CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197964 (2540870)

Formula C₃₁H₂₇N₅O₃S

MW 549.65

InChIKey LECIOQVPQIKZAF-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.54

logP 6.18

PSA 145.66

MR 159.264

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.00883

PM7_Total_Energy_ev -6165.12721

PM7_Electronic_Energy_ev -59481.25706

PM7_Dipole_Debye 6.17715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.059

PM7_LUMO_Energy_ev -0.936

PM7_COSMO_Area_square_ang 533.01

PM7_COSMO_Volue_cubic_ang 656.42

PM7_Electron_Affinity_ev 0.936

PM7_Ionization_Energy_ev 8.059

PM7_Energy_Gap_ev 7.123

PM7_Global_Hardness_ev 3.5615

PM7_Global_Softness_ev 0.2807805699845571

PM7_Chemical_Potential_ev -4.4975

PM7_Electronigativity_ev 4.4975

PM7_Back_Donation_Energy_ev -0.890375

PM7_Electrophilicity_ev 2.8397453671205954

OPENEYE_Name ~{N}1-(4-aminophenyl)-~{N}3-[(1~{S})-2-[1,3-benzothiazol-5-yl(methyl)amino]-1-benzyl-2-oxo-ethyl]benzene-1,3-dicarboxamide

SMILES c1ccc(cc1)CC(C(=O)N(c2ccc3c(c2)ncs3)C)NC(=O)c4cccc(c4)C(=O)Nc5ccc(cc5)N

Canonical_SMILES Nc1ccc(cc1)NC(=O)c1cccc(c1)C(=O)N[C@H](C(=O)N(c1ccc2c(c1)ncs2)C)Cc1ccccc1

InChI 1/C31H27N5O3S/c1-36(25-14-15-28-26(18-25)33-19-40-28)31(39)27(16-20-6-3-2-4-7-20)35-30(38)22-9-5-8-21(17-22)29(37)34-24-12-10-23(32)11-13-24/h2-15,17-19,27H,16,32H2,1H3,(H,34,37)(H,35,38)/f/h34-35H

InChI_3D 1S/C31H27N5O3S/c1-36(25-14-15-28-26(18-25)33-19-40-28)31(39)27(16-20-6-3-2-4-7-20)35-30(38)22-9-5-8-21(17-22)29(37)34-24-12-10-23(32)11-13-24/h2-15,17-19,27H,16,32H2,1H3,(H,34,37)(H,35,38)/t27-/m0/s1

AuxInfo 1/1/N:29,1,2,3,4,7,8,5,6,9,10,11,12,13,14,30,15,16,17,20,18,19,22,23,24,21,31,25,26,27,28,33,32,34,35,36,37,38,39,40/E:(3,4)(6,7)(10,11)(12,13)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;;d9;s10;;d13;;;;s5d15;d6s15;d7s8;s16;s9d10;s11d12;s13d16;s14d21;s18;s19;;;s20;s28s30;d17s21;s22;s23s26;s27s31;s24s28s29;d26;d27;d28;s17s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s29;s29;s29;s30;s30;s31;s33;s33;s34;s35;/rC:-6.0676,-2.514,0;-5.2022,-3.0153,0;-6.0719,-1.514,0;-4.6101,2.9679,0;-4.1088,3.8332,0;-4.1062,2.0981,0;-4.3324,-2.5114,0;-5.2021,-1.0101,0;-1.1111,7.3179,0;-2.6162,8.181,0;-1.6112,6.4459,0;-3.1163,7.309,0;0,1.0058,0;.868,1.5138,0;-2.6049,2.9677,0;.868,-.4978,0;3.2858,.5023,0;-3.1088,3.8375,0;-3.1011,2.0936,0;-4.328,-1.5063,0;1.736,-.0012,0;-1.6162,8.181,0;-2.6163,6.4371,0;;1.736,1.0058,0;-2.6113,4.705,0;-2.5999,1.2283,0;-1.732,-.0025,0;-.8639,-1.5013,0;-3.4627,-1.005,0;-2.5974,-.5038,0;2.6938,-.3125,0;-1.1187,9.0485,0;-3.1138,5.5696,0;-3.0986,.3615,0;-.8653,-.5013,0;-1.6113,4.7079,0;-1.5999,1.2297,0;-1.7335,.9975,0;2.6938,1.3169,0;-6.5002,-2.7646,0;-5.2022,-3.5153,0;-6.5056,-1.2652,0;-5.1101,2.9679,0;-4.3594,4.2658,0;-4.3569,1.6654,0;-3.8998,-2.762,0;-5.2043,-.5101,0;-.6112,7.3201,0;-2.8668,8.6137,0;-1.3587,6.0144,0;-3.6163,7.3091,0;-.4337,1.2545,0;.868,2.0138,0;-2.1049,2.9699,0;.8677,-.9978,0;3.7858,.5023,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0013,0;-3.212,-1.4377,0;-3.7133,-.5724,0;-2.3467,-.9364,0;-1.3699,9.4808,0;-.6187,9.0499,0;-3.6138,5.5681,0;-3.5986,.3608,0;

Duplicates CHEMBL5197964

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197964.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197964.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197964.sdf

