CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102291_s0_p7 (2437)

Formula C₁₄H₂₅N₂O₄S

MW 317.42

InChIKey ALPVVQDNPOPUTQ-WZHMJNQCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 1.7029

PSA 111.62

MR 85.8019

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.32108

PM7_Total_Energy_ev -3781.98608

PM7_Electronic_Energy_ev -29104.88729

PM7_Dipole_Debye 11.94707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.993

PM7_LUMO_Energy_ev -3.482

PM7_COSMO_Area_square_ang 324.71

PM7_COSMO_Volue_cubic_ang 392.95

PM7_Electron_Affinity_ev 3.482

PM7_Ionization_Energy_ev 11.993

PM7_Energy_Gap_ev 8.511

PM7_Global_Hardness_ev 4.2555

PM7_Global_Softness_ev 0.2349900129244507

PM7_Chemical_Potential_ev -7.7375

PM7_Electronigativity_ev 7.7375

PM7_Back_Donation_Energy_ev -1.063875

PM7_Electrophilicity_ev 7.034297526730114

OPENEYE_Name 1,1-dimethylpropyl-[(2~{S})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium

SMILES c1cc(c(cc1C(C[NH2+]C(C)(C)CC)O)NS(=O)(=O)C)O

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

InChI 1/C14H24N2O4S/c1-5-14(2,3)15-9-13(18)10-6-7-12(17)11(8-10)16-21(4,19)20/h6-8,13,15-18H,5,9H2,1-4H3/p+1/fC14H25N2O4S/h15H/q+1

InChI_3D 1S/C14H24N2O4S/c1-5-14(2,3)15-9-13(18)10-6-7-12(17)11(8-10)16-21(4,19)20/h6-8,13,15-18H,5,9H2,1-4H3/p+1/t13-/m1/s1

AuxInfo 1/1/N:7,8,9,10,11,1,2,3,12,4,5,6,13,14,16,15,19,20,17,18,21/E:(2,3)(19,20)/F:m/E:m/CRV:21.6/rA:46cCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;s7;;s4s12;s8s9s11;s5;s12s14;;;s6;s13;s10s15d17d18;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s15;s16;s19;s20;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-2,-4,0;0,-5,0;1,-4,0;4.1147,1.3681,0;-1,-4,0;0,-2,0;0,-1,0;0,-4,0;2.3856,2.3732,0;0,-3,0;2.7476,1.0061,0;3.7527,2.7352,0;0,3.0104,0;1,-1,0;3.2502,1.8707,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-2,-3.5,0;-2,-4.5,0;-2.5,-4,0;-.5,-5,0;.5,-5,0;0,-5.5,0;1,-4.5,0;1,-3.5,0;1.5,-4,0;4.366,1.8004,0;3.8634,.9358,0;4.547,1.1168,0;-1,-4.5,0;-1,-3.5,0;.5,-2,0;-.5,-2,0;-.5,-1,0;2.3871,2.8732,0;-.5,-3,0;-.433,3.2604,0;1.25,-1.433,0;.5,-3,0;

Duplicates CHEMBL102291_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102291_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102291_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102291_s0_p7.sdf

Formula	C₁₄H₂₅N₂O₄S
MW	317.42
InChIKey	ALPVVQDNPOPUTQ-WZHMJNQCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	1.7029
PSA	111.62
MR	85.8019
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.32108
PM7_Total_Energy_ev	-3781.98608
PM7_Electronic_Energy_ev	-29104.88729
PM7_Dipole_Debye	11.94707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.993
PM7_LUMO_Energy_ev	-3.482
PM7_COSMO_Area_square_ang	324.71
PM7_COSMO_Volue_cubic_ang	392.95
PM7_Electron_Affinity_ev	3.482
PM7_Ionization_Energy_ev	11.993
PM7_Energy_Gap_ev	8.511
PM7_Global_Hardness_ev	4.2555
PM7_Global_Softness_ev	0.2349900129244507
PM7_Chemical_Potential_ev	-7.7375
PM7_Electronigativity_ev	7.7375
PM7_Back_Donation_Energy_ev	-1.063875
PM7_Electrophilicity_ev	7.034297526730114
OPENEYE_Name	1,1-dimethylpropyl-[(2~{S})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium
SMILES	c1cc(c(cc1C(C[NH2+]C(C)(C)CC)O)NS(=O)(=O)C)O
Canonical_SMILES	CCC([NH2+]C[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)(C)C
InChI	1/C14H24N2O4S/c1-5-14(2,3)15-9-13(18)10-6-7-12(17)11(8-10)16-21(4,19)20/h6-8,13,15-18H,5,9H2,1-4H3/p+1/fC14H25N2O4S/h15H/q+1
InChI_3D	1S/C14H24N2O4S/c1-5-14(2,3)15-9-13(18)10-6-7-12(17)11(8-10)16-21(4,19)20/h6-8,13,15-18H,5,9H2,1-4H3/p+1/t13-/m1/s1
AuxInfo	1/1/N:7,8,9,10,11,1,2,3,12,4,5,6,13,14,16,15,19,20,17,18,21/E:(2,3)(19,20)/F:m/E:m/CRV:21.6/rA:46cCCCCCCCCCCCCCCNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;s7;;s4s12;s8s9s11;s5;s12s14;;;s6;s13;s10s15d17d18;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s15;s16;s19;s20;s16;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-2,-4,0;0,-5,0;1,-4,0;4.1147,1.3681,0;-1,-4,0;0,-2,0;0,-1,0;0,-4,0;2.3856,2.3732,0;0,-3,0;2.7476,1.0061,0;3.7527,2.7352,0;0,3.0104,0;1,-1,0;3.2502,1.8707,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-2,-3.5,0;-2,-4.5,0;-2.5,-4,0;-.5,-5,0;.5,-5,0;0,-5.5,0;1,-4.5,0;1,-3.5,0;1.5,-4,0;4.366,1.8004,0;3.8634,.9358,0;4.547,1.1168,0;-1,-4.5,0;-1,-3.5,0;.5,-2,0;-.5,-2,0;-.5,-1,0;2.3871,2.8732,0;-.5,-3,0;-.433,3.2604,0;1.25,-1.433,0;.5,-3,0;
Duplicates	CHEMBL102291_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102291_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102291_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102291_s0_p7.sdf