CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101748_p7 (1884)

Formula C₂₄H₂₈N₃O₄S

MW 454.56

InChIKey ICDXLEXUWOLRPG-ZOLPTTRGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 4.59648

PSA 109.08

MR 125.262

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.21742

PM7_Total_Energy_ev -5233.44295

PM7_Electronic_Energy_ev -46501.48276

PM7_Dipole_Debye 20.87029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.556

PM7_LUMO_Energy_ev -4.129

PM7_COSMO_Area_square_ang 455.25

PM7_COSMO_Volue_cubic_ang 560.41

PM7_Electron_Affinity_ev 4.129

PM7_Ionization_Energy_ev 11.556

PM7_Energy_Gap_ev 7.427

PM7_Global_Hardness_ev 3.7135

PM7_Global_Softness_ev 0.26928773394371885

PM7_Chemical_Potential_ev -7.8425

PM7_Electronigativity_ev 7.8425

PM7_Back_Donation_Energy_ev -0.928375

PM7_Electrophilicity_ev 8.281244950854989

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

SMILES C(#N)c1cccc(c1)S(=O)(=O)NC2CC[NH+](C2)CCCOc3ccc(cc3)C(=O)C4CC4

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

InChI 1/C24H27N3O4S/c25-16-18-3-1-4-23(15-18)32(29,30)26-21-11-13-27(17-21)12-2-14-31-22-9-7-20(8-10-22)24(28)19-5-6-19/h1,3-4,7-10,15,19,21,26H,2,5-6,11-14,17H2/p+1/fC24H28N3O4S/h27H/q+1

InChI_3D 1S/C24H27N3O4S/c25-16-18-3-1-4-23(15-18)32(29,30)26-21-11-13-27(17-21)12-2-14-31-22-9-7-20(8-10-22)24(28)19-5-6-19/h1,3-4,7-10,15,19,21,26H,2,5-6,11-14,17H2/p+1/t21-/m0/s1

AuxInfo 1/1/N:2,22,3,8,15,16,4,5,6,7,17,23,18,24,9,1,19,10,20,11,21,12,13,14,25,27,26,28,29,30,31,32/E:(5,6)(7,8)(9,10)(29,30)/F:m/E:m/CRV:32.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;s2;;s1s3d9;s4d5;s6d7;d8s9;s11;;s15;;s17;;s14s15s16;s17s19;;s22;s22;t1;s18s19s23;s21;d14;;;s12s24;s13s27d29d30;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;s27;s26;/rC:2.2981,-4.7191,0;4.6183,-3.4426,0;3.9458,-4.1827,0;-1.0882,7.1909,0;-2.7395,7.7235,0;-1.3968,6.2343,0;-3.048,6.7668,0;4.3092,-2.4861,0;2.6583,-3.0196,0;2.9674,-3.9761,0;-1.7612,7.9307,0;-2.3783,6.0174,0;3.3276,-2.2697,0;-1.4542,8.8824,0;-1.5104,10.4154,0;-2.5009,10.5528,0;;-.3065,.9518,0;1.3133,.9518,0;-2.1249,9.6241,0;1.0015,0,0;-1.3437,3.5823,0;-.673,2.8406,0;-2.0145,4.3239,0;1.6289,-5.4621,0;.5008,1.5426,0;2.7127,-.3666,0;-.4765,9.0925,0;3.9717,-1.0107,0;2.0686,-1.6256,0;-2.6852,5.0656,0;3.0202,-1.3182,0;5.1071,-3.548,0;4.0996,-4.6585,0;-.5996,7.2967,0;-3.0743,8.0948,0;-1.0603,5.8644,0;-3.5372,6.6633,0;4.6455,-2.116,0;2.1691,-2.9163,0;-1.3569,10.8913,0;-1.0683,10.1818,0;-2.9899,10.4483,0;-2.5191,11.0525,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.5486,9.3586,0;.9488,-.4972,0;-1.7146,3.2469,0;-.9729,3.9176,0;-.3021,3.1759,0;-1.0438,2.5052,0;-2.3853,3.9886,0;-1.6436,4.6593,0;3.0478,.0044,0;.835,1.9145,0;

Duplicates CHEMBL101748_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101748_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101748_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101748_p7.sdf

