CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102384_p0 (2532)

Formula C₂₃H₂₇ClN₂O₄S

MW 462.99

InChIKey SJDGVHQTEPPTSY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 61

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 3.72

logP 5.164

PSA 84.09

MR 124.594

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.32031

PM7_Total_Energy_ev -5185.11212

PM7_Electronic_Energy_ev -44139.63031

PM7_Dipole_Debye 6.15015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.301

PM7_LUMO_Energy_ev -0.98

PM7_COSMO_Area_square_ang 459.44

PM7_COSMO_Volue_cubic_ang 538.83

PM7_Electron_Affinity_ev 0.98

PM7_Ionization_Energy_ev 9.301

PM7_Energy_Gap_ev 8.321

PM7_Global_Hardness_ev 4.1605

PM7_Global_Softness_ev 0.24035572647518327

PM7_Chemical_Potential_ev -5.1405

PM7_Electronigativity_ev 5.1405

PM7_Back_Donation_Energy_ev -1.040125

PM7_Electrophilicity_ev 3.175668819853383

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

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

Canonical_SMILES O=C(c1ccc(cc1)OCCCN1CC[C@@H](C1)NS(=O)(=O)c1ccccc1Cl)C1CC1

InChI 1/C23H27ClN2O4S/c24-21-4-1-2-5-22(21)31(28,29)25-19-12-14-26(16-19)13-3-15-30-20-10-8-18(9-11-20)23(27)17-6-7-17/h1-2,4-5,8-11,17,19,25H,3,6-7,12-16H2

InChI_3D 1S/C23H27ClN2O4S/c24-21-4-1-2-5-22(21)31(28,29)25-19-12-14-26(16-19)13-3-15-30-20-10-8-18(9-11-20)23(27)17-6-7-17/h1-2,4-5,8-11,17,19,25H,3,6-7,12-16H2/t19-/m0/s1

AuxInfo 1/0/N:2,1,21,8,7,14,15,3,4,5,6,16,22,17,23,18,19,9,20,10,12,11,13,31,25,24,26,27,28,29,30/E:(6,7)(8,9)(10,11)(28,29)/CRV:31.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;d8s11;s9;;s14;;s16;;s13s14s15;s16s18;;s21;s21;s17s18s22;s20;d13;;;s10s23;s11s25d27d28;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s25;/rC:2.9591,-3.9652,0;3.9357,-4.1804,0;3.1039,6.0518,0;2.2341,7.553,0;2.2341,5.5478,0;1.3643,7.0491,0;2.6516,-3.0136,0;4.6117,-3.4365,0;3.0995,7.0518,0;1.3599,6.0439,0;3.3276,-2.2697,0;4.3111,-2.4774,0;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;.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;3.9717,-1.0107,0;2.0686,-1.6256,0;.4947,5.5426,0;3.0202,-1.3182,0;4.9836,-1.7373,0;2.6228,-4.3353,0;4.0873,-4.6569,0;3.5377,5.803,0;2.2341,8.053,0;2.2364,5.0478,0;.9317,7.2997,0;2.1629,-2.9082,0;5.1,-3.5441,0;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;-.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 CHEMBL102384_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102384_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102384_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102384_p0.sdf

Formula	C₂₃H₂₇ClN₂O₄S
MW	462.99
InChIKey	SJDGVHQTEPPTSY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	61
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	3.72
logP	5.164
PSA	84.09
MR	124.594
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.32031
PM7_Total_Energy_ev	-5185.11212
PM7_Electronic_Energy_ev	-44139.63031
PM7_Dipole_Debye	6.15015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.301
PM7_LUMO_Energy_ev	-0.98
PM7_COSMO_Area_square_ang	459.44
PM7_COSMO_Volue_cubic_ang	538.83
PM7_Electron_Affinity_ev	0.98
PM7_Ionization_Energy_ev	9.301
PM7_Energy_Gap_ev	8.321
PM7_Global_Hardness_ev	4.1605
PM7_Global_Softness_ev	0.24035572647518327
PM7_Chemical_Potential_ev	-5.1405
PM7_Electronigativity_ev	5.1405
PM7_Back_Donation_Energy_ev	-1.040125
PM7_Electrophilicity_ev	3.175668819853383
OPENEYE_Name	2-chloro-~{N}-[(1~{S},3~{S})-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide
SMILES	c1ccc(c(c1)S(=O)(=O)NC2CCN(C2)CCCOc3ccc(cc3)C(=O)C4CC4)Cl
Canonical_SMILES	O=C(c1ccc(cc1)OCCCN1CC[C@@H](C1)NS(=O)(=O)c1ccccc1Cl)C1CC1
InChI	1/C23H27ClN2O4S/c24-21-4-1-2-5-22(21)31(28,29)25-19-12-14-26(16-19)13-3-15-30-20-10-8-18(9-11-20)23(27)17-6-7-17/h1-2,4-5,8-11,17,19,25H,3,6-7,12-16H2
InChI_3D	1S/C23H27ClN2O4S/c24-21-4-1-2-5-22(21)31(28,29)25-19-12-14-26(16-19)13-3-15-30-20-10-8-18(9-11-20)23(27)17-6-7-17/h1-2,4-5,8-11,17,19,25H,3,6-7,12-16H2/t19-/m0/s1
AuxInfo	1/0/N:2,1,21,8,7,14,15,3,4,5,6,16,22,17,23,18,19,9,20,10,12,11,13,31,25,24,26,27,28,29,30/E:(6,7)(8,9)(10,11)(28,29)/CRV:31.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;d8s11;s9;;s14;;s16;;s13s14s15;s16s18;;s21;s21;s17s18s22;s20;d13;;;s10s23;s11s25d27d28;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s25;/rC:2.9591,-3.9652,0;3.9357,-4.1804,0;3.1039,6.0518,0;2.2341,7.553,0;2.2341,5.5478,0;1.3643,7.0491,0;2.6516,-3.0136,0;4.6117,-3.4365,0;3.0995,7.0518,0;1.3599,6.0439,0;3.3276,-2.2697,0;4.3111,-2.4774,0;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;.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;3.9717,-1.0107,0;2.0686,-1.6256,0;.4947,5.5426,0;3.0202,-1.3182,0;4.9836,-1.7373,0;2.6228,-4.3353,0;4.0873,-4.6569,0;3.5377,5.803,0;2.2341,8.053,0;2.2364,5.0478,0;.9317,7.2997,0;2.1629,-2.9082,0;5.1,-3.5441,0;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;-.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	CHEMBL102384_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102384_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102384_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102384_p0.sdf