CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190540_p0_t1 (2532778)

Formula C₂₈H₂₅N₃O₇S

MW 547.58

InChIKey LHKLPZHGNIAJNX-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.56

logP 4.5238

PSA 156.45

MR 143.512

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.93089

PM7_Total_Energy_ev -6578.10235

PM7_Electronic_Energy_ev -55723.39048

PM7_Dipole_Debye 4.60643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.287

PM7_LUMO_Energy_ev -1.445

PM7_COSMO_Area_square_ang 548.64

PM7_COSMO_Volue_cubic_ang 612.27

PM7_Electron_Affinity_ev 1.445

PM7_Ionization_Energy_ev 9.287

PM7_Energy_Gap_ev 7.842

PM7_Global_Hardness_ev 3.921

PM7_Global_Softness_ev 0.2550369803621525

PM7_Chemical_Potential_ev -5.366

PM7_Electronigativity_ev 5.366

PM7_Back_Donation_Energy_ev -0.98025

PM7_Electrophilicity_ev 3.6717617954603416

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

SMILES c1ccc2c(c1)C(=O)C(=NCCNC(=O)c3ccc(cc3)NC(=O)COS(=O)(=O)c4ccc(cc4)C)CC2=O

Canonical_SMILES O=C(Nc1ccc(cc1)C(=O)NCC/N=C/1CC(=O)c2c(C1=O)cccc2)COS(=O)(=O)c1ccc(cc1)C

InChI 1/C28H25N3O7S/c1-18-6-12-21(13-7-18)39(36,37)38-17-26(33)31-20-10-8-19(9-11-20)28(35)30-15-14-29-24-16-25(32)22-4-2-3-5-23(22)27(24)34/h2-13H,14-17H2,1H3,(H,30,35)(H,31,33)/f/h30-31H

InChI_3D 1S/C28H25N3O7S/c1-18-6-12-21(13-7-18)39(36,37)38-17-26(33)31-20-10-8-19(9-11-20)28(35)30-15-14-29-24-16-25(32)22-4-2-3-5-23(22)27(24)34/h2-13H,14-17H2,1H3,(H,30,35)(H,31,33)/b29-24+

AuxInfo 1/1/N:25,2,1,4,3,7,8,5,6,9,10,11,12,27,28,24,26,16,15,17,18,14,13,21,20,23,19,22,29,31,30,33,35,32,34,36,37,38,39/E:(6,7)(8,9)(10,11)(12,13)(36,37)/F:m/E:m/CRV:39.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;d3;d4s13;s5d6;s7d8;s9d10;s11d12;s13;s14;s19;s15;;s20s21;s16;s23;;s27;w21s27;s17s23;s22s28;d19;d20;d22;d23;;;s26;s18d36d37s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s30;s31;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;7.8024,3.5017,0;8.6698,1.9991,0;15.6209,7.0112,0;14.7536,8.5138,0;8.673,4.0042,0;9.5403,2.5016,0;14.7503,6.5087,0;13.883,8.0113,0;1.7371,0,0;1.7358,1.0057,0;7.8052,2.5017,0;15.6181,8.0112,0;9.5464,3.5067,0;13.8769,7.0062,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;6.9391,2.0018,0;10.4126,5.0066,0;3.4735,1.0079,0;16.4842,8.5111,0;11.2787,5.5065,0;5.2069,.002,0;6.0729,.5019,0;4.3408,-.4979,0;10.4125,4.0066,0;6.939,1.0018,0;2.6037,-1.4989,0;2.5985,2.5124,0;6.0732,2.5019,0;9.5466,5.5067,0;13.5107,5.6402,0;12.511,7.3724,0;12.1448,6.0064,0;13.0108,6.5063,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;7.3691,3.7511,0;8.669,1.4991,0;16.0542,6.7617,0;14.7544,9.0138,0;8.6716,4.5042,0;9.9726,2.2502,0;14.7517,6.0087,0;13.4507,8.2626,0;3.6445,1.4777,0;3.966,.9214,0;16.2342,8.9441,0;16.7341,8.078,0;16.9172,8.761,0;11.0287,5.9395,0;11.5286,5.0734,0;5.4568,-.431,0;4.9569,.435,0;5.823,.9349,0;6.3229,.0689,0;10.8455,3.7565,0;7.372,.7517,0;

Duplicates CHEMBL5190540_p0_t1;CHEMBL5190540_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190540_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190540_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190540_p0_t1.sdf

