CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190173_p7 (2532346)

Formula C₂₄H₃₂NO₄S

MW 430.58

InChIKey JIRQFZFVXUEQOX-CORVZROLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 65

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 3.25

logP 4.8408

PSA 76.42

MR 124.447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.92511

PM7_Total_Energy_ev -4916.48569

PM7_Electronic_Energy_ev -41567.9759

PM7_Dipole_Debye 21.9631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.807

PM7_LUMO_Energy_ev -3.89

PM7_COSMO_Area_square_ang 466.91

PM7_COSMO_Volue_cubic_ang 537.29

PM7_Electron_Affinity_ev 3.89

PM7_Ionization_Energy_ev 10.807

PM7_Energy_Gap_ev 6.917

PM7_Global_Hardness_ev 3.4585

PM7_Global_Softness_ev 0.28914269191846176

PM7_Chemical_Potential_ev -7.3485

PM7_Electronigativity_ev 7.3485

PM7_Back_Donation_Energy_ev -0.864625

PM7_Electrophilicity_ev 7.806918064189678

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

SMILES c1cc(ccc1C[NH+]2CCCC2CO)COc3cc(cc(c3)CS(=O)(=O)C4CC4)C

Canonical_SMILES OC[C@H]1CCC[N@@H+]1Cc1ccc(cc1)COc1cc(C)cc(c1)CS(=O)(=O)C1CC1

InChI 1/C24H31NO4S/c1-18-11-21(17-30(27,28)24-8-9-24)13-23(12-18)29-16-20-6-4-19(5-7-20)14-25-10-2-3-22(25)15-26/h4-7,11-13,22,24,26H,2-3,8-10,14-17H2,1H3/p+1/fC24H32NO4S/h25H/q+1

InChI_3D 1S/C24H31NO4S/c1-18-11-21(17-30(27,28)24-8-9-24)13-23(12-18)29-16-20-6-4-19(5-7-20)14-25-10-2-3-22(25)15-26/h4-7,11-13,22,24,26H,2-3,8-10,14-17H2,1H3/p+1/t22-/m1/s1

AuxInfo 1/1/N:20,13,16,1,2,3,4,14,15,17,5,6,7,21,24,22,23,10,8,9,11,19,12,18,25,28,26,27,29,30/E:(4,5)(6,7)(8,9)(27,28)/F:m/E:m/CRV:30.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;;;s14;s13;s13;s14s15;s16;s10;s8;s9;s11;s19;s17s19s21;;;s24;s12s22;s18s23d26d27;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s25;/rC:-1.034,4.5331,0;-2.3208,3.3694,0;-1.7082,5.2787,0;-2.9951,4.1149,0;-6.9769,5.9245,0;-5.6899,7.0882,0;-5.3255,5.3919,0;-1.3437,3.5823,0;-2.6922,5.0734,0;-6.6727,6.8771,0;-6.3083,5.1808,0;-5.0114,6.3467,0;;-8.4569,1.7515,0;-8.082,.8245,0;1.0015,0,0;-.3065,.9518,0;-7.4646,1.6135,0;1.3133,.9518,0;-7.3445,7.6178,0;-.673,2.8406,0;-3.3629,5.815,0;-6.6167,4.2295,0;2.1899,2.4664,0;.5008,1.5426,0;-7.8763,3.5866,0;-5.9737,2.9699,0;2.6908,3.3319,0;-4.0337,6.5567,0;-6.925,3.2782,0;-.545,4.6374,0;-2.4736,2.8933,0;-1.5534,5.7541,0;-3.4836,4.0085,0;-7.4658,5.8194,0;-5.5379,7.5645,0;-4.9913,5.0201,0;.0518,-.4973,0;-.4893,-.1031,0;-8.9459,1.6472,0;-8.4749,2.2512,0;-7.7475,.4528,0;-8.506,.5595,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;-7.0231,1.3788,0;1.7697,.7476,0;-7.7149,7.2819,0;-6.9742,7.9537,0;-7.6804,7.9882,0;-1.0438,2.5052,0;-.3021,3.1759,0;-2.9921,6.1504,0;-3.7338,5.4797,0;-6.141,4.0754,0;-7.0923,4.3837,0;1.7572,2.7169,0;2.6227,2.216,0;2.4413,3.7652,0;.835,1.9145,0;

Duplicates CHEMBL5190173_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190173_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190173_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190173_p7.sdf

