CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102813_p7 (2927)

Formula C₂₅H₃₀N₃O₅S

MW 484.59

InChIKey OFJBFKQSUVELST-ZCIGPZBGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 3.2488

PSA 140.72

MR 133.313

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.53605

PM7_Total_Energy_ev -5681.05052

PM7_Electronic_Energy_ev -54489.44255

PM7_Dipole_Debye 14.97869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.246

PM7_LUMO_Energy_ev -3.701

PM7_COSMO_Area_square_ang 450.21

PM7_COSMO_Volue_cubic_ang 575.81

PM7_Electron_Affinity_ev 3.701

PM7_Ionization_Energy_ev 11.246

PM7_Energy_Gap_ev 7.545

PM7_Global_Hardness_ev 3.7725

PM7_Global_Softness_ev 0.26507620941020543

PM7_Chemical_Potential_ev -7.4735

PM7_Electronigativity_ev 7.4735

PM7_Back_Donation_Energy_ev -0.943125

PM7_Electrophilicity_ev 7.402677567925779

OPENEYE_Name [(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]-[(1~{R})-1-[4-(methylcarbamoyl)phenyl]-2-phenyl-ethyl]ammonium

SMILES c1ccc(cc1)CC(c2ccc(cc2)C(=O)NC)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES CNC(=O)c1ccc(cc1)[C@@H](Cc1ccccc1)[NH2+]C[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O

InChI 1/C25H29N3O5S/c1-26-25(31)19-10-8-18(9-11-19)21(14-17-6-4-3-5-7-17)27-16-24(30)20-12-13-23(29)22(15-20)28-34(2,32)33/h3-13,15,21,24,27-30H,14,16H2,1-2H3,(H,26,31)/p+1/fC25H30N3O5S/h26-27H/q+1

InChI_3D 1S/C25H29N3O5S/c1-26-25(31)19-10-8-18(9-11-19)21(14-17-6-4-3-5-7-17)27-16-24(30)20-12-13-23(29)22(15-20)28-34(2,32)33/h3-13,15,21,24,27-30H,14,16H2,1-2H3,(H,26,31)/p+1/t21-,24+/m1/s1

AuxInfo 1/1/N:20,21,1,2,3,6,7,8,9,4,5,10,11,22,12,23,14,15,13,16,24,17,18,25,19,27,28,26,32,33,29,30,31,34/E:(4,5)(6,7)(8,9)(10,11)(32,33)/F:m/E:m/CRV:34.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;d10;;s4d5;d6s7;s8d9;s10d12;s12;s11d17;s13;;;s14;;s15s22;s16s23;s17;s19s20;s23s24;d19;;;s18;s25;s21s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s32;s33;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;3.2629,3.1429,0;3.2629,4.8779,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,3.1429,0;2.2577,4.8779,0;-.8675,8.5079,0;-.8675,9.5131,0;.8675,8.5079,0;3.7604,4.0104,0;0,2.0104,0;1.75,4.0104,0;0,8.0104,0;.8675,9.5131,0;0,10.0208,0;4.7604,4.0104,0;6.2604,4.8764,0;2.3915,12.3836,0;0,3.0104,0;0,6.0104,0;0,4.0104,0;0,7.0104,0;2.3856,10.3836,0;5.2604,4.8764,0;0,5.0104,0;5.2604,3.1444,0;3.3886,11.3807,0;1.3886,11.3866,0;0,11.0208,0;1,7.0104,0;2.3886,11.3836,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,2.7103,0;3.5135,5.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,2.7092,0;2.009,5.3116,0;-1.3002,8.2573,0;-1.3013,9.7618,0;1.3001,8.2573,0;6.2604,5.3764,0;6.2604,4.3764,0;6.7604,4.8764,0;1.8915,12.3851,0;2.8915,12.3821,0;2.393,12.8836,0;-.5,3.0104,0;.5,3.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,4.0104,0;-.5,7.0104,0;2.8179,10.1323,0;5.0104,5.3094,0;.5,5.0104,0;-.433,11.2708,0;1.25,6.5774,0;-.5,5.0104,0;