Formula	C₂₈H₂₅N₃O₇S
MW	547.58
InChIKey	LHKLPZHGNIAJNX-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.56
logP	4.5238
PSA	156.45
MR	143.512
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.93089
PM7_Total_Energy_ev	-6578.10235
PM7_Electronic_Energy_ev	-55723.39048
PM7_Dipole_Debye	4.60643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.287
PM7_LUMO_Energy_ev	-1.445
PM7_COSMO_Area_square_ang	548.64
PM7_COSMO_Volue_cubic_ang	612.27
PM7_Electron_Affinity_ev	1.445
PM7_Ionization_Energy_ev	9.287
PM7_Energy_Gap_ev	7.842
PM7_Global_Hardness_ev	3.921
PM7_Global_Softness_ev	0.2550369803621525
PM7_Chemical_Potential_ev	-5.366
PM7_Electronigativity_ev	5.366
PM7_Back_Donation_Energy_ev	-0.98025
PM7_Electrophilicity_ev	3.6717617954603416
OPENEYE_Name	[2-[4-[2-[(~{E})-(1,4-dioxotetralin-2-ylidene)amino]ethylcarbamoyl]anilino]-2-oxo-ethyl] 4-methylbenzenesulfonate
SMILES	c1ccc2c(c1)C(=O)C(=NCCNC(=O)c3ccc(cc3)NC(=O)COS(=O)(=O)c4ccc(cc4)C)CC2=O
Canonical_SMILES	O=C(Nc1ccc(cc1)C(=O)NCC/N=C/1CC(=O)c2c(C1=O)cccc2)COS(=O)(=O)c1ccc(cc1)C
InChI	1/C28H25N3O7S/c1-18-6-12-21(13-7-18)39(36,37)38-17-26(33)31-20-10-8-19(9-11-20)28(35)30-15-14-29-24-16-25(32)22-4-2-3-5-23(22)27(24)34/h2-13H,14-17H2,1H3,(H,30,35)(H,31,33)/f/h30-31H
InChI_3D	1S/C28H25N3O7S/c1-18-6-12-21(13-7-18)39(36,37)38-17-26(33)31-20-10-8-19(9-11-20)28(35)30-15-14-29-24-16-25(32)22-4-2-3-5-23(22)27(24)34/h2-13H,14-17H2,1H3,(H,30,35)(H,31,33)/b29-24+
AuxInfo	1/1/N:25,2,1,4,3,7,8,5,6,9,10,11,12,27,28,24,26,16,15,17,18,14,13,21,20,23,19,22,29,31,30,33,35,32,34,36,37,38,39/E:(6,7)(8,9)(10,11)(12,13)(36,37)/F:m/E:m/CRV:39.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;d3;d4s13;s5d6;s7d8;s9d10;s11d12;s13;s14;s19;s15;;s20s21;s16;s23;;s27;w21s27;s17s23;s22s28;d19;d20;d22;d23;;;s26;s18d36d37s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s30;s31;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;7.8024,3.5017,0;8.6698,1.9991,0;15.6209,7.0112,0;14.7536,8.5138,0;8.673,4.0042,0;9.5403,2.5016,0;14.7503,6.5087,0;13.883,8.0113,0;1.7371,0,0;1.7358,1.0057,0;7.8052,2.5017,0;15.6181,8.0112,0;9.5464,3.5067,0;13.8769,7.0062,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;6.9391,2.0018,0;10.4126,5.0066,0;3.4735,1.0079,0;16.4842,8.5111,0;11.2787,5.5065,0;5.2069,.002,0;6.0729,.5019,0;4.3408,-.4979,0;10.4125,4.0066,0;6.939,1.0018,0;2.6037,-1.4989,0;2.5985,2.5124,0;6.0732,2.5019,0;9.5466,5.5067,0;13.5107,5.6402,0;12.511,7.3724,0;12.1448,6.0064,0;13.0108,6.5063,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;7.3691,3.7511,0;8.669,1.4991,0;16.0542,6.7617,0;14.7544,9.0138,0;8.6716,4.5042,0;9.9726,2.2502,0;14.7517,6.0087,0;13.4507,8.2626,0;3.6445,1.4777,0;3.966,.9214,0;16.2342,8.9441,0;16.7341,8.078,0;16.9172,8.761,0;11.0287,5.9395,0;11.5286,5.0734,0;5.4568,-.431,0;4.9569,.435,0;5.823,.9349,0;6.3229,.0689,0;10.8455,3.7565,0;7.372,.7517,0;
Duplicates	CHEMBL5190540_p0_t1;CHEMBL5190540_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190540_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190540_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190540_p0_t1.sdf