CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107115_s0_p0_t0 (7562)

Formula C₂₇H₃₉N₃O₄S₂

MW 533.74

InChIKey KCKPPZGMDMBRQY-JNJPEOLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 76

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 1

XLogP3 0

XLogP 4.89

logP 6.0388

PSA 144.04

MR 150.876

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.10904

PM7_Total_Energy_ev -5936.68231

PM7_Electronic_Energy_ev -59780.15714

PM7_Dipole_Debye 6.69005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.973

PM7_LUMO_Energy_ev -1.166

PM7_COSMO_Area_square_ang 517.63

PM7_COSMO_Volue_cubic_ang 678.64

PM7_Electron_Affinity_ev 1.166

PM7_Ionization_Energy_ev 8.973

PM7_Energy_Gap_ev 7.807

PM7_Global_Hardness_ev 3.9035

PM7_Global_Softness_ev 0.2561803509670808

PM7_Chemical_Potential_ev -5.0695

PM7_Electronigativity_ev 5.0695

PM7_Back_Donation_Energy_ev -0.975875

PM7_Electrophilicity_ev 3.2918957666197004

OPENEYE_Name [(2~{R})-2-[(3,4-dimethylphenyl)methyl]-3-[[(~{Z})-~{N}-[[4-(methanesulfonamidomethyl)phenyl]methyl]-~{C}-sulfanyl-carbonimidoyl]amino]propyl] 2,2-dimethylpropanoate

SMILES c1cc(ccc1CN=C(NCC(Cc2ccc(c(c2)C)C)COC(=O)C(C)(C)C)S)CNS(=O)(=O)C

Canonical_SMILES S/C(=NCc1ccc(cc1)CNS(=O)(=O)C)/NC[C@@H](Cc1ccc(c(c1)C)C)COC(=O)C(C)(C)C

InChI 1/C27H39N3O4S2/c1-19-7-8-23(13-20(19)2)14-24(18-34-25(31)27(3,4)5)16-29-26(35)28-15-21-9-11-22(12-10-21)17-30-36(6,32)33/h7-13,24,30H,14-18H2,1-6H3,(H2,28,29,35)/f/h29,35H

InChI_3D 1S/C27H39N3O4S2/c1-19-7-8-23(13-20(19)2)14-24(18-34-25(31)27(3,4)5)16-29-26(35)28-15-21-9-11-22(12-10-21)17-30-36(6,32)33/h7-13,24,30H,14-18H2,1-6H3,(H2,28,29,35)/t24-/m1/s1

AuxInfo 1/1/N:15,16,17,18,19,20,6,5,1,2,3,4,7,21,22,24,23,25,11,12,8,9,10,26,13,14,27,28,29,30,31,32,33,34,35,36/E:(3,4,5)(9,10)(11,12)(32,33)/F:m/E:m/CRV:36.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;;;s11;s12;;;;;s10;s8;s9;;;s21s24s25;s13s17s18s19;w14s22;s14s24;s23;d13;;;s13s25;s14;s20s30d32d33;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s30;s35;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.134,-6.2335,0;1.6378,-7.0974,0;-.3674,-7.1033,0;;0,2.0104,0;.134,-6.2321,0;1.1365,-7.9686,0;.1313,-7.976,0;-3.4641,-5,0;.866,-2.5,0;1.6403,-8.8324,0;-.3674,-8.8428,0;-2.4641,-4,0;-4.4641,-4,0;-3.4641,-3,0;-1.7321,5.0104,0;-.366,-5.366,0;0,-1,0;0,3.0104,0;0,-4,0;-1.732,-5,0;-.866,-4.5,0;-3.4641,-4,0;0,-2,0;.866,-3.5,0;0,4.0104,0;-4.3301,-5.5,0;-.366,5.3764,0;-1.366,3.6444,0;-2.5981,-5.5,0;1.7321,-2,0;-.866,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3834,-5.8001,0;2.1378,-7.0959,0;-.8674,-7.1026,0;2.0722,-8.5805,0;1.2083,-9.0843,0;1.8922,-9.2644,0;.066,-9.0921,0;-.8008,-8.5934,0;-.6168,-9.2761,0;-2.4641,-3.5,0;-2.4641,-4.5,0;-1.9641,-4,0;-4.4641,-3.5,0;-4.4641,-4.5,0;-4.9641,-4,0;-2.9641,-3,0;-3.9641,-3,0;-3.4641,-2.5,0;-1.9821,4.5774,0;-1.4821,5.4434,0;-2.1651,5.2604,0;.067,-5.116,0;-.799,-5.616,0;-.5,-1,0;.5,-1,0;-.5,3.0104,0;.5,3.0104,0;.25,-4.433,0;-.25,-3.567,0;-1.482,-5.433,0;-1.982,-4.567,0;-1.116,-4.067,0;1.299,-3.75,0;.433,4.2604,0;1.7321,-1.5,0;

Duplicates CHEMBL107115_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107115_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107115_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107115_s0_p0_t0.sdf