Formula	C₃₁H₂₇N₅O₃S
MW	549.65
InChIKey	LECIOQVPQIKZAF-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.54
logP	6.18
PSA	145.66
MR	159.264
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.00883
PM7_Total_Energy_ev	-6165.12721
PM7_Electronic_Energy_ev	-59481.25706
PM7_Dipole_Debye	6.17715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.059
PM7_LUMO_Energy_ev	-0.936
PM7_COSMO_Area_square_ang	533.01
PM7_COSMO_Volue_cubic_ang	656.42
PM7_Electron_Affinity_ev	0.936
PM7_Ionization_Energy_ev	8.059
PM7_Energy_Gap_ev	7.123
PM7_Global_Hardness_ev	3.5615
PM7_Global_Softness_ev	0.2807805699845571
PM7_Chemical_Potential_ev	-4.4975
PM7_Electronigativity_ev	4.4975
PM7_Back_Donation_Energy_ev	-0.890375
PM7_Electrophilicity_ev	2.8397453671205954
OPENEYE_Name	~{N}1-(4-aminophenyl)-~{N}3-[(1~{S})-2-[1,3-benzothiazol-5-yl(methyl)amino]-1-benzyl-2-oxo-ethyl]benzene-1,3-dicarboxamide
SMILES	c1ccc(cc1)CC(C(=O)N(c2ccc3c(c2)ncs3)C)NC(=O)c4cccc(c4)C(=O)Nc5ccc(cc5)N
Canonical_SMILES	Nc1ccc(cc1)NC(=O)c1cccc(c1)C(=O)N[C@H](C(=O)N(c1ccc2c(c1)ncs2)C)Cc1ccccc1
InChI	1/C31H27N5O3S/c1-36(25-14-15-28-26(18-25)33-19-40-28)31(39)27(16-20-6-3-2-4-7-20)35-30(38)22-9-5-8-21(17-22)29(37)34-24-12-10-23(32)11-13-24/h2-15,17-19,27H,16,32H2,1H3,(H,34,37)(H,35,38)/f/h34-35H
InChI_3D	1S/C31H27N5O3S/c1-36(25-14-15-28-26(18-25)33-19-40-28)31(39)27(16-20-6-3-2-4-7-20)35-30(38)22-9-5-8-21(17-22)29(37)34-24-12-10-23(32)11-13-24/h2-15,17-19,27H,16,32H2,1H3,(H,34,37)(H,35,38)/t27-/m0/s1
AuxInfo	1/1/N:29,1,2,3,4,7,8,5,6,9,10,11,12,13,14,30,15,16,17,20,18,19,22,23,24,21,31,25,26,27,28,33,32,34,35,36,37,38,39,40/E:(3,4)(6,7)(10,11)(12,13)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;;d9;s10;;d13;;;;s5d15;d6s15;d7s8;s16;s9d10;s11d12;s13d16;s14d21;s18;s19;;;s20;s28s30;d17s21;s22;s23s26;s27s31;s24s28s29;d26;d27;d28;s17s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s29;s29;s29;s30;s30;s31;s33;s33;s34;s35;/rC:-6.0676,-2.514,0;-5.2022,-3.0153,0;-6.0719,-1.514,0;-4.6101,2.9679,0;-4.1088,3.8332,0;-4.1062,2.0981,0;-4.3324,-2.5114,0;-5.2021,-1.0101,0;-1.1111,7.3179,0;-2.6162,8.181,0;-1.6112,6.4459,0;-3.1163,7.309,0;0,1.0058,0;.868,1.5138,0;-2.6049,2.9677,0;.868,-.4978,0;3.2858,.5023,0;-3.1088,3.8375,0;-3.1011,2.0936,0;-4.328,-1.5063,0;1.736,-.0012,0;-1.6162,8.181,0;-2.6163,6.4371,0;;1.736,1.0058,0;-2.6113,4.705,0;-2.5999,1.2283,0;-1.732,-.0025,0;-.8639,-1.5013,0;-3.4627,-1.005,0;-2.5974,-.5038,0;2.6938,-.3125,0;-1.1187,9.0485,0;-3.1138,5.5696,0;-3.0986,.3615,0;-.8653,-.5013,0;-1.6113,4.7079,0;-1.5999,1.2297,0;-1.7335,.9975,0;2.6938,1.3169,0;-6.5002,-2.7646,0;-5.2022,-3.5153,0;-6.5056,-1.2652,0;-5.1101,2.9679,0;-4.3594,4.2658,0;-4.3569,1.6654,0;-3.8998,-2.762,0;-5.2043,-.5101,0;-.6112,7.3201,0;-2.8668,8.6137,0;-1.3587,6.0144,0;-3.6163,7.3091,0;-.4337,1.2545,0;.868,2.0138,0;-2.1049,2.9699,0;.8677,-.9978,0;3.7858,.5023,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0013,0;-3.212,-1.4377,0;-3.7133,-.5724,0;-2.3467,-.9364,0;-1.3699,9.4808,0;-.6187,9.0499,0;-3.6138,5.5681,0;-3.5986,.3608,0;
Duplicates	CHEMBL5197964
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197964.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197964.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197964.sdf