CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101888_p0 (2030)

Formula C₂₉H₃₂N₂O₅S₂

MW 552.7

InChIKey NJYGPQQBKCQBKA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.02

logP 6.8507

PSA 100.75

MR 153.673

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.74233

PM7_Total_Energy_ev -6195.15844

PM7_Electronic_Energy_ev -59948.25436

PM7_Dipole_Debye 3.04887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.436

PM7_LUMO_Energy_ev -0.63

PM7_COSMO_Area_square_ang 514.09

PM7_COSMO_Volue_cubic_ang 651.85

PM7_Electron_Affinity_ev 0.63

PM7_Ionization_Energy_ev 8.436

PM7_Energy_Gap_ev 7.806

PM7_Global_Hardness_ev 3.903

PM7_Global_Softness_ev 0.25621316935690497

PM7_Chemical_Potential_ev -4.533

PM7_Electronigativity_ev 4.533

PM7_Back_Donation_Energy_ev -0.97575

PM7_Electrophilicity_ev 2.6323455034588776

OPENEYE_Name ~{N}-[4-[2-[benzyl-[2-(1-naphthyloxy)ethyl]amino]ethyl]phenyl]-~{N}-methylsulfonyl-methanesulfonamide

SMILES c1ccc(cc1)CN(CCc2ccc(cc2)N(S(=O)(=O)C)S(=O)(=O)C)CCOc3cccc4c3cccc4

Canonical_SMILES CS(=O)(=O)N(S(=O)(=O)C)c1ccc(cc1)CCN(Cc1ccccc1)CCOc1cccc2c1cccc2

InChI 1/C29H32N2O5S2/c1-37(32,33)31(38(2,34)35)27-17-15-24(16-18-27)19-20-30(23-25-9-4-3-5-10-25)21-22-36-29-14-8-12-26-11-6-7-13-28(26)29/h3-18H,19-23H2,1-2H3

InChI_3D 1S/C29H32N2O5S2/c1-37(32,33)31(38(2,34)35)27-17-15-24(16-18-27)19-20-30(23-25-9-4-3-5-10-25)21-22-36-29-14-8-12-26-11-6-7-13-28(26)29/h3-18H,19-23H2,1-2H3

AuxInfo 1/0/N:23,24,1,4,5,2,3,6,10,11,7,9,8,16,12,13,14,15,25,27,28,29,26,19,20,17,21,18,22,31,30,32,33,34,35,36,37,38/E:(1,2)(4,5)(9,10)(15,16)(17,18)(32,33,34,35)(37,38)/CRV:37.6,38.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;;;d12;s13;s6;d7s9;d8s17;s12d13;d10s11;s14d15;d16s18;;;s19;s20;s25;;s28;s21;s26s27s28;;;;;s22s29;s23s30d32d33;s24s30d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:-3.4713,1.991,0;;0,1.0057,0;-3.4769,2.991,0;-2.6053,1.4908,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;-2.6077,3.4959,0;-1.7362,1.9957,0;-.8804,7.5006,0;.8546,7.5053,0;-.8831,8.5058,0;.8519,8.5105,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;-.0116,7.0054,0;-1.7329,3.0008,0;-.0169,9.0158,0;2.6012,1.5124,0;-1.7543,11.0112,0;1.7098,11.0205,0;-.0089,6.0054,0;-.8682,3.5031,0;-.0062,5.0054,0;.8638,3.5078,0;1.7312,3.0101,0;-.0196,10.0158,0;-.0035,4.0055,0;-.3893,11.3809,0;-1.3846,9.6462,0;1.3474,9.6535,0;.3428,11.3828,0;2.5985,2.5124,0;-.887,10.5135,0;.8451,10.5181,0;-3.9036,1.7398,0;-.4327,-.2506,0;-.4337,1.2544,0;-3.9109,3.2392,0;-2.6047,.9908,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;-2.6105,3.9959,0;-1.3032,1.7456,0;-1.3124,7.2488,0;1.2879,7.2558,0;-1.3175,8.7534,0;1.285,8.7603,0;3.9064,1.258,0;-2.0032,10.5775,0;-1.5055,11.4449,0;-2.188,11.26,0;1.4586,11.4528,0;1.9609,10.5881,0;2.1421,11.2716,0;.4911,6.0068,0;-.5089,6.0041,0;-1.1194,3.9355,0;-.6171,3.0708,0;.4938,5.0068,0;-.5062,5.0041,0;.615,3.0741,0;1.1127,3.9414,0;1.98,3.4438,0;1.4823,2.5764,0;

Duplicates CHEMBL101888_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101888_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101888_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101888_p0.sdf

