CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190173_p0 (2532345)

Formula C₂₄H₃₁NO₄S

MW 429.57

InChIKey JIRQFZFVXUEQOX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 4.6266

PSA 75.22

MR 123.484

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.21612

PM7_Total_Energy_ev -4909.03523

PM7_Electronic_Energy_ev -40891.01547

PM7_Dipole_Debye 4.9278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev 0.035

PM7_COSMO_Area_square_ang 467.08

PM7_COSMO_Volue_cubic_ang 532.12

PM7_Electron_Affinity_ev -0.035

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 8.963

PM7_Global_Hardness_ev 4.4815

PM7_Global_Softness_ev 0.22313957380341404

PM7_Chemical_Potential_ev -4.4465

PM7_Electronigativity_ev 4.4465

PM7_Back_Donation_Energy_ev -1.120375

PM7_Electrophilicity_ev 2.205886672988955

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

SMILES c1cc(ccc1CN2CCCC2CO)COc3cc(cc(c3)CS(=O)(=O)C4CC4)C

Canonical_SMILES OC[C@H]1CCCN1Cc1ccc(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

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/t22-/m1/s1

AuxInfo 1/0/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)/CRV:30.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.3717,4.7888,0;1.3633,4.7914,0;-.3732,5.794,0;1.3618,5.7966,0;3.0952,9.8122,0;2.2299,8.3082,0;1.3601,9.8095,0;.4966,4.2926,0;.4935,6.303,0;3.0997,8.8122,0;2.2299,10.3134,0;1.3557,8.8043,0;;3.2161,14.2381,0;2.5735,15.0044,0;1.0015,0,0;-.3065,.9518,0;2.2296,14.0634,0;1.3133,.9518,0;3.9672,8.3147,0;.4981,3.2926,0;.492,7.303,0;2.2298,11.3134,0;1.8142,1.8173,0;.5008,1.5426,0;3.2297,12.3135,0;1.2297,12.3133,0;2.3151,2.6828,0;.4905,8.303,0;2.2297,12.3134,0;-.8039,4.5375,0;1.7964,4.5415,0;-.8073,6.042,0;1.7952,6.046,0;3.5279,10.0628,0;2.2322,7.8082,0;.9275,10.0601,0;.0518,-.4973,0;-.4893,-.1031,0;3.6491,14.4882,0;3.3873,13.7684,0;2.1408,15.2548,0;2.8952,15.3872,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7372,14.1505,0;1.7697,.7476,0;4.2159,8.7485,0;3.7185,7.881,0;4.4009,8.066,0;.9981,3.2934,0;-.0019,3.2918,0;-.008,7.3022,0;.992,7.3038,0;1.7298,11.3133,0;2.7298,11.3134,0;2.247,1.5668,0;1.3815,2.0678,0;2.8151,2.6823,0;

Duplicates CHEMBL5190173_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190173_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190173_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190173_p0.sdf

Formula	C₂₄H₃₁NO₄S
MW	429.57
InChIKey	JIRQFZFVXUEQOX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	4.6266
PSA	75.22
MR	123.484
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.21612
PM7_Total_Energy_ev	-4909.03523
PM7_Electronic_Energy_ev	-40891.01547
PM7_Dipole_Debye	4.9278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	0.035
PM7_COSMO_Area_square_ang	467.08
PM7_COSMO_Volue_cubic_ang	532.12
PM7_Electron_Affinity_ev	-0.035
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	8.963
PM7_Global_Hardness_ev	4.4815
PM7_Global_Softness_ev	0.22313957380341404
PM7_Chemical_Potential_ev	-4.4465
PM7_Electronigativity_ev	4.4465
PM7_Back_Donation_Energy_ev	-1.120375
PM7_Electrophilicity_ev	2.205886672988955
OPENEYE_Name	[(1~{R},2~{R})-1-[[4-[[3-(cyclopropylsulfonylmethyl)-5-methyl-phenoxy]methyl]phenyl]methyl]pyrrolidin-2-yl]methanol
SMILES	c1cc(ccc1CN2CCCC2CO)COc3cc(cc(c3)CS(=O)(=O)C4CC4)C
Canonical_SMILES	OC[C@H]1CCCN1Cc1ccc(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
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/t22-/m1/s1
AuxInfo	1/0/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)/CRV:30.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.3717,4.7888,0;1.3633,4.7914,0;-.3732,5.794,0;1.3618,5.7966,0;3.0952,9.8122,0;2.2299,8.3082,0;1.3601,9.8095,0;.4966,4.2926,0;.4935,6.303,0;3.0997,8.8122,0;2.2299,10.3134,0;1.3557,8.8043,0;;3.2161,14.2381,0;2.5735,15.0044,0;1.0015,0,0;-.3065,.9518,0;2.2296,14.0634,0;1.3133,.9518,0;3.9672,8.3147,0;.4981,3.2926,0;.492,7.303,0;2.2298,11.3134,0;1.8142,1.8173,0;.5008,1.5426,0;3.2297,12.3135,0;1.2297,12.3133,0;2.3151,2.6828,0;.4905,8.303,0;2.2297,12.3134,0;-.8039,4.5375,0;1.7964,4.5415,0;-.8073,6.042,0;1.7952,6.046,0;3.5279,10.0628,0;2.2322,7.8082,0;.9275,10.0601,0;.0518,-.4973,0;-.4893,-.1031,0;3.6491,14.4882,0;3.3873,13.7684,0;2.1408,15.2548,0;2.8952,15.3872,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7372,14.1505,0;1.7697,.7476,0;4.2159,8.7485,0;3.7185,7.881,0;4.4009,8.066,0;.9981,3.2934,0;-.0019,3.2918,0;-.008,7.3022,0;.992,7.3038,0;1.7298,11.3133,0;2.7298,11.3134,0;2.247,1.5668,0;1.3815,2.0678,0;2.8151,2.6823,0;
Duplicates	CHEMBL5190173_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190173_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190173_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190173_p0.sdf