CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101471_p7 (1554)

Formula C₁₈H₂₅N₂O₃S

MW 349.47

InChIKey ORHUMPBLNSWVNX-CMPWLCDXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 2.4779

PSA 68.22

MR 99.2314

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.62413

PM7_Total_Energy_ev -3976.63731

PM7_Electronic_Energy_ev -33166.38403

PM7_Dipole_Debye 13.66241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.18

PM7_LUMO_Energy_ev -3.741

PM7_COSMO_Area_square_ang 336.02

PM7_COSMO_Volue_cubic_ang 439.57

PM7_Electron_Affinity_ev 3.741

PM7_Ionization_Energy_ev 12.18

PM7_Energy_Gap_ev 8.439

PM7_Global_Hardness_ev 4.2195

PM7_Global_Softness_ev 0.2369949046095509

PM7_Chemical_Potential_ev -7.9605

PM7_Electronigativity_ev 7.9605

PM7_Back_Donation_Energy_ev -1.054875

PM7_Electrophilicity_ev 7.509131443298969

OPENEYE_Name (~{R})-2-[4-(methanesulfonamido)phenyl]ethyl-[(4-methoxyphenyl)methyl]-methyl-ammonium

SMILES c1cc(ccc1CC[NH+](C)Cc2ccc(cc2)OC)NS(=O)(=O)C

Canonical_SMILES COc1ccc(cc1)C[N@@H+](CCc1ccc(cc1)NS(=O)(=O)C)C

InChI 1/C18H24N2O3S/c1-20(14-16-6-10-18(23-2)11-7-16)13-12-15-4-8-17(9-5-15)19-24(3,21)22/h4-11,19H,12-14H2,1-3H3/p+1/fC18H25N2O3S/h20H/q+1

InChI_3D 1S/C18H24N2O3S/c1-20(14-16-6-10-18(23-2)11-7-16)13-12-15-4-8-17(9-5-15)19-24(3,21)22/h4-11,19H,12-14H2,1-3H3/p+1

AuxInfo 1/1/N:13,14,15,1,2,3,4,5,6,7,8,16,18,17,9,10,11,12,19,20,21,22,23,24/E:(4,5)(6,7)(8,9)(10,11)(21,22)/F:m/E:m/CRV:24.6/rA:49cCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s9;s10;s16;s11;s13s17s18;;;s12s14;s15s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-5.4975,0;-.8675,-5.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-6.5027,0;-.8675,-6.5027,0;;0,-5,0;0,2.0104,0;0,-7.0104,0;-1,-3,0;.866,-8.5104,0;-1.7321,4.7604,0;0,-1,0;0,-4,0;0,-2,0;0,3.7604,0;0,-3,0;-.366,5.1264,0;-1.366,3.3944,0;0,-8.0104,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-5.2469,0;-1.3001,-5.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-6.7514,0;-1.3012,-6.7514,0;-1,-3.5,0;-1,-2.5,0;-1.5,-3,0;1.116,-8.0774,0;.616,-8.9434,0;1.299,-8.7604,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;.5,-1,0;-.5,-1,0;.5,-4,0;-.5,-4,0;.5,-2,0;-.5,-2,0;.433,4.0104,0;.5,-3,0;

Duplicates CHEMBL101471_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101471_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101471_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101471_p7.sdf

Formula	C₁₈H₂₅N₂O₃S
MW	349.47
InChIKey	ORHUMPBLNSWVNX-CMPWLCDXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	2.4779
PSA	68.22
MR	99.2314
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.62413
PM7_Total_Energy_ev	-3976.63731
PM7_Electronic_Energy_ev	-33166.38403
PM7_Dipole_Debye	13.66241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.18
PM7_LUMO_Energy_ev	-3.741
PM7_COSMO_Area_square_ang	336.02
PM7_COSMO_Volue_cubic_ang	439.57
PM7_Electron_Affinity_ev	3.741
PM7_Ionization_Energy_ev	12.18
PM7_Energy_Gap_ev	8.439
PM7_Global_Hardness_ev	4.2195
PM7_Global_Softness_ev	0.2369949046095509
PM7_Chemical_Potential_ev	-7.9605
PM7_Electronigativity_ev	7.9605
PM7_Back_Donation_Energy_ev	-1.054875
PM7_Electrophilicity_ev	7.509131443298969
OPENEYE_Name	(~{R})-2-[4-(methanesulfonamido)phenyl]ethyl-[(4-methoxyphenyl)methyl]-methyl-ammonium
SMILES	c1cc(ccc1CC[NH+](C)Cc2ccc(cc2)OC)NS(=O)(=O)C
Canonical_SMILES	COc1ccc(cc1)C[N@@H+](CCc1ccc(cc1)NS(=O)(=O)C)C
InChI	1/C18H24N2O3S/c1-20(14-16-6-10-18(23-2)11-7-16)13-12-15-4-8-17(9-5-15)19-24(3,21)22/h4-11,19H,12-14H2,1-3H3/p+1/fC18H25N2O3S/h20H/q+1
InChI_3D	1S/C18H24N2O3S/c1-20(14-16-6-10-18(23-2)11-7-16)13-12-15-4-8-17(9-5-15)19-24(3,21)22/h4-11,19H,12-14H2,1-3H3/p+1
AuxInfo	1/1/N:13,14,15,1,2,3,4,5,6,7,8,16,18,17,9,10,11,12,19,20,21,22,23,24/E:(4,5)(6,7)(8,9)(10,11)(21,22)/F:m/E:m/CRV:24.6/rA:49cCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s9;s10;s16;s11;s13s17s18;;;s12s14;s15s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-5.4975,0;-.8675,-5.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-6.5027,0;-.8675,-6.5027,0;;0,-5,0;0,2.0104,0;0,-7.0104,0;-1,-3,0;.866,-8.5104,0;-1.7321,4.7604,0;0,-1,0;0,-4,0;0,-2,0;0,3.7604,0;0,-3,0;-.366,5.1264,0;-1.366,3.3944,0;0,-8.0104,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-5.2469,0;-1.3001,-5.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-6.7514,0;-1.3012,-6.7514,0;-1,-3.5,0;-1,-2.5,0;-1.5,-3,0;1.116,-8.0774,0;.616,-8.9434,0;1.299,-8.7604,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;.5,-1,0;-.5,-1,0;.5,-4,0;-.5,-4,0;.5,-2,0;-.5,-2,0;.433,4.0104,0;.5,-3,0;
Duplicates	CHEMBL101471_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101471_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101471_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101471_p7.sdf