CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101364_p0 (1442)

Formula C₂₁H₂₉N₃O₅S₂

MW 467.6

InChIKey AJTVZVMSGMQPCL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 4.8467

PSA 121.57

MR 125.224

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.24207

PM7_Total_Energy_ev -5358.05328

PM7_Electronic_Energy_ev -49211.80263

PM7_Dipole_Debye 8.80614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.693

PM7_LUMO_Energy_ev -0.041

PM7_COSMO_Area_square_ang 414.32

PM7_COSMO_Volue_cubic_ang 565.82

PM7_Electron_Affinity_ev 0.041

PM7_Ionization_Energy_ev 8.693

PM7_Energy_Gap_ev 8.652

PM7_Global_Hardness_ev 4.326

PM7_Global_Softness_ev 0.2311604253351826

PM7_Chemical_Potential_ev -4.367

PM7_Electronigativity_ev 4.367

PM7_Back_Donation_Energy_ev -1.0815

PM7_Electrophilicity_ev 2.2041942903374943

OPENEYE_Name ~{N}-[4-[2-[allyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide

SMILES c1cc(ccc1CCN(CC=C)CCOc2ccc(cc2)NS(=O)(=O)C)NS(=O)(=O)C

Canonical_SMILES C=CCN(CCc1ccc(cc1)NS(=O)(=O)C)CCOc1ccc(cc1)NS(=O)(=O)C

InChI 1/C21H29N3O5S2/c1-4-14-24(15-13-18-5-7-19(8-6-18)22-30(2,25)26)16-17-29-21-11-9-20(10-12-21)23-31(3,27)28/h4-12,22-23H,1,13-17H2,2-3H3

InChI_3D 1S/C21H29N3O5S2/c1-4-14-24(15-13-18-5-7-19(8-6-18)22-30(2,25)26)16-17-29-21-11-9-20(10-12-21)23-31(3,27)28/h4-12,22-23H,1,13-17H2,2-3H3

AuxInfo 1/0/N:13,15,16,14,1,2,3,4,5,6,7,8,17,18,19,20,21,9,10,11,12,22,23,24,25,26,27,28,29,30,31/E:(5,6)(7,8)(9,10)(11,12)(25,26)(27,28)/CRV:30.6,31.6/rA:60cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;d13;;;s9;s14;s17;;s20;s10;s11;s18s19s20;;;;;s12s21;s15s22d25d26;s16s23d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7306,-7.0129,0;3.4656,-7.0129,0;1.7306,-6.0077,0;3.4656,-6.0077,0;;0,2.0104,0;2.5981,-7.5104,0;2.5981,-5.5,0;-2.5981,-3.5,0;-1.7321,-4,0;-1.7321,4.7604,0;2.9641,-10.6264,0;0,-1,0;-.866,-3.5,0;0,-2,0;.866,-3.5,0;1.7321,-4,0;0,3.7604,0;2.5981,-9.2604,0;0,-3,0;-.366,5.1264,0;-1.366,3.3944,0;3.9641,-8.8944,0;4.3301,-10.2604,0;2.5981,-4.5,0;-.866,4.2604,0;3.4641,-9.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2979,-7.2635,0;3.8982,-7.2635,0;1.2968,-5.759,0;3.8993,-5.759,0;-3.0311,-3.75,0;-2.5981,-3,0;-1.7321,-4.5,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;3.3971,-10.8764,0;2.5311,-10.3764,0;2.7141,-11.0594,0;.5,-1,0;-.5,-1,0;-1.116,-3.067,0;-.616,-3.933,0;.5,-2,0;-.5,-2,0;.616,-3.933,0;1.116,-3.067,0;1.9821,-3.567,0;1.4821,-4.433,0;.433,4.0104,0;2.1651,-9.5104,0;

Duplicates CHEMBL101364_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101364_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101364_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101364_p0.sdf

Formula	C₂₁H₂₉N₃O₅S₂
MW	467.6
InChIKey	AJTVZVMSGMQPCL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	4.8467
PSA	121.57
MR	125.224
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.24207
PM7_Total_Energy_ev	-5358.05328
PM7_Electronic_Energy_ev	-49211.80263
PM7_Dipole_Debye	8.80614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.693
PM7_LUMO_Energy_ev	-0.041
PM7_COSMO_Area_square_ang	414.32
PM7_COSMO_Volue_cubic_ang	565.82
PM7_Electron_Affinity_ev	0.041
PM7_Ionization_Energy_ev	8.693
PM7_Energy_Gap_ev	8.652
PM7_Global_Hardness_ev	4.326
PM7_Global_Softness_ev	0.2311604253351826
PM7_Chemical_Potential_ev	-4.367
PM7_Electronigativity_ev	4.367
PM7_Back_Donation_Energy_ev	-1.0815
PM7_Electrophilicity_ev	2.2041942903374943
OPENEYE_Name	~{N}-[4-[2-[allyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide
SMILES	c1cc(ccc1CCN(CC=C)CCOc2ccc(cc2)NS(=O)(=O)C)NS(=O)(=O)C
Canonical_SMILES	C=CCN(CCc1ccc(cc1)NS(=O)(=O)C)CCOc1ccc(cc1)NS(=O)(=O)C
InChI	1/C21H29N3O5S2/c1-4-14-24(15-13-18-5-7-19(8-6-18)22-30(2,25)26)16-17-29-21-11-9-20(10-12-21)23-31(3,27)28/h4-12,22-23H,1,13-17H2,2-3H3
InChI_3D	1S/C21H29N3O5S2/c1-4-14-24(15-13-18-5-7-19(8-6-18)22-30(2,25)26)16-17-29-21-11-9-20(10-12-21)23-31(3,27)28/h4-12,22-23H,1,13-17H2,2-3H3
AuxInfo	1/0/N:13,15,16,14,1,2,3,4,5,6,7,8,17,18,19,20,21,9,10,11,12,22,23,24,25,26,27,28,29,30,31/E:(5,6)(7,8)(9,10)(11,12)(25,26)(27,28)/CRV:30.6,31.6/rA:60cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;d13;;;s9;s14;s17;;s20;s10;s11;s18s19s20;;;;;s12s21;s15s22d25d26;s16s23d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7306,-7.0129,0;3.4656,-7.0129,0;1.7306,-6.0077,0;3.4656,-6.0077,0;;0,2.0104,0;2.5981,-7.5104,0;2.5981,-5.5,0;-2.5981,-3.5,0;-1.7321,-4,0;-1.7321,4.7604,0;2.9641,-10.6264,0;0,-1,0;-.866,-3.5,0;0,-2,0;.866,-3.5,0;1.7321,-4,0;0,3.7604,0;2.5981,-9.2604,0;0,-3,0;-.366,5.1264,0;-1.366,3.3944,0;3.9641,-8.8944,0;4.3301,-10.2604,0;2.5981,-4.5,0;-.866,4.2604,0;3.4641,-9.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2979,-7.2635,0;3.8982,-7.2635,0;1.2968,-5.759,0;3.8993,-5.759,0;-3.0311,-3.75,0;-2.5981,-3,0;-1.7321,-4.5,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;3.3971,-10.8764,0;2.5311,-10.3764,0;2.7141,-11.0594,0;.5,-1,0;-.5,-1,0;-1.116,-3.067,0;-.616,-3.933,0;.5,-2,0;-.5,-2,0;.616,-3.933,0;1.116,-3.067,0;1.9821,-3.567,0;1.4821,-4.433,0;.433,4.0104,0;2.1651,-9.5104,0;
Duplicates	CHEMBL101364_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101364_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101364_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101364_p0.sdf