CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186752_s0_p7 (2528626)

Formula C₂₉H₃₁N₂O₃S

MW 487.64

InChIKey QURNOOYJFRFQLZ-DAHKOYPUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.42

logP 5.8483

PSA 81.25

MR 140.889

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.84113

PM7_Total_Energy_ev -5408.15843

PM7_Electronic_Energy_ev -47640.18396

PM7_Dipole_Debye 21.56071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.764

PM7_LUMO_Energy_ev -4.132

PM7_COSMO_Area_square_ang 521.55

PM7_COSMO_Volue_cubic_ang 597.8

PM7_Electron_Affinity_ev 4.132

PM7_Ionization_Energy_ev 10.764

PM7_Energy_Gap_ev 6.632

PM7_Global_Hardness_ev 3.316

PM7_Global_Softness_ev 0.30156815440289503

PM7_Chemical_Potential_ev -7.448

PM7_Electronigativity_ev 7.448

PM7_Back_Donation_Energy_ev -0.829

PM7_Electrophilicity_ev 8.364400482509048

OPENEYE_Name [4-[[3-(benzenesulfonylmethyl)-5-methyl-phenoxy]methyl]phenyl]methyl-[(1~{R})-1-(4-pyridyl)ethyl]ammonium

SMILES c1ccc(cc1)S(=O)(=O)Cc2cc(cc(c2)OCc3ccc(cc3)C[NH2+]C(c4ccncc4)C)C

Canonical_SMILES Cc1cc(OCc2ccc(cc2)C[NH2+][C@@H](c2ccncc2)C)cc(c1)CS(=O)(=O)c1ccccc1

InChI 1/C29H30N2O3S/c1-22-16-26(21-35(32,33)29-6-4-3-5-7-29)18-28(17-22)34-20-25-10-8-24(9-11-25)19-31-23(2)27-12-14-30-15-13-27/h3-18,23,31H,19-21H2,1-2H3/p+1/fC29H31N2O3S/h31H/q+1

InChI_3D 1S/C29H30N2O3S/c1-22-16-26(21-35(32,33)29-6-4-3-5-7-29)18-28(17-22)34-20-25-10-8-24(9-11-25)19-31-23(2)27-12-14-30-15-13-27/h3-18,23,31H,19-21H2,1-2H3/p+1/t23-/m1/s1

AuxInfo 1/1/N:24,25,1,2,3,8,9,4,5,6,7,10,11,15,16,12,13,14,26,27,28,20,29,17,18,21,19,22,23,30,31,32,33,34,35/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(32,33)/F:m/E:m/CRV:35.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;;;;;d10;s11;s4d5;s6d7;s10d11;d12s13;s12d14;d13s14;d8s9;s20;;s17;s18;s21;s19s25;s15d16;s26s29;;;s22s27;s23s28d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s31;/rC:-7.7602,-9.7681,0;-8.6269,-9.2694,0;-6.8919,-9.2719,0;-3.4975,-2.6175,0;-3.4975,-.8825,0;-4.5027,-2.6175,0;-4.5027,-.8825,0;-8.6255,-8.2642,0;-6.8905,-8.2667,0;-.8675,.4975,0;.8675,.4975,0;-8.6175,-4.2552,0;-7.7499,-2.7526,0;-6.8824,-4.2551,0;-.8675,1.5027,0;.8675,1.5027,0;-3,-1.75,0;-5.0104,-1.75,0;;-8.6204,-3.2552,0;-7.7529,-4.7577,0;-6.8764,-3.25,0;-7.7572,-7.7577,0;-9.4871,-2.7564,0;1,-1.75,0;-2,-1.75,0;-6.0104,-1.75,0;-7.7543,-5.7577,0;0,-1.75,0;0,2.0104,0;-1,-1.75,0;-8.7558,-6.7563,0;-6.7558,-6.7592,0;-6.0104,-2.75,0;-7.7558,-6.7577,0;-7.7609,-10.2681,0;-9.0599,-9.5194,0;-6.4596,-9.5231,0;-3.2469,-3.0501,0;-3.2469,-.4499,0;-4.7514,-3.0512,0;-4.7514,-.4488,0;-9.0589,-8.0148,0;-6.4564,-8.0186,0;-1.3001,.2469,0;1.3001,.2469,0;-9.0505,-4.5052,0;-7.7513,-2.2526,0;-6.4501,-4.5064,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.2378,-2.3231,0;-9.7365,-3.1898,0;-9.9205,-2.5071,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-2,-1.25,0;-2,-2.25,0;-6.5104,-1.75,0;-6.0104,-1.25,0;-7.2543,-5.7585,0;-8.2543,-5.757,0;0,-2.25,0;-1,-1.25,0;-1,-2.25,0;

Duplicates CHEMBL5186752_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186752_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186752_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186752_s0_p7.sdf

