CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102929_p0 (3040)

Formula C₂₄H₃₀N₂O₄S

MW 442.57

InChIKey UCAOEOZGCIGAIW-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 -86.40467

PM7_Total_Energy_ev -5081.69609

PM7_Electronic_Energy_ev -44183.19459

PM7_Dipole_Debye 6.8091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.256

PM7_LUMO_Energy_ev -0.515

PM7_COSMO_Area_square_ang 457.87

PM7_COSMO_Volue_cubic_ang 536.85

PM7_Electron_Affinity_ev 0.515

PM7_Ionization_Energy_ev 9.256

PM7_Energy_Gap_ev 8.741

PM7_Global_Hardness_ev 4.3705

PM7_Global_Softness_ev 0.22880677268047134

PM7_Chemical_Potential_ev -4.8855

PM7_Electronigativity_ev 4.8855

PM7_Back_Donation_Energy_ev -1.092625

PM7_Electrophilicity_ev 2.730592638142089

OPENEYE_Name ~{N}-[(1~{S},3~{S})-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]-2-methyl-benzenesulfonamide

SMILES c1ccc(c(c1)C)S(=O)(=O)NC2CCN(C2)CCCOc3ccc(cc3)C(=O)C4CC4

Canonical_SMILES O=C(c1ccc(cc1)OCCCN1CC[C@@H](C1)NS(=O)(=O)c1ccccc1C)C1CC1

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

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

AuxInfo 1/0/N:21,1,2,22,5,8,14,15,3,4,6,7,16,23,17,24,18,10,19,9,20,11,12,13,26,25,27,28,29,30,31/E:(7,8)(9,10)(11,12)(28,29)/CRV:31.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;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:3.9458,-4.1827,0;4.6183,-3.4426,0;3.1039,6.0518,0;2.2341,7.553,0;2.9674,-3.9761,0;2.2341,5.5478,0;1.3643,7.0491,0;4.3092,-2.4861,0;3.0995,7.0518,0;2.6583,-3.0196,0;1.3599,6.0439,0;3.3276,-2.2697,0;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;.946,-2.658,0;.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;3.9717,-1.0107,0;.4947,5.5426,0;3.0202,-1.3182,0;4.0996,-4.6585,0;5.1071,-3.548,0;3.5377,5.803,0;2.2341,8.053,0;2.6327,-4.3476,0;2.2364,5.0478,0;.9317,7.2997,0;4.6455,-2.116,0;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;1.0493,-2.1688,0;.8427,-3.1472,0;.4568,-2.5547,0;-.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 CHEMBL102929_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102929_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102929_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102929_p0.sdf

Formula	C₂₄H₃₀N₂O₄S
MW	442.57
InChIKey	UCAOEOZGCIGAIW-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	-86.40467
PM7_Total_Energy_ev	-5081.69609
PM7_Electronic_Energy_ev	-44183.19459
PM7_Dipole_Debye	6.8091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.256
PM7_LUMO_Energy_ev	-0.515
PM7_COSMO_Area_square_ang	457.87
PM7_COSMO_Volue_cubic_ang	536.85
PM7_Electron_Affinity_ev	0.515
PM7_Ionization_Energy_ev	9.256
PM7_Energy_Gap_ev	8.741
PM7_Global_Hardness_ev	4.3705
PM7_Global_Softness_ev	0.22880677268047134
PM7_Chemical_Potential_ev	-4.8855
PM7_Electronigativity_ev	4.8855
PM7_Back_Donation_Energy_ev	-1.092625
PM7_Electrophilicity_ev	2.730592638142089
OPENEYE_Name	~{N}-[(1~{S},3~{S})-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]-2-methyl-benzenesulfonamide
SMILES	c1ccc(c(c1)C)S(=O)(=O)NC2CCN(C2)CCCOc3ccc(cc3)C(=O)C4CC4
Canonical_SMILES	O=C(c1ccc(cc1)OCCCN1CC[C@@H](C1)NS(=O)(=O)c1ccccc1C)C1CC1
InChI	1/C24H30N2O4S/c1-18-5-2-3-6-23(18)31(28,29)25-21-13-15-26(17-21)14-4-16-30-22-11-9-20(10-12-22)24(27)19-7-8-19/h2-3,5-6,9-12,19,21,25H,4,7-8,13-17H2,1H3
InChI_3D	1S/C24H30N2O4S/c1-18-5-2-3-6-23(18)31(28,29)25-21-13-15-26(17-21)14-4-16-30-22-11-9-20(10-12-22)24(27)19-7-8-19/h2-3,5-6,9-12,19,21,25H,4,7-8,13-17H2,1H3/t21-/m0/s1
AuxInfo	1/0/N:21,1,2,22,5,8,14,15,3,4,6,7,16,23,17,24,18,10,19,9,20,11,12,13,26,25,27,28,29,30,31/E:(7,8)(9,10)(11,12)(28,29)/CRV:31.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;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:3.9458,-4.1827,0;4.6183,-3.4426,0;3.1039,6.0518,0;2.2341,7.553,0;2.9674,-3.9761,0;2.2341,5.5478,0;1.3643,7.0491,0;4.3092,-2.4861,0;3.0995,7.0518,0;2.6583,-3.0196,0;1.3599,6.0439,0;3.3276,-2.2697,0;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;.946,-2.658,0;.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;3.9717,-1.0107,0;.4947,5.5426,0;3.0202,-1.3182,0;4.0996,-4.6585,0;5.1071,-3.548,0;3.5377,5.803,0;2.2341,8.053,0;2.6327,-4.3476,0;2.2364,5.0478,0;.9317,7.2997,0;4.6455,-2.116,0;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;1.0493,-2.1688,0;.8427,-3.1472,0;.4568,-2.5547,0;-.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	CHEMBL102929_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102929_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102929_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102929_p0.sdf