CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196994_p0 (2539841)

Formula C₂₈H₃₃NO₄S

MW 479.63

InChIKey OHECMJDLGGYFFW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 70

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 4.62

logP 5.8317

PSA 75.22

MR 139.794

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.84469

PM7_Total_Energy_ev -5428.20526

PM7_Electronic_Energy_ev -47322.68883

PM7_Dipole_Debye 6.16347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.896

PM7_LUMO_Energy_ev -0.416

PM7_COSMO_Area_square_ang 516.59

PM7_COSMO_Volue_cubic_ang 589.98

PM7_Electron_Affinity_ev 0.416

PM7_Ionization_Energy_ev 8.896

PM7_Energy_Gap_ev 8.48

PM7_Global_Hardness_ev 4.24

PM7_Global_Softness_ev 0.2358490566037736

PM7_Chemical_Potential_ev -4.656

PM7_Electronigativity_ev 4.656

PM7_Back_Donation_Energy_ev -1.06

PM7_Electrophilicity_ev 2.5564075471698113

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

SMILES c1cc(ccc1CN2CCCC2CO)COc3cc(cc(c3)CS(=O)(=O)c4ccc(cc4)C)C

Canonical_SMILES OC[C@H]1CCCN1Cc1ccc(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

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/t26-/m1/s1

AuxInfo 1/0/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)/CRV:34.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.3705,4.0388,0;1.3645,4.0414,0;-.3721,5.044,0;1.3629,5.0466,0;1.3632,14.0762,0;3.0982,14.0764,0;1.3633,13.071,0;3.0983,13.0711,0;3.0964,9.0622,0;2.2311,7.5582,0;1.3613,9.0595,0;2.2306,14.5738,0;.4977,3.5426,0;.4947,5.553,0;3.1008,8.0622,0;2.231,9.5634,0;1.3569,8.0543,0;2.2308,12.5634,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2306,15.5738,0;3.9683,7.5647,0;.4993,2.5426,0;.4931,6.553,0;2.2309,10.5634,0;2.1899,2.4664,0;.5008,1.5426,0;1.2309,11.5633,0;3.2309,11.5635,0;2.6908,3.3319,0;.4916,7.553,0;2.2309,11.5634,0;-.8028,3.7875,0;1.7975,3.7915,0;-.8062,5.292,0;1.7963,5.296,0;.9305,14.3268,0;3.5308,14.327,0;.9295,12.8223,0;3.532,12.8225,0;3.529,9.3128,0;2.2333,7.0582,0;.9286,9.3101,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;2.7306,15.5738,0;1.7306,15.5737,0;2.2305,16.0738,0;4.217,7.9985,0;3.7196,7.131,0;4.4021,7.316,0;.9993,2.5434,0;-.0007,2.5418,0;-.0069,6.5522,0;.9931,6.5538,0;1.7309,10.5633,0;2.7309,10.5634,0;2.6227,2.216,0;1.7572,2.7169,0;3.1908,3.3314,0;

Duplicates CHEMBL5196994_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196994_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196994_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196994_p0.sdf

Formula	C₂₈H₃₃NO₄S
MW	479.63
InChIKey	OHECMJDLGGYFFW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	70
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	4.62
logP	5.8317
PSA	75.22
MR	139.794
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.84469
PM7_Total_Energy_ev	-5428.20526
PM7_Electronic_Energy_ev	-47322.68883
PM7_Dipole_Debye	6.16347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.896
PM7_LUMO_Energy_ev	-0.416
PM7_COSMO_Area_square_ang	516.59
PM7_COSMO_Volue_cubic_ang	589.98
PM7_Electron_Affinity_ev	0.416
PM7_Ionization_Energy_ev	8.896
PM7_Energy_Gap_ev	8.48
PM7_Global_Hardness_ev	4.24
PM7_Global_Softness_ev	0.2358490566037736
PM7_Chemical_Potential_ev	-4.656
PM7_Electronigativity_ev	4.656
PM7_Back_Donation_Energy_ev	-1.06
PM7_Electrophilicity_ev	2.5564075471698113
OPENEYE_Name	[(1~{R},2~{R})-1-[[4-[[3-methyl-5-(p-tolylsulfonylmethyl)phenoxy]methyl]phenyl]methyl]pyrrolidin-2-yl]methanol
SMILES	c1cc(ccc1CN2CCCC2CO)COc3cc(cc(c3)CS(=O)(=O)c4ccc(cc4)C)C
Canonical_SMILES	OC[C@H]1CCCN1Cc1ccc(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
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/t26-/m1/s1
AuxInfo	1/0/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)/CRV:34.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.3705,4.0388,0;1.3645,4.0414,0;-.3721,5.044,0;1.3629,5.0466,0;1.3632,14.0762,0;3.0982,14.0764,0;1.3633,13.071,0;3.0983,13.0711,0;3.0964,9.0622,0;2.2311,7.5582,0;1.3613,9.0595,0;2.2306,14.5738,0;.4977,3.5426,0;.4947,5.553,0;3.1008,8.0622,0;2.231,9.5634,0;1.3569,8.0543,0;2.2308,12.5634,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2306,15.5738,0;3.9683,7.5647,0;.4993,2.5426,0;.4931,6.553,0;2.2309,10.5634,0;2.1899,2.4664,0;.5008,1.5426,0;1.2309,11.5633,0;3.2309,11.5635,0;2.6908,3.3319,0;.4916,7.553,0;2.2309,11.5634,0;-.8028,3.7875,0;1.7975,3.7915,0;-.8062,5.292,0;1.7963,5.296,0;.9305,14.3268,0;3.5308,14.327,0;.9295,12.8223,0;3.532,12.8225,0;3.529,9.3128,0;2.2333,7.0582,0;.9286,9.3101,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;2.7306,15.5738,0;1.7306,15.5737,0;2.2305,16.0738,0;4.217,7.9985,0;3.7196,7.131,0;4.4021,7.316,0;.9993,2.5434,0;-.0007,2.5418,0;-.0069,6.5522,0;.9931,6.5538,0;1.7309,10.5633,0;2.7309,10.5634,0;2.6227,2.216,0;1.7572,2.7169,0;3.1908,3.3314,0;
Duplicates	CHEMBL5196994_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196994_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196994_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196994_p0.sdf