Formula	C₂₉H₃₂N₂O₅S₂
MW	552.7
InChIKey	NJYGPQQBKCQBKA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.02
logP	6.8507
PSA	100.75
MR	153.673
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.74233
PM7_Total_Energy_ev	-6195.15844
PM7_Electronic_Energy_ev	-59948.25436
PM7_Dipole_Debye	3.04887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.436
PM7_LUMO_Energy_ev	-0.63
PM7_COSMO_Area_square_ang	514.09
PM7_COSMO_Volue_cubic_ang	651.85
PM7_Electron_Affinity_ev	0.63
PM7_Ionization_Energy_ev	8.436
PM7_Energy_Gap_ev	7.806
PM7_Global_Hardness_ev	3.903
PM7_Global_Softness_ev	0.25621316935690497
PM7_Chemical_Potential_ev	-4.533
PM7_Electronigativity_ev	4.533
PM7_Back_Donation_Energy_ev	-0.97575
PM7_Electrophilicity_ev	2.6323455034588776
OPENEYE_Name	~{N}-[4-[2-[benzyl-[2-(1-naphthyloxy)ethyl]amino]ethyl]phenyl]-~{N}-methylsulfonyl-methanesulfonamide
SMILES	c1ccc(cc1)CN(CCc2ccc(cc2)N(S(=O)(=O)C)S(=O)(=O)C)CCOc3cccc4c3cccc4
Canonical_SMILES	CS(=O)(=O)N(S(=O)(=O)C)c1ccc(cc1)CCN(Cc1ccccc1)CCOc1cccc2c1cccc2
InChI	1/C29H32N2O5S2/c1-37(32,33)31(38(2,34)35)27-17-15-24(16-18-27)19-20-30(23-25-9-4-3-5-10-25)21-22-36-29-14-8-12-26-11-6-7-13-28(26)29/h3-18H,19-23H2,1-2H3
InChI_3D	1S/C29H32N2O5S2/c1-37(32,33)31(38(2,34)35)27-17-15-24(16-18-27)19-20-30(23-25-9-4-3-5-10-25)21-22-36-29-14-8-12-26-11-6-7-13-28(26)29/h3-18H,19-23H2,1-2H3
AuxInfo	1/0/N:23,24,1,4,5,2,3,6,10,11,7,9,8,16,12,13,14,15,25,27,28,29,26,19,20,17,21,18,22,31,30,32,33,34,35,36,37,38/E:(1,2)(4,5)(9,10)(15,16)(17,18)(32,33,34,35)(37,38)/CRV:37.6,38.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;;;d12;s13;s6;d7s9;d8s17;s12d13;d10s11;s14d15;d16s18;;;s19;s20;s25;;s28;s21;s26s27s28;;;;;s22s29;s23s30d32d33;s24s30d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:-3.4713,1.991,0;;0,1.0057,0;-3.4769,2.991,0;-2.6053,1.4908,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;-2.6077,3.4959,0;-1.7362,1.9957,0;-.8804,7.5006,0;.8546,7.5053,0;-.8831,8.5058,0;.8519,8.5105,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;-.0116,7.0054,0;-1.7329,3.0008,0;-.0169,9.0158,0;2.6012,1.5124,0;-1.7543,11.0112,0;1.7098,11.0205,0;-.0089,6.0054,0;-.8682,3.5031,0;-.0062,5.0054,0;.8638,3.5078,0;1.7312,3.0101,0;-.0196,10.0158,0;-.0035,4.0055,0;-.3893,11.3809,0;-1.3846,9.6462,0;1.3474,9.6535,0;.3428,11.3828,0;2.5985,2.5124,0;-.887,10.5135,0;.8451,10.5181,0;-3.9036,1.7398,0;-.4327,-.2506,0;-.4337,1.2544,0;-3.9109,3.2392,0;-2.6047,.9908,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;-2.6105,3.9959,0;-1.3032,1.7456,0;-1.3124,7.2488,0;1.2879,7.2558,0;-1.3175,8.7534,0;1.285,8.7603,0;3.9064,1.258,0;-2.0032,10.5775,0;-1.5055,11.4449,0;-2.188,11.26,0;1.4586,11.4528,0;1.9609,10.5881,0;2.1421,11.2716,0;.4911,6.0068,0;-.5089,6.0041,0;-1.1194,3.9355,0;-.6171,3.0708,0;.4938,5.0068,0;-.5062,5.0041,0;.615,3.0741,0;1.1127,3.9414,0;1.98,3.4438,0;1.4823,2.5764,0;
Duplicates	CHEMBL101888_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101888_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101888_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101888_p0.sdf