CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102925_p0 (3035)

Formula C₂₅H₃₂N₂O₄S

MW 456.6

InChIKey JGRFHTWWWXEAHZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.76

logP 5.073

PSA 84.09

MR 129.357

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.61751

PM7_Total_Energy_ev -5231.71062

PM7_Electronic_Energy_ev -49008.4911

PM7_Dipole_Debye 7.63381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev -0.532

PM7_COSMO_Area_square_ang 440.15

PM7_COSMO_Volue_cubic_ang 578.19

PM7_Electron_Affinity_ev 0.532

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 8.704

PM7_Global_Hardness_ev 4.352

PM7_Global_Softness_ev 0.22977941176470587

PM7_Chemical_Potential_ev -4.884

PM7_Electronigativity_ev 4.884

PM7_Back_Donation_Energy_ev -1.088

PM7_Electrophilicity_ev 2.740516544117647

OPENEYE_Name ~{N}-[(1~{S},3~{S})-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]-4-ethyl-benzenesulfonamide

SMILES c1cc(ccc1C(=O)C2CC2)OCCCN3CCC(C3)NS(=O)(=O)c4ccc(cc4)CC

Canonical_SMILES CCc1ccc(cc1)S(=O)(=O)N[C@H]1CCN(C1)CCCOc1ccc(cc1)C(=O)C1CC1

InChI 1/C25H32N2O4S/c1-2-19-4-12-24(13-5-19)32(29,30)26-22-14-16-27(18-22)15-3-17-31-23-10-8-21(9-11-23)25(28)20-6-7-20/h4-5,8-13,20,22,26H,2-3,6-7,14-18H2,1H3

InChI_3D 1S/C25H32N2O4S/c1-2-19-4-12-24(13-5-19)32(29,30)26-22-14-16-27(18-22)15-3-17-31-23-10-8-21(9-11-23)25(28)20-6-7-20/h4-5,8-13,20,22,26H,2-3,6-7,14-18H2,1H3/t22-/m0/s1

AuxInfo 1/0/N:21,22,23,3,4,14,15,1,2,5,6,7,8,16,24,17,25,18,10,19,9,20,11,12,13,27,26,28,29,30,31,32/E:(4,5)(6,7)(8,9)(10,11)(12,13)(29,30)/CRV:32.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;s14;;s16;;s13s14s15;s16s18;;s10s21;;s23;s23;s17s18s24;s20;d13;;;s11s25;s12s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:3.1039,6.0518,0;2.2341,7.553,0;5.8582,.5106,0;6.3917,-1.1403,0;2.2341,5.5478,0;1.3643,7.0491,0;4.9017,.2015,0;5.4352,-1.4494,0;3.0995,7.0518,0;6.5984,-.1619,0;1.3599,6.0439,0;4.6854,-.7801,0;3.9647,7.5531,0;4.9495,8.7293,0;4.3058,9.4946,0;;-.3065,.9518,0;1.3133,.9518,0;3.9632,8.5531,0;1.0015,0,0;8.5015,.4531,0;7.5499,.1456,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;.5008,1.5426,0;2.7127,-.3666,0;4.8315,7.0544,0;2.0686,-1.6256,0;3.3276,-2.2697,0;.4947,5.5426,0;3.0202,-1.3182,0;3.5377,5.803,0;2.2341,8.053,0;5.9637,.9994,0;6.7632,-1.475,0;2.2364,5.0478,0;.9317,7.2997,0;4.5317,.5378,0;5.3319,-1.9386,0;5.3821,8.98,0;5.1214,8.2598,0;3.8727,9.7444,0;4.6269,9.8779,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;3.4707,8.6395,0;.9488,-.4972,0;8.6552,-.0227,0;8.3477,.9289,0;8.9773,.6068,0;7.7037,-.3302,0;7.3962,.6214,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;3.0478,.0044,0;

Duplicates CHEMBL102925_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102925_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102925_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102925_p0.sdf

