CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196994_p7 (2539842)

Formula C₂₈H₃₄NO₄S

MW 480.64

InChIKey OHECMJDLGGYFFW-KCEMWNIPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.62

logP 6.0459

PSA 76.42

MR 140.757

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.81433

PM7_Total_Energy_ev -5435.67682

PM7_Electronic_Energy_ev -48024.46967

PM7_Dipole_Debye 25.19682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.741

PM7_LUMO_Energy_ev -3.861

PM7_COSMO_Area_square_ang 516.01

PM7_COSMO_Volue_cubic_ang 593.17

PM7_Electron_Affinity_ev 3.861

PM7_Ionization_Energy_ev 10.741

PM7_Energy_Gap_ev 6.88

PM7_Global_Hardness_ev 3.44

PM7_Global_Softness_ev 0.29069767441860467

PM7_Chemical_Potential_ev -7.301

PM7_Electronigativity_ev 7.301

PM7_Back_Donation_Energy_ev -0.86

PM7_Electrophilicity_ev 7.747761773255814

OPENEYE_Name [(1~{R},2~{R})-1-[[4-[[3-methyl-5-(p-tolylsulfonylmethyl)phenoxy]methyl]phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol

SMILES c1cc(ccc1C[NH+]2CCCC2CO)COc3cc(cc(c3)CS(=O)(=O)c4ccc(cc4)C)C

Canonical_SMILES OC[C@H]1CCC[N@@H+]1Cc1ccc(cc1)COc1cc(C)cc(c1)CS(=O)(=O)c1ccc(cc1)C

InChI 1/C28H33NO4S/c1-21-5-11-28(12-6-21)34(31,32)20-25-14-22(2)15-27(16-25)33-19-24-9-7-23(8-10-24)17-29-13-3-4-26(29)18-30/h5-12,14-16,26,30H,3-4,13,17-20H2,1-2H3/p+1/fC28H34NO4S/h29H/q+1

InChI_3D 1S/C28H33NO4S/c1-21-5-11-28(12-6-21)34(31,32)20-25-14-22(2)15-27(16-25)33-19-24-9-7-23(8-10-24)17-29-13-3-4-26(29)18-30/h5-12,14-16,26,30H,3-4,13,17-20H2,1-2H3/p+1/t26-/m1/s1

AuxInfo 1/1/N:23,24,19,20,5,6,1,2,3,4,7,8,21,9,10,11,25,28,26,27,12,15,13,14,16,22,17,18,29,32,30,31,33,34/E:(5,6)(7,8)(9,10)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s5d6;s1d2;s3d4;d9s10;s9d11;d10s11;s7d8;;s19;s19;s20;s12;s15;s13;s14;s16;s22;s21s22s25;;;s28;s17s26;s18s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s29;/rC:-1.034,4.5331,0;-2.3208,3.3694,0;-1.7082,5.2787,0;-2.9951,4.1149,0;-10.3471,9.6371,0;-9.062,10.8027,0;-9.6718,8.8925,0;-8.3867,10.0581,0;-6.9769,5.9245,0;-5.3255,5.3919,0;-5.6899,7.0882,0;-10.0388,10.5884,0;-1.3437,3.5823,0;-2.6922,5.0734,0;-6.3083,5.1808,0;-6.6727,6.8771,0;-5.0114,6.3467,0;-8.6882,9.0993,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-10.7106,11.3291,0;-6.8479,3.5161,0;-.673,2.8406,0;-3.3629,5.815,0;-7.3445,7.6178,0;2.1899,2.4664,0;.5008,1.5426,0;-8.7571,7.6867,0;-7.2756,9.0303,0;2.6908,3.3319,0;-4.0337,6.5567,0;-8.0164,8.3585,0;-.545,4.6374,0;-2.4736,2.8933,0;-1.5534,5.7541,0;-3.4836,4.0085,0;-10.836,9.5321,0;-8.9099,11.279,0;-9.826,8.4169,0;-7.8983,10.1653,0;-7.4658,5.8194,0;-4.9913,5.0201,0;-5.5379,7.5645,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-10.3402,11.665,0;-11.081,10.9932,0;-11.0465,11.6995,0;-6.3723,3.3619,0;-7.3235,3.6702,0;-7.0021,3.0404,0;-.3021,3.1759,0;-1.0438,2.5052,0;-2.9921,6.1504,0;-3.7338,5.4797,0;-6.9742,7.9537,0;-7.7149,7.2819,0;1.7572,2.7169,0;2.6227,2.216,0;2.4413,3.7652,0;.835,1.9145,0;

Duplicates CHEMBL5196994_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196994_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196994_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196994_p7.sdf

