CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192149_p0_t1 (2534513)

Formula C₃₁H₂₉N₃O₈S

MW 603.65

InChIKey DUDKXFGHHIKFTC-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.89

logP 4.6458

PSA 156.89

MR 161.354

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.31918

PM7_Total_Energy_ev -7295.38596

PM7_Electronic_Energy_ev -64760.6014

PM7_Dipole_Debye 3.36325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.123

PM7_LUMO_Energy_ev -1.469

PM7_COSMO_Area_square_ang 589.09

PM7_COSMO_Volue_cubic_ang 676.82

PM7_Electron_Affinity_ev 1.469

PM7_Ionization_Energy_ev 9.123

PM7_Energy_Gap_ev 7.654

PM7_Global_Hardness_ev 3.827

PM7_Global_Softness_ev 0.26130128037627387

PM7_Chemical_Potential_ev -5.296

PM7_Electronigativity_ev 5.296

PM7_Back_Donation_Energy_ev -0.95675

PM7_Electrophilicity_ev 3.664438986151032

OPENEYE_Name [2-[4-[4-[(~{E})-(1,4-dioxotetralin-2-ylidene)amino]piperidine-1-carbonyl]anilino]-2-oxo-ethyl] 4-methoxybenzenesulfonate

SMILES c1ccc2c(c1)C(=O)C(=NC3CCN(CC3)C(=O)c4ccc(cc4)NC(=O)COS(=O)(=O)c5ccc(cc5)OC)CC2=O

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)OCC(=O)Nc1ccc(cc1)C(=O)N1CCC(CC1)/N=C/1CC(=O)c2c(C1=O)cccc2

InChI 1/C31H29N3O8S/c1-41-23-10-12-24(13-11-23)43(39,40)42-19-29(36)33-21-8-6-20(7-9-21)31(38)34-16-14-22(15-17-34)32-27-18-28(35)25-4-2-3-5-26(25)30(27)37/h2-13,22H,14-19H2,1H3,(H,33,36)/f/h33H

InChI_3D 1S/C31H29N3O8S/c1-41-23-10-12-24(13-11-23)43(39,40)42-19-29(36)33-21-8-6-20(7-9-21)31(38)34-16-14-22(15-17-34)32-27-18-28(35)25-4-2-3-5-26(25)30(27)37/h2-13,22H,14-19H2,1H3,(H,33,36)/b32-27+

AuxInfo 1/1/N:30,2,1,4,3,5,6,7,8,9,10,11,12,25,26,27,28,24,31,15,16,29,17,18,14,13,21,20,23,19,22,32,34,33,36,38,35,37,39,40,41,42,43/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(39,40)/F:m/E:m/CRV:43.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d9;s10;d3;d4s13;s5d6;s7d8;s9d10;s11d12;s13;s14;s19;s15;;s20s21;;;s25;s26;s25s26;;s23;w21s29;s22s27s28;s16s23;d19;d20;d22;d23;;;s17s30;s31;s18d39d40s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s34;/rC:1.3833,-5.7032,0;.3927,-5.877,0;1.7236,-4.7623,0;-.2574,-5.1099,0;1.5126,4.8854,0;2.3801,3.3829,0;2.3832,5.388,0;3.2507,3.8855,0;9.3307,8.3958,0;8.4632,9.8983,0;8.4602,7.8932,0;7.5927,9.3957,0;1.0831,-3.9922,0;.0928,-4.1673,0;1.5155,3.8854,0;3.2566,4.8906,0;9.3278,9.3958,0;7.5867,8.3906,0;1.4247,-3.0523,0;-.5559,-3.4025,0;.7807,-2.281,0;0,3.0104,0;4.1226,6.3906,0;-.2097,-2.4561,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;10.1938,10.8958,0;4.9887,6.8906,0;1.1236,-1.3417,0;0,2.0104,0;4.1226,5.3906,0;2.4097,-2.8796,0;-1.5403,-3.5779,0;-.866,3.5104,0;3.2566,6.8906,0;7.2207,7.0246,0;6.2207,8.7566,0;10.1938,9.8958,0;5.8547,7.3906,0;6.7207,7.8906,0;1.7049,-6.086,0;.2227,-6.3472,0;2.2161,-4.6761,0;-.7499,-5.1963,0;1.0793,5.1348,0;2.3794,2.8829,0;2.3817,5.888,0;3.6829,3.6342,0;9.7641,8.1464,0;8.4639,10.3983,0;8.4616,7.3932,0;7.1604,9.647,0;-.702,-2.3688,0;-.2096,-1.9561,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;9.6938,10.8958,0;10.6938,10.8958,0;10.1938,11.3958,0;4.7387,7.3236,0;5.2387,6.4576,0;4.5556,5.1406,0;

Duplicates CHEMBL5192149_p0_t1;CHEMBL5192149_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192149_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192149_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192149_p0_t1.sdf