Formula	C₂₇H₃₉N₃O₄S₂
MW	533.74
InChIKey	KCKPPZGMDMBRQY-JNJPEOLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	76
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	1
XLogP3	0
XLogP	4.89
logP	6.0388
PSA	144.04
MR	150.876
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.10904
PM7_Total_Energy_ev	-5936.68231
PM7_Electronic_Energy_ev	-59780.15714
PM7_Dipole_Debye	6.69005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.973
PM7_LUMO_Energy_ev	-1.166
PM7_COSMO_Area_square_ang	517.63
PM7_COSMO_Volue_cubic_ang	678.64
PM7_Electron_Affinity_ev	1.166
PM7_Ionization_Energy_ev	8.973
PM7_Energy_Gap_ev	7.807
PM7_Global_Hardness_ev	3.9035
PM7_Global_Softness_ev	0.2561803509670808
PM7_Chemical_Potential_ev	-5.0695
PM7_Electronigativity_ev	5.0695
PM7_Back_Donation_Energy_ev	-0.975875
PM7_Electrophilicity_ev	3.2918957666197004
OPENEYE_Name	[(2~{R})-2-[(3,4-dimethylphenyl)methyl]-3-[[(~{Z})-~{N}-[[4-(methanesulfonamidomethyl)phenyl]methyl]-~{C}-sulfanyl-carbonimidoyl]amino]propyl] 2,2-dimethylpropanoate
SMILES	c1cc(ccc1CN=C(NCC(Cc2ccc(c(c2)C)C)COC(=O)C(C)(C)C)S)CNS(=O)(=O)C
Canonical_SMILES	S/C(=NCc1ccc(cc1)CNS(=O)(=O)C)/NC[C@@H](Cc1ccc(c(c1)C)C)COC(=O)C(C)(C)C
InChI	1/C27H39N3O4S2/c1-19-7-8-23(13-20(19)2)14-24(18-34-25(31)27(3,4)5)16-29-26(35)28-15-21-9-11-22(12-10-21)17-30-36(6,32)33/h7-13,24,30H,14-18H2,1-6H3,(H2,28,29,35)/f/h29,35H
InChI_3D	1S/C27H39N3O4S2/c1-19-7-8-23(13-20(19)2)14-24(18-34-25(31)27(3,4)5)16-29-26(35)28-15-21-9-11-22(12-10-21)17-30-36(6,32)33/h7-13,24,30H,14-18H2,1-6H3,(H2,28,29,35)/t24-/m1/s1
AuxInfo	1/1/N:15,16,17,18,19,20,6,5,1,2,3,4,7,21,22,24,23,25,11,12,8,9,10,26,13,14,27,28,29,30,31,32,33,34,35,36/E:(3,4,5)(9,10)(11,12)(32,33)/F:m/E:m/CRV:36.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;s7d11;;;s11;s12;;;;;s10;s8;s9;;;s21s24s25;s13s17s18s19;w14s22;s14s24;s23;d13;;;s13s25;s14;s20s30d32d33;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;s30;s35;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.134,-6.2335,0;1.6378,-7.0974,0;-.3674,-7.1033,0;;0,2.0104,0;.134,-6.2321,0;1.1365,-7.9686,0;.1313,-7.976,0;-3.4641,-5,0;.866,-2.5,0;1.6403,-8.8324,0;-.3674,-8.8428,0;-2.4641,-4,0;-4.4641,-4,0;-3.4641,-3,0;-1.7321,5.0104,0;-.366,-5.366,0;0,-1,0;0,3.0104,0;0,-4,0;-1.732,-5,0;-.866,-4.5,0;-3.4641,-4,0;0,-2,0;.866,-3.5,0;0,4.0104,0;-4.3301,-5.5,0;-.366,5.3764,0;-1.366,3.6444,0;-2.5981,-5.5,0;1.7321,-2,0;-.866,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3834,-5.8001,0;2.1378,-7.0959,0;-.8674,-7.1026,0;2.0722,-8.5805,0;1.2083,-9.0843,0;1.8922,-9.2644,0;.066,-9.0921,0;-.8008,-8.5934,0;-.6168,-9.2761,0;-2.4641,-3.5,0;-2.4641,-4.5,0;-1.9641,-4,0;-4.4641,-3.5,0;-4.4641,-4.5,0;-4.9641,-4,0;-2.9641,-3,0;-3.9641,-3,0;-3.4641,-2.5,0;-1.9821,4.5774,0;-1.4821,5.4434,0;-2.1651,5.2604,0;.067,-5.116,0;-.799,-5.616,0;-.5,-1,0;.5,-1,0;-.5,3.0104,0;.5,3.0104,0;.25,-4.433,0;-.25,-3.567,0;-1.482,-5.433,0;-1.982,-4.567,0;-1.116,-4.067,0;1.299,-3.75,0;.433,4.2604,0;1.7321,-1.5,0;
Duplicates	CHEMBL107115_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107115_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107115_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107115_s0_p0_t0.sdf