CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102929_p7 (3041)

Formula C₂₄H₃₁N₂O₄S

MW 443.58

InChIKey UCAOEOZGCIGAIW-GAJFPTPCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 5.0332

PSA 85.29

MR 125.513

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.25449

PM7_Total_Energy_ev -5088.71148

PM7_Electronic_Energy_ev -44408.36874

PM7_Dipole_Debye 15.76852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.598

PM7_LUMO_Energy_ev -4.005

PM7_COSMO_Area_square_ang 461.17

PM7_COSMO_Volue_cubic_ang 542.37

PM7_Electron_Affinity_ev 4.005

PM7_Ionization_Energy_ev 11.598

PM7_Energy_Gap_ev 7.593

PM7_Global_Hardness_ev 3.7965

PM7_Global_Softness_ev 0.26340050046095087

PM7_Chemical_Potential_ev -7.8015

PM7_Electronigativity_ev 7.8015

PM7_Back_Donation_Energy_ev -0.949125

PM7_Electrophilicity_ev 8.015725306203082

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

SMILES c1ccc(c(c1)C)S(=O)(=O)NC2CC[NH+](C2)CCCOc3ccc(cc3)C(=O)C4CC4

Canonical_SMILES O=C(c1ccc(cc1)OCCC[N@@H+]1CC[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/p+1/fC24H31N2O4S/h26H/q+1

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/p+1/t21-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:31.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:3.9458,-4.1827,0;4.6183,-3.4426,0;-1.0882,7.1909,0;-2.7395,7.7235,0;2.9674,-3.9761,0;-1.3968,6.2343,0;-3.048,6.7668,0;4.3092,-2.4861,0;-1.7612,7.9307,0;2.6583,-3.0196,0;-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;.946,-2.658,0;-1.3437,3.5823,0;-.673,2.8406,0;-2.0145,4.3239,0;.5008,1.5426,0;2.7127,-.3666,0;-.4765,9.0925,0;2.0686,-1.6256,0;3.9717,-1.0107,0;-2.6852,5.0656,0;3.0202,-1.3182,0;4.0996,-4.6585,0;5.1071,-3.548,0;-.5996,7.2967,0;-3.0743,8.0948,0;2.6327,-4.3476,0;-1.0603,5.8644,0;-3.5372,6.6633,0;4.6455,-2.116,0;-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;1.0493,-2.1688,0;.8427,-3.1472,0;.4568,-2.5547,0;-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 CHEMBL102929_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102929_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102929_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102929_p7.sdf

Formula	C₂₄H₃₁N₂O₄S
MW	443.58
InChIKey	UCAOEOZGCIGAIW-GAJFPTPCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	5.0332
PSA	85.29
MR	125.513
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.25449
PM7_Total_Energy_ev	-5088.71148
PM7_Electronic_Energy_ev	-44408.36874
PM7_Dipole_Debye	15.76852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.598
PM7_LUMO_Energy_ev	-4.005
PM7_COSMO_Area_square_ang	461.17
PM7_COSMO_Volue_cubic_ang	542.37
PM7_Electron_Affinity_ev	4.005
PM7_Ionization_Energy_ev	11.598
PM7_Energy_Gap_ev	7.593
PM7_Global_Hardness_ev	3.7965
PM7_Global_Softness_ev	0.26340050046095087
PM7_Chemical_Potential_ev	-7.8015
PM7_Electronigativity_ev	7.8015
PM7_Back_Donation_Energy_ev	-0.949125
PM7_Electrophilicity_ev	8.015725306203082
OPENEYE_Name	~{N}-[(1~{S},3~{S})-1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-1-ium-3-yl]-2-methyl-benzenesulfonamide
SMILES	c1ccc(c(c1)C)S(=O)(=O)NC2CC[NH+](C2)CCCOc3ccc(cc3)C(=O)C4CC4
Canonical_SMILES	O=C(c1ccc(cc1)OCCC[N@@H+]1CC[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/p+1/fC24H31N2O4S/h26H/q+1
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/p+1/t21-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:31.6/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:3.9458,-4.1827,0;4.6183,-3.4426,0;-1.0882,7.1909,0;-2.7395,7.7235,0;2.9674,-3.9761,0;-1.3968,6.2343,0;-3.048,6.7668,0;4.3092,-2.4861,0;-1.7612,7.9307,0;2.6583,-3.0196,0;-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;.946,-2.658,0;-1.3437,3.5823,0;-.673,2.8406,0;-2.0145,4.3239,0;.5008,1.5426,0;2.7127,-.3666,0;-.4765,9.0925,0;2.0686,-1.6256,0;3.9717,-1.0107,0;-2.6852,5.0656,0;3.0202,-1.3182,0;4.0996,-4.6585,0;5.1071,-3.548,0;-.5996,7.2967,0;-3.0743,8.0948,0;2.6327,-4.3476,0;-1.0603,5.8644,0;-3.5372,6.6633,0;4.6455,-2.116,0;-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;1.0493,-2.1688,0;.8427,-3.1472,0;.4568,-2.5547,0;-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	CHEMBL102929_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102929_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102929_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102929_p7.sdf