Formula	C₃₁H₂₉N₃O₈S
MW	603.65
InChIKey	DUDKXFGHHIKFTC-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.89
logP	4.6458
PSA	156.89
MR	161.354
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.31918
PM7_Total_Energy_ev	-7295.38596
PM7_Electronic_Energy_ev	-64760.6014
PM7_Dipole_Debye	3.36325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.123
PM7_LUMO_Energy_ev	-1.469
PM7_COSMO_Area_square_ang	589.09
PM7_COSMO_Volue_cubic_ang	676.82
PM7_Electron_Affinity_ev	1.469
PM7_Ionization_Energy_ev	9.123
PM7_Energy_Gap_ev	7.654
PM7_Global_Hardness_ev	3.827
PM7_Global_Softness_ev	0.26130128037627387
PM7_Chemical_Potential_ev	-5.296
PM7_Electronigativity_ev	5.296
PM7_Back_Donation_Energy_ev	-0.95675
PM7_Electrophilicity_ev	3.664438986151032
OPENEYE_Name	[2-[4-[4-[(~{E})-(1,4-dioxotetralin-2-ylidene)amino]piperidine-1-carbonyl]anilino]-2-oxo-ethyl] 4-methoxybenzenesulfonate
SMILES	c1ccc2c(c1)C(=O)C(=NC3CCN(CC3)C(=O)c4ccc(cc4)NC(=O)COS(=O)(=O)c5ccc(cc5)OC)CC2=O
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)OCC(=O)Nc1ccc(cc1)C(=O)N1CCC(CC1)/N=C/1CC(=O)c2c(C1=O)cccc2
InChI	1/C31H29N3O8S/c1-41-23-10-12-24(13-11-23)43(39,40)42-19-29(36)33-21-8-6-20(7-9-21)31(38)34-16-14-22(15-17-34)32-27-18-28(35)25-4-2-3-5-26(25)30(27)37/h2-13,22H,14-19H2,1H3,(H,33,36)/f/h33H
InChI_3D	1S/C31H29N3O8S/c1-41-23-10-12-24(13-11-23)43(39,40)42-19-29(36)33-21-8-6-20(7-9-21)31(38)34-16-14-22(15-17-34)32-27-18-28(35)25-4-2-3-5-26(25)30(27)37/h2-13,22H,14-19H2,1H3,(H,33,36)/b32-27+
AuxInfo	1/1/N:30,2,1,4,3,5,6,7,8,9,10,11,12,25,26,27,28,24,31,15,16,29,17,18,14,13,21,20,23,19,22,32,34,33,36,38,35,37,39,40,41,42,43/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(39,40)/F:m/E:m/CRV:43.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d9;s10;d3;d4s13;s5d6;s7d8;s9d10;s11d12;s13;s14;s19;s15;;s20s21;;;s25;s26;s25s26;;s23;w21s29;s22s27s28;s16s23;d19;d20;d22;d23;;;s17s30;s31;s18d39d40s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s34;/rC:1.3833,-5.7032,0;.3927,-5.877,0;1.7236,-4.7623,0;-.2574,-5.1099,0;1.5126,4.8854,0;2.3801,3.3829,0;2.3832,5.388,0;3.2507,3.8855,0;9.3307,8.3958,0;8.4632,9.8983,0;8.4602,7.8932,0;7.5927,9.3957,0;1.0831,-3.9922,0;.0928,-4.1673,0;1.5155,3.8854,0;3.2566,4.8906,0;9.3278,9.3958,0;7.5867,8.3906,0;1.4247,-3.0523,0;-.5559,-3.4025,0;.7807,-2.281,0;0,3.0104,0;4.1226,6.3906,0;-.2097,-2.4561,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;10.1938,10.8958,0;4.9887,6.8906,0;1.1236,-1.3417,0;0,2.0104,0;4.1226,5.3906,0;2.4097,-2.8796,0;-1.5403,-3.5779,0;-.866,3.5104,0;3.2566,6.8906,0;7.2207,7.0246,0;6.2207,8.7566,0;10.1938,9.8958,0;5.8547,7.3906,0;6.7207,7.8906,0;1.7049,-6.086,0;.2227,-6.3472,0;2.2161,-4.6761,0;-.7499,-5.1963,0;1.0793,5.1348,0;2.3794,2.8829,0;2.3817,5.888,0;3.6829,3.6342,0;9.7641,8.1464,0;8.4639,10.3983,0;8.4616,7.3932,0;7.1604,9.647,0;-.702,-2.3688,0;-.2096,-1.9561,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;9.6938,10.8958,0;10.6938,10.8958,0;10.1938,11.3958,0;4.7387,7.3236,0;5.2387,6.4576,0;4.5556,5.1406,0;
Duplicates	CHEMBL5192149_p0_t1;CHEMBL5192149_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192149_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192149_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192149_p0_t1.sdf