CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103027_p0 (3137)

Formula C₂₄H₃₀N₂O₄S

MW 442.57

InChIKey QAPJOZONDSMYPF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 10

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 3.4

logP 4.819

PSA 84.09

MR 124.55

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.30301

PM7_Total_Energy_ev -5081.75998

PM7_Electronic_Energy_ev -45864.45983

PM7_Dipole_Debye 6.43399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.293

PM7_LUMO_Energy_ev -0.525

PM7_COSMO_Area_square_ang 433.04

PM7_COSMO_Volue_cubic_ang 549.14

PM7_Electron_Affinity_ev 0.525

PM7_Ionization_Energy_ev 9.293

PM7_Energy_Gap_ev 8.768

PM7_Global_Hardness_ev 4.384

PM7_Global_Softness_ev 0.2281021897810219

PM7_Chemical_Potential_ev -4.909

PM7_Electronigativity_ev 4.909

PM7_Back_Donation_Energy_ev -1.096

PM7_Electrophilicity_ev 2.7484353330291973

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

SMILES c1cc(cc(c1)S(=O)(=O)NC2CCN(C2)CCCOc3ccc(cc3)C(=O)C4CC4)C

Canonical_SMILES Cc1cccc(c1)S(=O)(=O)N[C@H]1CCN(C1)CCCOc1ccc(cc1)C(=O)C1CC1

InChI 1/C24H30N2O4S/c1-18-4-2-5-23(16-18)31(28,29)25-21-12-14-26(17-21)13-3-15-30-22-10-8-20(9-11-22)24(27)19-6-7-19/h2,4-5,8-11,16,19,21,25H,3,6-7,12-15,17H2,1H3

InChI_3D 1S/C24H30N2O4S/c1-18-4-2-5-23(16-18)31(28,29)25-21-12-14-26(17-21)13-3-15-30-22-10-8-20(9-11-22)24(27)19-6-7-19/h2,4-5,8-11,16,19,21,25H,3,6-7,12-15,17H2,1H3/t21-/m0/s1

AuxInfo 1/0/N:21,1,22,4,7,14,15,2,3,5,6,16,23,17,24,8,18,10,19,9,20,11,12,13,26,25,27,28,29,30,31/E:(6,7)(8,9)(10,11)(28,29)/CRV:31.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;d7s8;s9;;s14;;s16;;s13s14s15;s16s18;s10;;s22;s22;s17s18s23;s20;d13;;;s11s24;s12s26d28d29;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;s26;/rC:2.234,-3.8189,0;3.1039,6.0518,0;2.2341,7.553,0;3.2125,-4.0256,0;2.2341,5.5478,0;1.3643,7.0491,0;1.9249,-2.8624,0;3.5759,-2.3289,0;3.0995,7.0518,0;3.885,-3.2855,0;1.3599,6.0439,0;2.5943,-2.1126,0;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;4.8625,-3.4964,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;.5008,1.5426,0;1.9793,-.2095,0;4.8315,7.0544,0;1.3352,-1.4685,0;3.2384,-.8536,0;.4947,5.5426,0;2.2868,-1.161,0;1.8994,-4.1905,0;3.5377,5.803,0;2.2341,8.053,0;3.3662,-4.5014,0;2.2364,5.0478,0;.9317,7.2997,0;1.4357,-2.7591,0;3.9121,-1.9589,0;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;4.9679,-3.0076,0;4.757,-3.9851,0;5.3512,-3.6018,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;2.3145,.1615,0;

Duplicates CHEMBL103027_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103027_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103027_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103027_p0.sdf

Formula	C₂₄H₃₀N₂O₄S
MW	442.57
InChIKey	QAPJOZONDSMYPF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	10
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	3.4
logP	4.819
PSA	84.09
MR	124.55
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.30301
PM7_Total_Energy_ev	-5081.75998
PM7_Electronic_Energy_ev	-45864.45983
PM7_Dipole_Debye	6.43399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.293
PM7_LUMO_Energy_ev	-0.525
PM7_COSMO_Area_square_ang	433.04
PM7_COSMO_Volue_cubic_ang	549.14
PM7_Electron_Affinity_ev	0.525
PM7_Ionization_Energy_ev	9.293
PM7_Energy_Gap_ev	8.768
PM7_Global_Hardness_ev	4.384
PM7_Global_Softness_ev	0.2281021897810219
PM7_Chemical_Potential_ev	-4.909
PM7_Electronigativity_ev	4.909
PM7_Back_Donation_Energy_ev	-1.096
PM7_Electrophilicity_ev	2.7484353330291973
OPENEYE_Name	~{N}-[(1~{S},3~{S})-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]-3-methyl-benzenesulfonamide
SMILES	c1cc(cc(c1)S(=O)(=O)NC2CCN(C2)CCCOc3ccc(cc3)C(=O)C4CC4)C
Canonical_SMILES	Cc1cccc(c1)S(=O)(=O)N[C@H]1CCN(C1)CCCOc1ccc(cc1)C(=O)C1CC1
InChI	1/C24H30N2O4S/c1-18-4-2-5-23(16-18)31(28,29)25-21-12-14-26(17-21)13-3-15-30-22-10-8-20(9-11-22)24(27)19-6-7-19/h2,4-5,8-11,16,19,21,25H,3,6-7,12-15,17H2,1H3
InChI_3D	1S/C24H30N2O4S/c1-18-4-2-5-23(16-18)31(28,29)25-21-12-14-26(17-21)13-3-15-30-22-10-8-20(9-11-22)24(27)19-6-7-19/h2,4-5,8-11,16,19,21,25H,3,6-7,12-15,17H2,1H3/t21-/m0/s1
AuxInfo	1/0/N:21,1,22,4,7,14,15,2,3,5,6,16,23,17,24,8,18,10,19,9,20,11,12,13,26,25,27,28,29,30,31/E:(6,7)(8,9)(10,11)(28,29)/CRV:31.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;d7s8;s9;;s14;;s16;;s13s14s15;s16s18;s10;;s22;s22;s17s18s23;s20;d13;;;s11s24;s12s26d28d29;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;s26;/rC:2.234,-3.8189,0;3.1039,6.0518,0;2.2341,7.553,0;3.2125,-4.0256,0;2.2341,5.5478,0;1.3643,7.0491,0;1.9249,-2.8624,0;3.5759,-2.3289,0;3.0995,7.0518,0;3.885,-3.2855,0;1.3599,6.0439,0;2.5943,-2.1126,0;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;4.8625,-3.4964,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;.5008,1.5426,0;1.9793,-.2095,0;4.8315,7.0544,0;1.3352,-1.4685,0;3.2384,-.8536,0;.4947,5.5426,0;2.2868,-1.161,0;1.8994,-4.1905,0;3.5377,5.803,0;2.2341,8.053,0;3.3662,-4.5014,0;2.2364,5.0478,0;.9317,7.2997,0;1.4357,-2.7591,0;3.9121,-1.9589,0;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;4.9679,-3.0076,0;4.757,-3.9851,0;5.3512,-3.6018,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;2.3145,.1615,0;
Duplicates	CHEMBL103027_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103027_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103027_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103027_p0.sdf