CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193239_p0 (2535715)

Formula C₂₈H₃₀Cl₂N₂O₅S

MW 577.52

InChIKey SNIHLGMMTXLIKN-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.15

logP 6.6837

PSA 104.32

MR 151.898

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.06116

PM7_Total_Energy_ev -6403.00337

PM7_Electronic_Energy_ev -62225.76535

PM7_Dipole_Debye 5.66544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.055

PM7_LUMO_Energy_ev -0.507

PM7_COSMO_Area_square_ang 518.3

PM7_COSMO_Volue_cubic_ang 665.66

PM7_Electron_Affinity_ev 0.507

PM7_Ionization_Energy_ev 9.055

PM7_Energy_Gap_ev 8.548

PM7_Global_Hardness_ev 4.274

PM7_Global_Softness_ev 0.2339728591483388

PM7_Chemical_Potential_ev -4.781

PM7_Electronigativity_ev 4.781

PM7_Back_Donation_Energy_ev -1.0685

PM7_Electrophilicity_ev 2.6740712447356105

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

SMILES c1ccc(cc1)C2C(CCCN2Cc3ccc(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]1CCCN([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)/f/h31H

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)/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:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.9082,4.3275,0;2.5503,3.5607,0;.9222,4.1606,0;2.2027,2.6175,0;.5747,3.2173,0;.8675,6.0079,0;-.8675,6.0079,0;.8675,7.0131,0;-.8675,7.0131,0;5.9431,.5089,0;5.646,2.2184,0;7.2749,1.621,0;1.2132,2.441,0;0,5.5104,0;5.2999,1.2746,0;0,7.5208,0;6.9288,.6773,0;6.6352,2.3964,0;.866,10.7708,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;.866,11.7708,0;0,3.7604,0;3.7489,-.0126,0;3.5762,.9724,0;0,2.0104,0;0,10.2708,0;1.732,10.2708,0;1,9.2708,0;-1,9.2708,0;3.9216,-.9975,0;2.5912,.7997,0;0,9.2708,0;7.5686,-.0912,0;6.9795,3.3352,0;2.0811,4.7966,0;3.0429,3.6463,0;.6029,4.5453,0;2.5238,2.2342,0;.0817,3.1339,0;1.3001,5.7573,0;-1.3002,5.7573,0;1.3012,7.2618,0;-1.3012,7.2618,0;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;.366,11.7708,0;1.366,11.7708,0;.866,12.2708,0;.5,3.7604,0;-.5,3.7604,0;3.2564,-.0989,0;4.2414,.0738,0;3.4898,1.4649,0;-.433,10.5208,0;4.3913,-1.169,0;

Duplicates CHEMBL5193239_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193239_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193239_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193239_p0.sdf

Formula	C₂₈H₃₀Cl₂N₂O₅S
MW	577.52
InChIKey	SNIHLGMMTXLIKN-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.15
logP	6.6837
PSA	104.32
MR	151.898
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.06116
PM7_Total_Energy_ev	-6403.00337
PM7_Electronic_Energy_ev	-62225.76535
PM7_Dipole_Debye	5.66544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.055
PM7_LUMO_Energy_ev	-0.507
PM7_COSMO_Area_square_ang	518.3
PM7_COSMO_Volue_cubic_ang	665.66
PM7_Electron_Affinity_ev	0.507
PM7_Ionization_Energy_ev	9.055
PM7_Energy_Gap_ev	8.548
PM7_Global_Hardness_ev	4.274
PM7_Global_Softness_ev	0.2339728591483388
PM7_Chemical_Potential_ev	-4.781
PM7_Electronigativity_ev	4.781
PM7_Back_Donation_Energy_ev	-1.0685
PM7_Electrophilicity_ev	2.6740712447356105
OPENEYE_Name	~{N}-[4-[[(1~{R},2~{S},3~{S})-3-[(1~{S})-1-(3,5-dichlorophenyl)-2-hydroxy-ethoxy]-2-phenyl-1-piperidyl]methyl]phenyl]sulfonylacetamide
SMILES	c1ccc(cc1)C2C(CCCN2Cc3ccc(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]1CCCN([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)/f/h31H
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)/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:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.9082,4.3275,0;2.5503,3.5607,0;.9222,4.1606,0;2.2027,2.6175,0;.5747,3.2173,0;.8675,6.0079,0;-.8675,6.0079,0;.8675,7.0131,0;-.8675,7.0131,0;5.9431,.5089,0;5.646,2.2184,0;7.2749,1.621,0;1.2132,2.441,0;0,5.5104,0;5.2999,1.2746,0;0,7.5208,0;6.9288,.6773,0;6.6352,2.3964,0;.866,10.7708,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;.866,11.7708,0;0,3.7604,0;3.7489,-.0126,0;3.5762,.9724,0;0,2.0104,0;0,10.2708,0;1.732,10.2708,0;1,9.2708,0;-1,9.2708,0;3.9216,-.9975,0;2.5912,.7997,0;0,9.2708,0;7.5686,-.0912,0;6.9795,3.3352,0;2.0811,4.7966,0;3.0429,3.6463,0;.6029,4.5453,0;2.5238,2.2342,0;.0817,3.1339,0;1.3001,5.7573,0;-1.3002,5.7573,0;1.3012,7.2618,0;-1.3012,7.2618,0;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;.366,11.7708,0;1.366,11.7708,0;.866,12.2708,0;.5,3.7604,0;-.5,3.7604,0;3.2564,-.0989,0;4.2414,.0738,0;3.4898,1.4649,0;-.433,10.5208,0;4.3913,-1.169,0;
Duplicates	CHEMBL5193239_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193239_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193239_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193239_p0.sdf