CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104173_s0_p0_t0 (4316)

Formula C₃₀H₃₇N₃O₄S₂

MW 567.76

InChIKey ABPFMMHICSXWDB-HZWNYAAJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.1

logP 6.9916

PSA 144.04

MR 162.686

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.46772

PM7_Total_Energy_ev -6277.36309

PM7_Electronic_Energy_ev -64151.0818

PM7_Dipole_Debye 6.89739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.975

PM7_LUMO_Energy_ev -1.184

PM7_COSMO_Area_square_ang 542.87

PM7_COSMO_Volue_cubic_ang 702.45

PM7_Electron_Affinity_ev 1.184

PM7_Ionization_Energy_ev 8.975

PM7_Energy_Gap_ev 7.791

PM7_Global_Hardness_ev 3.8955

PM7_Global_Softness_ev 0.2567064561673726

PM7_Chemical_Potential_ev -5.0795

PM7_Electronigativity_ev 5.0795

PM7_Back_Donation_Energy_ev -0.973875

PM7_Electrophilicity_ev 3.3116827429084843

OPENEYE_Name [(2~{S})-2-[(4-~{tert}-butylphenyl)methyl]-3-[[(~{Z})-~{N}-[[4-(methanesulfonamido)phenyl]methyl]-~{C}-sulfanyl-carbonimidoyl]amino]propyl] benzoate

SMILES c1ccc(cc1)C(=O)OCC(Cc2ccc(cc2)C(C)(C)C)CNC(=NCc3ccc(cc3)NS(=O)(=O)C)S

Canonical_SMILES S/C(=NCc1ccc(cc1)NS(=O)(=O)C)/NC[C@H](Cc1ccc(cc1)C(C)(C)C)COC(=O)c1ccccc1

InChI 1/C30H37N3O4S2/c1-30(2,3)26-14-10-22(11-15-26)18-24(21-37-28(34)25-8-6-5-7-9-25)20-32-29(38)31-19-23-12-16-27(17-13-23)33-39(4,35)36/h5-17,24,33H,18-21H2,1-4H3,(H2,31,32,38)/f/h32,38H

InChI_3D 1S/C30H37N3O4S2/c1-30(2,3)26-14-10-22(11-15-26)18-24(21-37-28(34)25-8-6-5-7-9-25)20-32-29(38)31-19-23-12-16-27(17-13-23)33-39(4,35)36/h5-17,24,33H,18-21H2,1-4H3,(H2,31,32,38)/t24-/m0/s1

AuxInfo 1/1/N:21,22,23,24,1,2,3,4,5,6,7,10,11,8,9,12,13,25,26,27,28,15,16,29,14,17,18,19,20,30,31,33,32,34,35,36,37,38,39/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(35,36)/F:m/E:m/CRV:39.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;d4s5;s6d7;s10d11;s8d9;s12d13;s14;;;;;;s15;s16;;;s25s27s28;s17s21s22s23;w20s26;s18;s20s27;d19;;;s19s28;s20;s24s32d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s32;s33;s38;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3635,4.6429,0;-3.3635,6.3779,0;-4.3687,4.6429,0;-4.3687,6.3779,0;2.5952,9.5104,0;3.4627,8.0079,0;3.4657,10.013,0;4.3332,8.5105,0;0,2.0104,0;-2.866,5.5104,0;2.5981,8.5104,0;-4.8764,5.5104,0;4.3391,9.5156,0;0,3.0104,0;0,8.0104,0;-6.6264,4.5104,0;-6.6264,6.5104,0;-7.6264,5.5104,0;5.8547,12.3906,0;-1.866,5.5104,0;1.7321,8.0104,0;-.866,6.5104,0;-.866,4.5104,0;-.866,5.5104,0;-6.6264,5.5104,0;.866,7.5104,0;5.8547,10.3906,0;-.866,7.5104,0;.866,3.5104,0;6.8547,11.3906,0;4.8547,11.3906,0;-.866,3.5104,0;0,9.0104,0;5.8547,11.3906,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.1129,4.2103,0;-3.1129,6.8105,0;-4.6174,4.2092,0;-4.6174,6.8116,0;2.1618,9.7598,0;3.4619,7.5079,0;3.4642,10.513,0;4.7655,8.2592,0;-6.1264,4.5104,0;-7.1264,4.5104,0;-6.6264,4.0104,0;-7.1264,6.5104,0;-6.1264,6.5104,0;-6.6264,7.0104,0;-7.6264,5.0104,0;-7.6264,6.0104,0;-8.1264,5.5104,0;5.3547,12.3906,0;6.3547,12.3906,0;5.8547,12.8906,0;-1.866,6.0104,0;-1.866,5.0104,0;1.9821,7.5774,0;1.4821,8.4434,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,4.5104,0;-1.366,4.5104,0;-.366,5.5104,0;6.2877,10.1406,0;-1.299,7.7604,0;.433,9.2604,0;

Duplicates CHEMBL104173_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104173_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104173_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104173_s0_p0_t0.sdf

