CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193239_p7 (2535716)

Formula C₂₈H₃₁Cl₂N₂O₅S

MW 578.53

InChIKey SNIHLGMMTXLIKN-BVFYYGANNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.15

logP 6.8979

PSA 105.52

MR 152.86

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.09014

PM7_Total_Energy_ev -6410.62152

PM7_Electronic_Energy_ev -63547.07407

PM7_Dipole_Debye 6.5876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.974

PM7_LUMO_Energy_ev -3.937

PM7_COSMO_Area_square_ang 518.71

PM7_COSMO_Volue_cubic_ang 667.4

PM7_Electron_Affinity_ev 3.937

PM7_Ionization_Energy_ev 11.974

PM7_Energy_Gap_ev 8.037

PM7_Global_Hardness_ev 4.0185

PM7_Global_Softness_ev 0.24884907303720294

PM7_Chemical_Potential_ev -7.9555

PM7_Electronigativity_ev 7.9555

PM7_Back_Donation_Energy_ev -1.004625

PM7_Electrophilicity_ev 7.874826458877691

OPENEYE_Name ~{N}-[4-[[(1~{R},2~{S},3~{S})-3-[(1~{S})-1-(3,5-dichlorophenyl)-2-hydroxy-ethoxy]-2-phenyl-piperidin-1-ium-1-yl]methyl]phenyl]sulfonylacetamide

SMILES c1ccc(cc1)C2C(CCC[NH+]2Cc3ccc(cc3)S(=O)(=O)NC(=O)C)OC(c4cc(cc(c4)Cl)Cl)CO

Canonical_SMILES OC[C@H](c1cc(Cl)cc(c1)Cl)O[C@H]1CCC[N@@H+]([C@H]1c1ccccc1)Cc1ccc(cc1)S(=O)(=O)NC(=O)C

InChI 1/C28H30Cl2N2O5S/c1-19(34)31-38(35,36)25-11-9-20(10-12-25)17-32-13-5-8-26(28(32)21-6-3-2-4-7-21)37-27(18-33)22-14-23(29)16-24(30)15-22/h2-4,6-7,9-12,14-16,26-28,33H,5,8,13,17-18H2,1H3,(H,31,34)/p+1/fC28H31Cl2N2O5S/h31-32H/q+1

InChI_3D 1S/C28H30Cl2N2O5S/c1-19(34)31-38(35,36)25-11-9-20(10-12-25)17-32-13-5-8-26(28(32)21-6-3-2-4-7-21)37-27(18-33)22-14-23(29)16-24(30)15-22/h2-4,6-7,9-12,14-16,26-28,33H,5,8,13,17-18H2,1H3,(H,31,34)/p+1/t26-,27+,28-/m0/s1

AuxInfo 1/1/N:25,1,2,3,20,4,5,21,6,7,8,9,22,10,11,12,26,27,19,14,13,15,17,18,16,24,28,23,37,38,30,29,34,31,32,33,35,36/E:(3,4)(6,7)(9,10)(11,12)(14,15)(23,24)(29,30)(35,36)/F:m/E:m/CRV:38.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;;d4s5;s6d7;d10s11;s8d9;s10d12;d11s12;;;s20;s20;s13;s21s23;s19;s14;;s15s27;s22s23s26;s19;d19;;;s27;s24s28;s16s30d32d33;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s30;s34;s29;/rC:2.1675,5.0312,0;2.8095,4.2645,0;1.1815,4.8643,0;2.462,3.3213,0;.834,3.9211,0;-2.7558,3.9351,0;-1.4289,5.0529,0;-3.4034,4.7038,0;-2.0765,5.8217,0;5.9431,.5089,0;5.646,2.2184,0;7.2749,1.621,0;1.4725,3.1448,0;-1.7718,4.1135,0;5.2999,1.2746,0;-3.0671,5.6511,0;6.9288,.6773,0;6.6352,2.3964,0;-5.3401,7.005,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-5.9844,7.7698,0;-1.1275,3.3488,0;3.7489,-.0126,0;3.5762,.9724,0;0,2.0104,0;-4.3557,7.1806,0;-5.6803,6.0647,0;-4.4762,5.7715,0;-2.9466,7.0601,0;3.9216,-.9975,0;2.5912,.7997,0;-3.7114,6.4158,0;7.5686,-.0912,0;6.9795,3.3352,0;2.3404,5.5004,0;3.3022,4.3501,0;.8622,5.2491,0;2.783,2.9379,0;.341,3.8377,0;-2.9252,3.4647,0;-.9365,5.14,0;-3.8954,4.6146,0;-1.9051,6.2914,0;5.7709,.0394,0;5.3244,2.6012,0;7.7678,1.7052,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-5.602,8.0919,0;-6.3668,7.4477,0;-6.3066,8.1522,0;-.7451,3.6709,0;-1.5099,3.0266,0;3.2564,-.0989,0;4.2414,.0738,0;3.4898,1.4649,0;-4.1856,7.6508,0;4.3913,-1.169,0;.3221,2.3928,0;

Duplicates CHEMBL5193239_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193239_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193239_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193239_p7.sdf

