CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187978 (2529918)

Formula C₃₁H₂₅BrN₄O₃S

MW 613.53

InChIKey DYOXEFYFPROGDI-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.11

logP 6.7791

PSA 119.64

MR 162.559

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.94131

PM7_Total_Energy_ev -6174.2191

PM7_Electronic_Energy_ev -59193.32004

PM7_Dipole_Debye 6.60301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.766

PM7_LUMO_Energy_ev -0.99

PM7_COSMO_Area_square_ang 543.79

PM7_COSMO_Volue_cubic_ang 672.73

PM7_Electron_Affinity_ev 0.99

PM7_Ionization_Energy_ev 8.766

PM7_Energy_Gap_ev 7.776

PM7_Global_Hardness_ev 3.888

PM7_Global_Softness_ev 0.257201646090535

PM7_Chemical_Potential_ev -4.878

PM7_Electronigativity_ev 4.878

PM7_Back_Donation_Energy_ev -0.972

PM7_Electrophilicity_ev 3.0600416666666668

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

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

Canonical_SMILES Brc1ccc(cc1)NC(=O)c1cccc(c1)C(=O)N[C@H](C(=O)N(c1ccc2c(c1)ncs2)C)Cc1ccccc1

InChI 1/C31H25BrN4O3S/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,16H2,1H3,(H,34,37)(H,35,38)/f/h34-35H

InChI_3D 1S/C31H25BrN4O3S/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,16H2,1H3,(H,34,37)(H,35,38)/t27-/m0/s1

AuxInfo 1/1/N:29,1,2,3,4,7,8,5,6,13,14,10,11,9,12,30,15,16,17,20,18,19,25,22,23,21,31,24,26,27,28,40,32,33,34,35,36,37,38,39/E:(3,4)(6,7)(10,11)(12,13)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;;;d9;d10;s11;;;;s5d15;d6s15;d7s8;s16;s10d11;s9d16;s12d21;s13d14;s18;s19;;;s20;s28s30;d17s21;s22s26;s27s31;s23s28s29;d26;d27;d28;s17s24;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s29;s29;s29;s30;s30;s31;s33;s34;/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;0,1.0058,0;-.1138,5.5754,0;-1.6189,6.4385,0;.868,1.5138,0;.3863,6.4474,0;-1.1188,7.3105,0;-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;-1.1138,5.5754,0;;1.736,1.0058,0;-.1137,7.3193,0;-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;-1.6113,4.7079,0;-3.0986,.3615,0;-.8653,-.5013,0;-3.1138,5.5696,0;-1.5999,1.2297,0;-1.7335,.9975,0;2.6938,1.3169,0;.3838,8.1868,0;-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;-.4337,1.2545,0;.1368,5.1427,0;-2.1189,6.4363,0;.868,2.0138,0;.8863,6.4473,0;-1.3713,7.742,0;-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;-1.3601,4.2756,0;-3.5986,.3608,0;

Duplicates CHEMBL5187978

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187978.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187978.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187978.sdf

Formula	C₃₁H₂₅BrN₄O₃S
MW	613.53
InChIKey	DYOXEFYFPROGDI-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.11
logP	6.7791
PSA	119.64
MR	162.559
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.94131
PM7_Total_Energy_ev	-6174.2191
PM7_Electronic_Energy_ev	-59193.32004
PM7_Dipole_Debye	6.60301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.766
PM7_LUMO_Energy_ev	-0.99
PM7_COSMO_Area_square_ang	543.79
PM7_COSMO_Volue_cubic_ang	672.73
PM7_Electron_Affinity_ev	0.99
PM7_Ionization_Energy_ev	8.766
PM7_Energy_Gap_ev	7.776
PM7_Global_Hardness_ev	3.888
PM7_Global_Softness_ev	0.257201646090535
PM7_Chemical_Potential_ev	-4.878
PM7_Electronigativity_ev	4.878
PM7_Back_Donation_Energy_ev	-0.972
PM7_Electrophilicity_ev	3.0600416666666668
OPENEYE_Name	~{N}3-[(1~{S})-2-[1,3-benzothiazol-5-yl(methyl)amino]-1-benzyl-2-oxo-ethyl]-~{N}1-(4-bromophenyl)benzene-1,3-dicarboxamide
SMILES	c1ccc(cc1)CC(C(=O)N(c2ccc3c(c2)ncs3)C)NC(=O)c4cccc(c4)C(=O)Nc5ccc(cc5)Br
Canonical_SMILES	Brc1ccc(cc1)NC(=O)c1cccc(c1)C(=O)N[C@H](C(=O)N(c1ccc2c(c1)ncs2)C)Cc1ccccc1
InChI	1/C31H25BrN4O3S/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,16H2,1H3,(H,34,37)(H,35,38)/f/h34-35H
InChI_3D	1S/C31H25BrN4O3S/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,16H2,1H3,(H,34,37)(H,35,38)/t27-/m0/s1
AuxInfo	1/1/N:29,1,2,3,4,7,8,5,6,13,14,10,11,9,12,30,15,16,17,20,18,19,25,22,23,21,31,24,26,27,28,40,32,33,34,35,36,37,38,39/E:(3,4)(6,7)(10,11)(12,13)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;;;d9;d10;s11;;;;s5d15;d6s15;d7s8;s16;s10d11;s9d16;s12d21;s13d14;s18;s19;;;s20;s28s30;d17s21;s22s26;s27s31;s23s28s29;d26;d27;d28;s17s24;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s29;s29;s29;s30;s30;s31;s33;s34;/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;0,1.0058,0;-.1138,5.5754,0;-1.6189,6.4385,0;.868,1.5138,0;.3863,6.4474,0;-1.1188,7.3105,0;-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;-1.1138,5.5754,0;;1.736,1.0058,0;-.1137,7.3193,0;-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;-1.6113,4.7079,0;-3.0986,.3615,0;-.8653,-.5013,0;-3.1138,5.5696,0;-1.5999,1.2297,0;-1.7335,.9975,0;2.6938,1.3169,0;.3838,8.1868,0;-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;-.4337,1.2545,0;.1368,5.1427,0;-2.1189,6.4363,0;.868,2.0138,0;.8863,6.4473,0;-1.3713,7.742,0;-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;-1.3601,4.2756,0;-3.5986,.3608,0;
Duplicates	CHEMBL5187978
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187978.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187978.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187978.sdf