Formula	C₂₅H₃₂N₂O₄S
MW	456.6
InChIKey	JGRFHTWWWXEAHZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.76
logP	5.073
PSA	84.09
MR	129.357
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.61751
PM7_Total_Energy_ev	-5231.71062
PM7_Electronic_Energy_ev	-49008.4911
PM7_Dipole_Debye	7.63381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	-0.532
PM7_COSMO_Area_square_ang	440.15
PM7_COSMO_Volue_cubic_ang	578.19
PM7_Electron_Affinity_ev	0.532
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	8.704
PM7_Global_Hardness_ev	4.352
PM7_Global_Softness_ev	0.22977941176470587
PM7_Chemical_Potential_ev	-4.884
PM7_Electronigativity_ev	4.884
PM7_Back_Donation_Energy_ev	-1.088
PM7_Electrophilicity_ev	2.740516544117647
OPENEYE_Name	~{N}-[(1~{S},3~{S})-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]-4-ethyl-benzenesulfonamide
SMILES	c1cc(ccc1C(=O)C2CC2)OCCCN3CCC(C3)NS(=O)(=O)c4ccc(cc4)CC
Canonical_SMILES	CCc1ccc(cc1)S(=O)(=O)N[C@H]1CCN(C1)CCCOc1ccc(cc1)C(=O)C1CC1
InChI	1/C25H32N2O4S/c1-2-19-4-12-24(13-5-19)32(29,30)26-22-14-16-27(18-22)15-3-17-31-23-10-8-21(9-11-23)25(28)20-6-7-20/h4-5,8-13,20,22,26H,2-3,6-7,14-18H2,1H3
InChI_3D	1S/C25H32N2O4S/c1-2-19-4-12-24(13-5-19)32(29,30)26-22-14-16-27(18-22)15-3-17-31-23-10-8-21(9-11-23)25(28)20-6-7-20/h4-5,8-13,20,22,26H,2-3,6-7,14-18H2,1H3/t22-/m0/s1
AuxInfo	1/0/N:21,22,23,3,4,14,15,1,2,5,6,7,8,16,24,17,25,18,10,19,9,20,11,12,13,27,26,28,29,30,31,32/E:(4,5)(6,7)(8,9)(10,11)(12,13)(29,30)/CRV:32.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;s14;;s16;;s13s14s15;s16s18;;s10s21;;s23;s23;s17s18s24;s20;d13;;;s11s25;s12s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;/rC:3.1039,6.0518,0;2.2341,7.553,0;5.8582,.5106,0;6.3917,-1.1403,0;2.2341,5.5478,0;1.3643,7.0491,0;4.9017,.2015,0;5.4352,-1.4494,0;3.0995,7.0518,0;6.5984,-.1619,0;1.3599,6.0439,0;4.6854,-.7801,0;3.9647,7.5531,0;4.9495,8.7293,0;4.3058,9.4946,0;;-.3065,.9518,0;1.3133,.9518,0;3.9632,8.5531,0;1.0015,0,0;8.5015,.4531,0;7.5499,.1456,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;.5008,1.5426,0;2.7127,-.3666,0;4.8315,7.0544,0;2.0686,-1.6256,0;3.3276,-2.2697,0;.4947,5.5426,0;3.0202,-1.3182,0;3.5377,5.803,0;2.2341,8.053,0;5.9637,.9994,0;6.7632,-1.475,0;2.2364,5.0478,0;.9317,7.2997,0;4.5317,.5378,0;5.3319,-1.9386,0;5.3821,8.98,0;5.1214,8.2598,0;3.8727,9.7444,0;4.6269,9.8779,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;3.4707,8.6395,0;.9488,-.4972,0;8.6552,-.0227,0;8.3477,.9289,0;8.9773,.6068,0;7.7037,-.3302,0;7.3962,.6214,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;3.0478,.0044,0;
Duplicates	CHEMBL102925_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102925_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102925_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102925_p0.sdf