Formula	C₂₈H₃₁Cl₂N₂O₅S
MW	578.53
InChIKey	SNIHLGMMTXLIKN-BVFYYGANNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.15
logP	6.8979
PSA	105.52
MR	152.86
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.09014
PM7_Total_Energy_ev	-6410.62152
PM7_Electronic_Energy_ev	-63547.07407
PM7_Dipole_Debye	6.5876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.974
PM7_LUMO_Energy_ev	-3.937
PM7_COSMO_Area_square_ang	518.71
PM7_COSMO_Volue_cubic_ang	667.4
PM7_Electron_Affinity_ev	3.937
PM7_Ionization_Energy_ev	11.974
PM7_Energy_Gap_ev	8.037
PM7_Global_Hardness_ev	4.0185
PM7_Global_Softness_ev	0.24884907303720294
PM7_Chemical_Potential_ev	-7.9555
PM7_Electronigativity_ev	7.9555
PM7_Back_Donation_Energy_ev	-1.004625
PM7_Electrophilicity_ev	7.874826458877691
OPENEYE_Name	~{N}-[4-[[(1~{R},2~{S},3~{S})-3-[(1~{S})-1-(3,5-dichlorophenyl)-2-hydroxy-ethoxy]-2-phenyl-piperidin-1-ium-1-yl]methyl]phenyl]sulfonylacetamide
SMILES	c1ccc(cc1)C2C(CCC[NH+]2Cc3ccc(cc3)S(=O)(=O)NC(=O)C)OC(c4cc(cc(c4)Cl)Cl)CO
Canonical_SMILES	OC[C@H](c1cc(Cl)cc(c1)Cl)O[C@H]1CCC[N@@H+]([C@H]1c1ccccc1)Cc1ccc(cc1)S(=O)(=O)NC(=O)C
InChI	1/C28H30Cl2N2O5S/c1-19(34)31-38(35,36)25-11-9-20(10-12-25)17-32-13-5-8-26(28(32)21-6-3-2-4-7-21)37-27(18-33)22-14-23(29)16-24(30)15-22/h2-4,6-7,9-12,14-16,26-28,33H,5,8,13,17-18H2,1H3,(H,31,34)/p+1/fC28H31Cl2N2O5S/h31-32H/q+1
InChI_3D	1S/C28H30Cl2N2O5S/c1-19(34)31-38(35,36)25-11-9-20(10-12-25)17-32-13-5-8-26(28(32)21-6-3-2-4-7-21)37-27(18-33)22-14-23(29)16-24(30)15-22/h2-4,6-7,9-12,14-16,26-28,33H,5,8,13,17-18H2,1H3,(H,31,34)/p+1/t26-,27+,28-/m0/s1
AuxInfo	1/1/N:25,1,2,3,20,4,5,21,6,7,8,9,22,10,11,12,26,27,19,14,13,15,17,18,16,24,28,23,37,38,30,29,34,31,32,33,35,36/E:(3,4)(6,7)(9,10)(11,12)(14,15)(23,24)(29,30)(35,36)/F:m/E:m/CRV:38.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;;d4s5;s6d7;d10s11;s8d9;s10d12;d11s12;;;s20;s20;s13;s21s23;s19;s14;;s15s27;s22s23s26;s19;d19;;;s27;s24s28;s16s30d32d33;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s30;s34;s29;/rC:2.1675,5.0312,0;2.8095,4.2645,0;1.1815,4.8643,0;2.462,3.3213,0;.834,3.9211,0;-2.7558,3.9351,0;-1.4289,5.0529,0;-3.4034,4.7038,0;-2.0765,5.8217,0;5.9431,.5089,0;5.646,2.2184,0;7.2749,1.621,0;1.4725,3.1448,0;-1.7718,4.1135,0;5.2999,1.2746,0;-3.0671,5.6511,0;6.9288,.6773,0;6.6352,2.3964,0;-5.3401,7.005,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-5.9844,7.7698,0;-1.1275,3.3488,0;3.7489,-.0126,0;3.5762,.9724,0;0,2.0104,0;-4.3557,7.1806,0;-5.6803,6.0647,0;-4.4762,5.7715,0;-2.9466,7.0601,0;3.9216,-.9975,0;2.5912,.7997,0;-3.7114,6.4158,0;7.5686,-.0912,0;6.9795,3.3352,0;2.3404,5.5004,0;3.3022,4.3501,0;.8622,5.2491,0;2.783,2.9379,0;.341,3.8377,0;-2.9252,3.4647,0;-.9365,5.14,0;-3.8954,4.6146,0;-1.9051,6.2914,0;5.7709,.0394,0;5.3244,2.6012,0;7.7678,1.7052,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-5.602,8.0919,0;-6.3668,7.4477,0;-6.3066,8.1522,0;-.7451,3.6709,0;-1.5099,3.0266,0;3.2564,-.0989,0;4.2414,.0738,0;3.4898,1.4649,0;-4.1856,7.6508,0;4.3913,-1.169,0;.3221,2.3928,0;
Duplicates	CHEMBL5193239_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193239_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193239_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193239_p7.sdf