Formula	C₂₄H₂₈N₃O₄S
MW	454.56
InChIKey	ICDXLEXUWOLRPG-ZOLPTTRGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	4.59648
PSA	109.08
MR	125.262
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.21742
PM7_Total_Energy_ev	-5233.44295
PM7_Electronic_Energy_ev	-46501.48276
PM7_Dipole_Debye	20.87029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.556
PM7_LUMO_Energy_ev	-4.129
PM7_COSMO_Area_square_ang	455.25
PM7_COSMO_Volue_cubic_ang	560.41
PM7_Electron_Affinity_ev	4.129
PM7_Ionization_Energy_ev	11.556
PM7_Energy_Gap_ev	7.427
PM7_Global_Hardness_ev	3.7135
PM7_Global_Softness_ev	0.26928773394371885
PM7_Chemical_Potential_ev	-7.8425
PM7_Electronigativity_ev	7.8425
PM7_Back_Donation_Energy_ev	-0.928375
PM7_Electrophilicity_ev	8.281244950854989
OPENEYE_Name	3-cyano-~{N}-[(1~{S},3~{S})-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-1-ium-3-yl]benzenesulfonamide
SMILES	C(#N)c1cccc(c1)S(=O)(=O)NC2CC[NH+](C2)CCCOc3ccc(cc3)C(=O)C4CC4
Canonical_SMILES	N#Cc1cccc(c1)S(=O)(=O)N[C@H]1CC[N@H+](C1)CCCOc1ccc(cc1)C(=O)C1CC1
InChI	1/C24H27N3O4S/c25-16-18-3-1-4-23(15-18)32(29,30)26-21-11-13-27(17-21)12-2-14-31-22-9-7-20(8-10-22)24(28)19-5-6-19/h1,3-4,7-10,15,19,21,26H,2,5-6,11-14,17H2/p+1/fC24H28N3O4S/h27H/q+1
InChI_3D	1S/C24H27N3O4S/c25-16-18-3-1-4-23(15-18)32(29,30)26-21-11-13-27(17-21)12-2-14-31-22-9-7-20(8-10-22)24(28)19-5-6-19/h1,3-4,7-10,15,19,21,26H,2,5-6,11-14,17H2/p+1/t21-/m0/s1
AuxInfo	1/1/N:2,22,3,8,15,16,4,5,6,7,17,23,18,24,9,1,19,10,20,11,21,12,13,14,25,27,26,28,29,30,31,32/E:(5,6)(7,8)(9,10)(29,30)/F:m/E:m/CRV:32.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;s2;;s1s3d9;s4d5;s6d7;d8s9;s11;;s15;;s17;;s14s15s16;s17s19;;s22;s22;t1;s18s19s23;s21;d14;;;s12s24;s13s27d29d30;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;s27;s26;/rC:2.2981,-4.7191,0;4.6183,-3.4426,0;3.9458,-4.1827,0;-1.0882,7.1909,0;-2.7395,7.7235,0;-1.3968,6.2343,0;-3.048,6.7668,0;4.3092,-2.4861,0;2.6583,-3.0196,0;2.9674,-3.9761,0;-1.7612,7.9307,0;-2.3783,6.0174,0;3.3276,-2.2697,0;-1.4542,8.8824,0;-1.5104,10.4154,0;-2.5009,10.5528,0;;-.3065,.9518,0;1.3133,.9518,0;-2.1249,9.6241,0;1.0015,0,0;-1.3437,3.5823,0;-.673,2.8406,0;-2.0145,4.3239,0;1.6289,-5.4621,0;.5008,1.5426,0;2.7127,-.3666,0;-.4765,9.0925,0;3.9717,-1.0107,0;2.0686,-1.6256,0;-2.6852,5.0656,0;3.0202,-1.3182,0;5.1071,-3.548,0;4.0996,-4.6585,0;-.5996,7.2967,0;-3.0743,8.0948,0;-1.0603,5.8644,0;-3.5372,6.6633,0;4.6455,-2.116,0;2.1691,-2.9163,0;-1.3569,10.8913,0;-1.0683,10.1818,0;-2.9899,10.4483,0;-2.5191,11.0525,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.5486,9.3586,0;.9488,-.4972,0;-1.7146,3.2469,0;-.9729,3.9176,0;-.3021,3.1759,0;-1.0438,2.5052,0;-2.3853,3.9886,0;-1.6436,4.6593,0;3.0478,.0044,0;.835,1.9145,0;
Duplicates	CHEMBL101748_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101748_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101748_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101748_p7.sdf