Formula	C₂₄H₃₂NO₄S
MW	430.58
InChIKey	JIRQFZFVXUEQOX-CORVZROLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	65
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	3.25
logP	4.8408
PSA	76.42
MR	124.447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.92511
PM7_Total_Energy_ev	-4916.48569
PM7_Electronic_Energy_ev	-41567.9759
PM7_Dipole_Debye	21.9631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.807
PM7_LUMO_Energy_ev	-3.89
PM7_COSMO_Area_square_ang	466.91
PM7_COSMO_Volue_cubic_ang	537.29
PM7_Electron_Affinity_ev	3.89
PM7_Ionization_Energy_ev	10.807
PM7_Energy_Gap_ev	6.917
PM7_Global_Hardness_ev	3.4585
PM7_Global_Softness_ev	0.28914269191846176
PM7_Chemical_Potential_ev	-7.3485
PM7_Electronigativity_ev	7.3485
PM7_Back_Donation_Energy_ev	-0.864625
PM7_Electrophilicity_ev	7.806918064189678
OPENEYE_Name	[(1~{R},2~{R})-1-[[4-[[3-(cyclopropylsulfonylmethyl)-5-methyl-phenoxy]methyl]phenyl]methyl]pyrrolidin-1-ium-2-yl]methanol
SMILES	c1cc(ccc1C[NH+]2CCCC2CO)COc3cc(cc(c3)CS(=O)(=O)C4CC4)C
Canonical_SMILES	OC[C@H]1CCC[N@@H+]1Cc1ccc(cc1)COc1cc(C)cc(c1)CS(=O)(=O)C1CC1
InChI	1/C24H31NO4S/c1-18-11-21(17-30(27,28)24-8-9-24)13-23(12-18)29-16-20-6-4-19(5-7-20)14-25-10-2-3-22(25)15-26/h4-7,11-13,22,24,26H,2-3,8-10,14-17H2,1H3/p+1/fC24H32NO4S/h25H/q+1
InChI_3D	1S/C24H31NO4S/c1-18-11-21(17-30(27,28)24-8-9-24)13-23(12-18)29-16-20-6-4-19(5-7-20)14-25-10-2-3-22(25)15-26/h4-7,11-13,22,24,26H,2-3,8-10,14-17H2,1H3/p+1/t22-/m1/s1
AuxInfo	1/1/N:20,13,16,1,2,3,4,14,15,17,5,6,7,21,24,22,23,10,8,9,11,19,12,18,25,28,26,27,29,30/E:(4,5)(6,7)(8,9)(27,28)/F:m/E:m/CRV:30.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;s3d4;d5s6;s5d7;d6s7;;;s14;s13;s13;s14s15;s16;s10;s8;s9;s11;s19;s17s19s21;;;s24;s12s22;s18s23d26d27;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s25;/rC:-1.034,4.5331,0;-2.3208,3.3694,0;-1.7082,5.2787,0;-2.9951,4.1149,0;-6.9769,5.9245,0;-5.6899,7.0882,0;-5.3255,5.3919,0;-1.3437,3.5823,0;-2.6922,5.0734,0;-6.6727,6.8771,0;-6.3083,5.1808,0;-5.0114,6.3467,0;;-8.4569,1.7515,0;-8.082,.8245,0;1.0015,0,0;-.3065,.9518,0;-7.4646,1.6135,0;1.3133,.9518,0;-7.3445,7.6178,0;-.673,2.8406,0;-3.3629,5.815,0;-6.6167,4.2295,0;2.1899,2.4664,0;.5008,1.5426,0;-7.8763,3.5866,0;-5.9737,2.9699,0;2.6908,3.3319,0;-4.0337,6.5567,0;-6.925,3.2782,0;-.545,4.6374,0;-2.4736,2.8933,0;-1.5534,5.7541,0;-3.4836,4.0085,0;-7.4658,5.8194,0;-5.5379,7.5645,0;-4.9913,5.0201,0;.0518,-.4973,0;-.4893,-.1031,0;-8.9459,1.6472,0;-8.4749,2.2512,0;-7.7475,.4528,0;-8.506,.5595,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;-7.0231,1.3788,0;1.7697,.7476,0;-7.7149,7.2819,0;-6.9742,7.9537,0;-7.6804,7.9882,0;-1.0438,2.5052,0;-.3021,3.1759,0;-2.9921,6.1504,0;-3.7338,5.4797,0;-6.141,4.0754,0;-7.0923,4.3837,0;1.7572,2.7169,0;2.6227,2.216,0;2.4413,3.7652,0;.835,1.9145,0;
Duplicates	CHEMBL5190173_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190173_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190173_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190173_p7.sdf