,7,14-15H2,1H3,(H,30,34)(H,31,35)/f/h30-31H
InChI_3D	1S/C29H25N3O4/c1-36-18-9-6-8-17(16-18)25(33)24-23-14-7-15-32(23)29(20-11-3-5-13-22(20)31-27(29)35)28(24)19-10-2-4-12-21(19)30-26(28)34/h2-6,8-13,16,23-24H,7,14-15H2,1H3,(H,30,34)(H,31,35)/t23-,24-,28+,29+/m0/s1
AuxInfo	1/1/N:29,1,2,3,4,5,22,6,11,7,8,9,10,23,24,12,13,18,14,15,16,17,26,25,21,19,20,27,28,30,31,32,35,33,34,36/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;s1;s2;s3;s4;s5;;s6d12;d7;d8;d9s14;d10s15;d11s12;;;s13;;s22;s22;s21;s23s25;s14s19s25;s15s20s27;;s16s19;s17s20;s24s26s28;d19;d20;d21;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s26;s29;s29;s29;s30;s31;/rC:6.9701,2.5314,0;7.5304,-1.1302,0;6.5647,3.4455,0;8.2745,-.4621,0;-.8675,.4975,0;;6.3812,1.7232,0;6.5798,-.8198,0;5.5704,3.5515,0;8.068,.5163,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;5.3868,1.8292,0;6.3733,.1586,0;4.9814,2.7433,0;7.1174,.8267,0;0,2.0104,0;3.7774,1.6624,0;5.7173,1.6377,0;2.3818,-.3797,0;4.96,-1.9001,0;4.0947,-1.3989,0;5.7041,-1.2321,0;3.8986,.4931,0;4.304,-.421,0;4.6427,1.1612,0;5.508,.6599,0;-.866,3.5104,0;3.9867,2.6403,0;6.712,1.7408,0;5.2987,-.3179,0;2.8633,1.257,0;5.0493,2.3819,0;2.3803,-1.3797,0;0,3.0104,0;7.4673,2.4784,0;7.6336,-1.6194,0;6.8592,3.8496,0;8.7498,-.6173,0;-1.3001,.2469,0;0,-.5,0;6.5839,1.2662,0;6.2077,-1.1538,0;5.3677,4.0086,0;8.4401,.8503,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.3311,-2.2352,0;4.6655,-2.3042,0;3.8906,-1.8554,0;3.6194,-1.2437,0;6.1375,-.9827,0;5.9974,-1.637,0;3.6053,.898,0;3.8067,-.4726,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;3.6527,3.0123,0;6.9626,2.1735,0;
Duplicates	CHEMBL5198462_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198462_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198462_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198462_s0_p0.sdf