Duplicates CHEMBL102813_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102813_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102813_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102813_p7.sdf

Formula	C₂₅H₃₀N₃O₅S
MW	484.59
InChIKey	OFJBFKQSUVELST-ZCIGPZBGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	3.2488
PSA	140.72
MR	133.313
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.53605
PM7_Total_Energy_ev	-5681.05052
PM7_Electronic_Energy_ev	-54489.44255
PM7_Dipole_Debye	14.97869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.246
PM7_LUMO_Energy_ev	-3.701
PM7_COSMO_Area_square_ang	450.21
PM7_COSMO_Volue_cubic_ang	575.81
PM7_Electron_Affinity_ev	3.701
PM7_Ionization_Energy_ev	11.246
PM7_Energy_Gap_ev	7.545
PM7_Global_Hardness_ev	3.7725
PM7_Global_Softness_ev	0.26507620941020543
PM7_Chemical_Potential_ev	-7.4735
PM7_Electronigativity_ev	7.4735
PM7_Back_Donation_Energy_ev	-0.943125
PM7_Electrophilicity_ev	7.402677567925779
OPENEYE_Name	[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]-[(1~{R})-1-[4-(methylcarbamoyl)phenyl]-2-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)CC(c2ccc(cc2)C(=O)NC)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	CNC(=O)c1ccc(cc1)[C@@H](Cc1ccccc1)[NH2+]C[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C25H29N3O5S/c1-26-25(31)19-10-8-18(9-11-19)21(14-17-6-4-3-5-7-17)27-16-24(30)20-12-13-23(29)22(15-20)28-34(2,32)33/h3-13,15,21,24,27-30H,14,16H2,1-2H3,(H,26,31)/p+1/fC25H30N3O5S/h26-27H/q+1
InChI_3D	1S/C25H29N3O5S/c1-26-25(31)19-10-8-18(9-11-19)21(14-17-6-4-3-5-7-17)27-16-24(30)20-12-13-23(29)22(15-20)28-34(2,32)33/h3-13,15,21,24,27-30H,14,16H2,1-2H3,(H,26,31)/p+1/t21-,24+/m1/s1
AuxInfo	1/1/N:20,21,1,2,3,6,7,8,9,4,5,10,11,22,12,23,14,15,13,16,24,17,18,25,19,27,28,26,32,33,29,30,31,34/E:(4,5)(6,7)(8,9)(10,11)(32,33)/F:m/E:m/CRV:34.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;d10;;s4d5;d6s7;s8d9;s10d12;s12;s11d17;s13;;;s14;;s15s22;s16s23;s17;s19s20;s23s24;d19;;;s18;s25;s21s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s32;s33;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;3.2629,3.1429,0;3.2629,4.8779,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,3.1429,0;2.2577,4.8779,0;-.8675,8.5079,0;-.8675,9.5131,0;.8675,8.5079,0;3.7604,4.0104,0;0,2.0104,0;1.75,4.0104,0;0,8.0104,0;.8675,9.5131,0;0,10.0208,0;4.7604,4.0104,0;6.2604,4.8764,0;2.3915,12.3836,0;0,3.0104,0;0,6.0104,0;0,4.0104,0;0,7.0104,0;2.3856,10.3836,0;5.2604,4.8764,0;0,5.0104,0;5.2604,3.1444,0;3.3886,11.3807,0;1.3886,11.3866,0;0,11.0208,0;1,7.0104,0;2.3886,11.3836,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,2.7103,0;3.5135,5.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,2.7092,0;2.009,5.3116,0;-1.3002,8.2573,0;-1.3013,9.7618,0;1.3001,8.2573,0;6.2604,5.3764,0;6.2604,4.3764,0;6.7604,4.8764,0;1.8915,12.3851,0;2.8915,12.3821,0;2.393,12.8836,0;-.5,3.0104,0;.5,3.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,4.0104,0;-.5,7.0104,0;2.8179,10.1323,0;5.0104,5.3094,0;.5,5.0104,0;-.433,11.2708,0;1.25,6.5774,0;-.5,5.0104,0;
Duplicates	CHEMBL102813_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102813_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102813_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102813_p7.sdf