Formula	C₂₈H₃₄NO₄S
MW	480.64
InChIKey	OHECMJDLGGYFFW-KCEMWNIPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.62
logP	6.0459
PSA	76.42
MR	140.757
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.81433
PM7_Total_Energy_ev	-5435.67682
PM7_Electronic_Energy_ev	-48024.46967
PM7_Dipole_Debye	25.19682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.741
PM7_LUMO_Energy_ev	-3.861
PM7_COSMO_Area_square_ang	516.01
PM7_COSMO_Volue_cubic_ang	593.17
PM7_Electron_Affinity_ev	3.861
PM7_Ionization_Energy_ev	10.741
PM7_Energy_Gap_ev	6.88
PM7_Global_Hardness_ev	3.44
PM7_Global_Softness_ev	0.29069767441860467
PM7_Chemical_Potential_ev	-7.301
PM7_Electronigativity_ev	7.301
PM7_Back_Donation_Energy_ev	-0.86
PM7_Electrophilicity_ev	7.747761773255814
OPENEYE_Name	[(1~{R},2~{R})-1-[[4-[[3-methyl-5-(p-tolylsulfonylmethyl)phenoxy]methyl]phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol
SMILES	c1cc(ccc1C[NH+]2CCCC2CO)COc3cc(cc(c3)CS(=O)(=O)c4ccc(cc4)C)C
Canonical_SMILES	OC[C@H]1CCC[N@@H+]1Cc1ccc(cc1)COc1cc(C)cc(c1)CS(=O)(=O)c1ccc(cc1)C
InChI	1/C28H33NO4S/c1-21-5-11-28(12-6-21)34(31,32)20-25-14-22(2)15-27(16-25)33-19-24-9-7-23(8-10-24)17-29-13-3-4-26(29)18-30/h5-12,14-16,26,30H,3-4,13,17-20H2,1-2H3/p+1/fC28H34NO4S/h29H/q+1
InChI_3D	1S/C28H33NO4S/c1-21-5-11-28(12-6-21)34(31,32)20-25-14-22(2)15-27(16-25)33-19-24-9-7-23(8-10-24)17-29-13-3-4-26(29)18-30/h5-12,14-16,26,30H,3-4,13,17-20H2,1-2H3/p+1/t26-/m1/s1
AuxInfo	1/1/N:23,24,19,20,5,6,1,2,3,4,7,8,21,9,10,11,25,28,26,27,12,15,13,14,16,22,17,18,29,32,30,31,33,34/E:(5,6)(7,8)(9,10)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s5d6;s1d2;s3d4;d9s10;s9d11;d10s11;s7d8;;s19;s19;s20;s12;s15;s13;s14;s16;s22;s21s22s25;;;s28;s17s26;s18s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s29;/rC:-1.034,4.5331,0;-2.3208,3.3694,0;-1.7082,5.2787,0;-2.9951,4.1149,0;-10.3471,9.6371,0;-9.062,10.8027,0;-9.6718,8.8925,0;-8.3867,10.0581,0;-6.9769,5.9245,0;-5.3255,5.3919,0;-5.6899,7.0882,0;-10.0388,10.5884,0;-1.3437,3.5823,0;-2.6922,5.0734,0;-6.3083,5.1808,0;-6.6727,6.8771,0;-5.0114,6.3467,0;-8.6882,9.0993,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-10.7106,11.3291,0;-6.8479,3.5161,0;-.673,2.8406,0;-3.3629,5.815,0;-7.3445,7.6178,0;2.1899,2.4664,0;.5008,1.5426,0;-8.7571,7.6867,0;-7.2756,9.0303,0;2.6908,3.3319,0;-4.0337,6.5567,0;-8.0164,8.3585,0;-.545,4.6374,0;-2.4736,2.8933,0;-1.5534,5.7541,0;-3.4836,4.0085,0;-10.836,9.5321,0;-8.9099,11.279,0;-9.826,8.4169,0;-7.8983,10.1653,0;-7.4658,5.8194,0;-4.9913,5.0201,0;-5.5379,7.5645,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-10.3402,11.665,0;-11.081,10.9932,0;-11.0465,11.6995,0;-6.3723,3.3619,0;-7.3235,3.6702,0;-7.0021,3.0404,0;-.3021,3.1759,0;-1.0438,2.5052,0;-2.9921,6.1504,0;-3.7338,5.4797,0;-6.9742,7.9537,0;-7.7149,7.2819,0;1.7572,2.7169,0;2.6227,2.216,0;2.4413,3.7652,0;.835,1.9145,0;
Duplicates	CHEMBL5196994_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196994_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196994_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196994_p7.sdf