Formula	C₃₀H₃₇N₃O₄S₂
MW	567.76
InChIKey	ABPFMMHICSXWDB-HZWNYAAJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.1
logP	6.9916
PSA	144.04
MR	162.686
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.46772
PM7_Total_Energy_ev	-6277.36309
PM7_Electronic_Energy_ev	-64151.0818
PM7_Dipole_Debye	6.89739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.975
PM7_LUMO_Energy_ev	-1.184
PM7_COSMO_Area_square_ang	542.87
PM7_COSMO_Volue_cubic_ang	702.45
PM7_Electron_Affinity_ev	1.184
PM7_Ionization_Energy_ev	8.975
PM7_Energy_Gap_ev	7.791
PM7_Global_Hardness_ev	3.8955
PM7_Global_Softness_ev	0.2567064561673726
PM7_Chemical_Potential_ev	-5.0795
PM7_Electronigativity_ev	5.0795
PM7_Back_Donation_Energy_ev	-0.973875
PM7_Electrophilicity_ev	3.3116827429084843
OPENEYE_Name	[(2~{S})-2-[(4-~{tert}-butylphenyl)methyl]-3-[[(~{Z})-~{N}-[[4-(methanesulfonamido)phenyl]methyl]-~{C}-sulfanyl-carbonimidoyl]amino]propyl] benzoate
SMILES	c1ccc(cc1)C(=O)OCC(Cc2ccc(cc2)C(C)(C)C)CNC(=NCc3ccc(cc3)NS(=O)(=O)C)S
Canonical_SMILES	S/C(=NCc1ccc(cc1)NS(=O)(=O)C)/NC[C@H](Cc1ccc(cc1)C(C)(C)C)COC(=O)c1ccccc1
InChI	1/C30H37N3O4S2/c1-30(2,3)26-14-10-22(11-15-26)18-24(21-37-28(34)25-8-6-5-7-9-25)20-32-29(38)31-19-23-12-16-27(17-13-23)33-39(4,35)36/h5-17,24,33H,18-21H2,1-4H3,(H2,31,32,38)/f/h32,38H
InChI_3D	1S/C30H37N3O4S2/c1-30(2,3)26-14-10-22(11-15-26)18-24(21-37-28(34)25-8-6-5-7-9-25)20-32-29(38)31-19-23-12-16-27(17-13-23)33-39(4,35)36/h5-17,24,33H,18-21H2,1-4H3,(H2,31,32,38)/t24-/m0/s1
AuxInfo	1/1/N:21,22,23,24,1,2,3,4,5,6,7,10,11,8,9,12,13,25,26,27,28,15,16,29,14,17,18,19,20,30,31,33,32,34,35,36,37,38,39/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(35,36)/F:m/E:m/CRV:39.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;d4s5;s6d7;s10d11;s8d9;s12d13;s14;;;;;;s15;s16;;;s25s27s28;s17s21s22s23;w20s26;s18;s20s27;d19;;;s19s28;s20;s24s32d35d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s32;s33;s38;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3635,4.6429,0;-3.3635,6.3779,0;-4.3687,4.6429,0;-4.3687,6.3779,0;2.5952,9.5104,0;3.4627,8.0079,0;3.4657,10.013,0;4.3332,8.5105,0;0,2.0104,0;-2.866,5.5104,0;2.5981,8.5104,0;-4.8764,5.5104,0;4.3391,9.5156,0;0,3.0104,0;0,8.0104,0;-6.6264,4.5104,0;-6.6264,6.5104,0;-7.6264,5.5104,0;5.8547,12.3906,0;-1.866,5.5104,0;1.7321,8.0104,0;-.866,6.5104,0;-.866,4.5104,0;-.866,5.5104,0;-6.6264,5.5104,0;.866,7.5104,0;5.8547,10.3906,0;-.866,7.5104,0;.866,3.5104,0;6.8547,11.3906,0;4.8547,11.3906,0;-.866,3.5104,0;0,9.0104,0;5.8547,11.3906,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.1129,4.2103,0;-3.1129,6.8105,0;-4.6174,4.2092,0;-4.6174,6.8116,0;2.1618,9.7598,0;3.4619,7.5079,0;3.4642,10.513,0;4.7655,8.2592,0;-6.1264,4.5104,0;-7.1264,4.5104,0;-6.6264,4.0104,0;-7.1264,6.5104,0;-6.1264,6.5104,0;-6.6264,7.0104,0;-7.6264,5.0104,0;-7.6264,6.0104,0;-8.1264,5.5104,0;5.3547,12.3906,0;6.3547,12.3906,0;5.8547,12.8906,0;-1.866,6.0104,0;-1.866,5.0104,0;1.9821,7.5774,0;1.4821,8.4434,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,4.5104,0;-1.366,4.5104,0;-.366,5.5104,0;6.2877,10.1406,0;-1.299,7.7604,0;.433,9.2604,0;
Duplicates	CHEMBL104173_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104173_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104173_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104173_s0_p0_t0.sdf