Formula	C₂₉H₃₁N₂O₃S
MW	487.64
InChIKey	QURNOOYJFRFQLZ-DAHKOYPUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.42
logP	5.8483
PSA	81.25
MR	140.889
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.84113
PM7_Total_Energy_ev	-5408.15843
PM7_Electronic_Energy_ev	-47640.18396
PM7_Dipole_Debye	21.56071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.764
PM7_LUMO_Energy_ev	-4.132
PM7_COSMO_Area_square_ang	521.55
PM7_COSMO_Volue_cubic_ang	597.8
PM7_Electron_Affinity_ev	4.132
PM7_Ionization_Energy_ev	10.764
PM7_Energy_Gap_ev	6.632
PM7_Global_Hardness_ev	3.316
PM7_Global_Softness_ev	0.30156815440289503
PM7_Chemical_Potential_ev	-7.448
PM7_Electronigativity_ev	7.448
PM7_Back_Donation_Energy_ev	-0.829
PM7_Electrophilicity_ev	8.364400482509048
OPENEYE_Name	[4-[[3-(benzenesulfonylmethyl)-5-methyl-phenoxy]methyl]phenyl]methyl-[(1~{R})-1-(4-pyridyl)ethyl]ammonium
SMILES	c1ccc(cc1)S(=O)(=O)Cc2cc(cc(c2)OCc3ccc(cc3)C[NH2+]C(c4ccncc4)C)C
Canonical_SMILES	Cc1cc(OCc2ccc(cc2)C[NH2+][C@@H](c2ccncc2)C)cc(c1)CS(=O)(=O)c1ccccc1
InChI	1/C29H30N2O3S/c1-22-16-26(21-35(32,33)29-6-4-3-5-7-29)18-28(17-22)34-20-25-10-8-24(9-11-25)19-31-23(2)27-12-14-30-15-13-27/h3-18,23,31H,19-21H2,1-2H3/p+1/fC29H31N2O3S/h31H/q+1
InChI_3D	1S/C29H30N2O3S/c1-22-16-26(21-35(32,33)29-6-4-3-5-7-29)18-28(17-22)34-20-25-10-8-24(9-11-25)19-31-23(2)27-12-14-30-15-13-27/h3-18,23,31H,19-21H2,1-2H3/p+1/t23-/m1/s1
AuxInfo	1/1/N:24,25,1,2,3,8,9,4,5,6,7,10,11,15,16,12,13,14,26,27,28,20,29,17,18,21,19,22,23,30,31,32,33,34,35/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(32,33)/F:m/E:m/CRV:35.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;;;;;d10;s11;s4d5;s6d7;s10d11;d12s13;s12d14;d13s14;d8s9;s20;;s17;s18;s21;s19s25;s15d16;s26s29;;;s22s27;s23s28d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s31;/rC:-7.7602,-9.7681,0;-8.6269,-9.2694,0;-6.8919,-9.2719,0;-3.4975,-2.6175,0;-3.4975,-.8825,0;-4.5027,-2.6175,0;-4.5027,-.8825,0;-8.6255,-8.2642,0;-6.8905,-8.2667,0;-.8675,.4975,0;.8675,.4975,0;-8.6175,-4.2552,0;-7.7499,-2.7526,0;-6.8824,-4.2551,0;-.8675,1.5027,0;.8675,1.5027,0;-3,-1.75,0;-5.0104,-1.75,0;;-8.6204,-3.2552,0;-7.7529,-4.7577,0;-6.8764,-3.25,0;-7.7572,-7.7577,0;-9.4871,-2.7564,0;1,-1.75,0;-2,-1.75,0;-6.0104,-1.75,0;-7.7543,-5.7577,0;0,-1.75,0;0,2.0104,0;-1,-1.75,0;-8.7558,-6.7563,0;-6.7558,-6.7592,0;-6.0104,-2.75,0;-7.7558,-6.7577,0;-7.7609,-10.2681,0;-9.0599,-9.5194,0;-6.4596,-9.5231,0;-3.2469,-3.0501,0;-3.2469,-.4499,0;-4.7514,-3.0512,0;-4.7514,-.4488,0;-9.0589,-8.0148,0;-6.4564,-8.0186,0;-1.3001,.2469,0;1.3001,.2469,0;-9.0505,-4.5052,0;-7.7513,-2.2526,0;-6.4501,-4.5064,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.2378,-2.3231,0;-9.7365,-3.1898,0;-9.9205,-2.5071,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-2,-1.25,0;-2,-2.25,0;-6.5104,-1.75,0;-6.0104,-1.25,0;-7.2543,-5.7585,0;-8.2543,-5.757,0;0,-2.25,0;-1,-1.25,0;-1,-2.25,0;
Duplicates	CHEMBL5186752_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186752_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186752_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186752_s0_p7.sdf