CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108748_p7 (9369)

Formula C₂₇H₃₆N₂O₈S

MW 548.65

InChIKey QBRVNHPTUVFDIT-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.26

logP 4.1863

PSA 124.42

MR 146.511

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.67419

PM7_Total_Energy_ev -6710.46864

PM7_Electronic_Energy_ev -67224.02885

PM7_Dipole_Debye 20.26038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.051

PM7_LUMO_Energy_ev -0.61

PM7_COSMO_Area_square_ang 517.66

PM7_COSMO_Volue_cubic_ang 646.12

PM7_Electron_Affinity_ev 0.61

PM7_Ionization_Energy_ev 8.051

PM7_Energy_Gap_ev 7.441

PM7_Global_Hardness_ev 3.7205

PM7_Global_Softness_ev 0.268781077812122

PM7_Chemical_Potential_ev -4.3305

PM7_Electronigativity_ev 4.3305

PM7_Back_Donation_Energy_ev -0.930125

PM7_Electrophilicity_ev 2.5202567195269454

OPENEYE_Name (1~{R},2~{R},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-[2-methoxyethylsulfonyl(propyl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-1-ium-3-carboxylate

SMILES c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])c4ccc(cc4)OC)CCN(CCC)S(=O)(=O)CCOC)OCO2

Canonical_SMILES COCCS(=O)(=O)N(CC[N@H+]1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)OCO2)CCC

InChI 1/C27H36N2O8S/c1-4-11-29(38(32,33)15-14-34-2)13-12-28-17-22(20-7-10-23-24(16-20)37-18-36-23)25(27(30)31)26(28)19-5-8-21(35-3)9-6-19/h5-10,16,22,25-26H,4,11-15,17-18H2,1-3H3,(H,30,31)/f/h28H

InChI_3D 1S/C27H36N2O8S/c1-4-11-29(38(32,33)15-14-34-2)13-12-28-17-22(20-7-10-23-24(16-20)37-18-36-23)25(27(30)31)26(28)19-5-8-21(35-3)9-6-19/h5-10,16,22,25-26H,4,11-15,17-18H2,1-3H3,(H,30,31)/p+1/t22-,25-,26+/m1/s1

AuxInfo 1/1/N:19,21,20,22,2,3,1,5,6,4,24,23,25,26,27,7,14,15,8,9,12,16,10,11,18,17,13,28,29,30,35,31,32,37,36,33,34,38/E:(5,6)(8,9)(30,31)(32,33)/F:m/E:m/CRV:38.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOO-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;;;;s9s14;s8;s13s16s17;;;;s19;;s22;s23;;s26;s14s17s23;s24s25;d13;;;s10s15;s11s15;s13;s12s20;s21s26;s27s29d31d32;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:-.632,-2.3322,0;1.6883,3.3315,0;3.1899,2.4624,0;-.5322,-3.3329,0;2.1918,4.2015,0;3.6935,3.3324,0;1.0946,-2.1497,0;2.1899,2.4664,0;.1814,-1.7406,0;.3891,-3.7361,0;1.2036,-3.1437,0;3.197,4.2064,0;2.7127,-.3666,0;-.3065,.9518,0;1.708,-4.6932,0;;1.3133,.9518,0;1.0015,0,0;-.5906,6.6229,0;3.1988,5.9384,0;-4.0244,1.1822,0;-.8975,5.6711,0;-.1699,2.2843,0;-1.2045,4.7194,0;-.8407,3.026,0;-4.4445,3.1376,0;-3.4668,3.3476,0;.5008,1.5426,0;-1.5114,3.7677,0;3.0202,-1.3182,0;-2.6991,4.5353,0;-2.2791,2.58,0;.701,-4.6936,0;2.0187,-3.7352,0;3.383,.3755,0;3.6979,5.0719,0;-4.2345,2.1599,0;-2.4891,3.5576,0;-1.0883,-2.1277,0;1.1883,3.3314,0;3.4388,2.0288,0;-.9365,-3.627,0;1.941,4.6341,0;4.1935,3.3304,0;1.4988,-1.8553,0;-.7634,.7487,0;-.5571,1.3845,0;1.656,-5.1905,0;2.1971,-4.7969,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;-.1147,6.4694,0;-1.0664,6.7763,0;-.4371,7.0987,0;2.7655,5.6889,0;3.6321,6.188,0;2.9493,6.3717,0;-3.5356,1.2872,0;-4.5133,1.0772,0;-3.9194,.6933,0;-.4216,5.5176,0;-1.3734,5.8246,0;.2009,2.6197,0;-.5408,1.9489,0;-.7286,4.5659,0;-1.6803,4.8729,0;-1.2115,2.6906,0;-.4698,3.3614,0;-4.9334,3.0326,0;-4.5495,3.6264,0;-3.5718,3.8365,0;-3.3618,2.8588,0;.835,1.9145,0;

Duplicates CHEMBL108748_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108748_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108748_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108748_p7.sdf

Formula	C₂₇H₃₆N₂O₈S
MW	548.65
InChIKey	QBRVNHPTUVFDIT-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.26
logP	4.1863
PSA	124.42
MR	146.511
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.67419
PM7_Total_Energy_ev	-6710.46864
PM7_Electronic_Energy_ev	-67224.02885
PM7_Dipole_Debye	20.26038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.051
PM7_LUMO_Energy_ev	-0.61
PM7_COSMO_Area_square_ang	517.66
PM7_COSMO_Volue_cubic_ang	646.12
PM7_Electron_Affinity_ev	0.61
PM7_Ionization_Energy_ev	8.051
PM7_Energy_Gap_ev	7.441
PM7_Global_Hardness_ev	3.7205
PM7_Global_Softness_ev	0.268781077812122
PM7_Chemical_Potential_ev	-4.3305
PM7_Electronigativity_ev	4.3305
PM7_Back_Donation_Energy_ev	-0.930125
PM7_Electrophilicity_ev	2.5202567195269454
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-[2-methoxyethylsulfonyl(propyl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidin-1-ium-3-carboxylate
SMILES	c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])c4ccc(cc4)OC)CCN(CCC)S(=O)(=O)CCOC)OCO2
Canonical_SMILES	COCCS(=O)(=O)N(CC[N@H+]1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)OCO2)CCC
InChI	1/C27H36N2O8S/c1-4-11-29(38(32,33)15-14-34-2)13-12-28-17-22(20-7-10-23-24(16-20)37-18-36-23)25(27(30)31)26(28)19-5-8-21(35-3)9-6-19/h5-10,16,22,25-26H,4,11-15,17-18H2,1-3H3,(H,30,31)/f/h28H
InChI_3D	1S/C27H36N2O8S/c1-4-11-29(38(32,33)15-14-34-2)13-12-28-17-22(20-7-10-23-24(16-20)37-18-36-23)25(27(30)31)26(28)19-5-8-21(35-3)9-6-19/h5-10,16,22,25-26H,4,11-15,17-18H2,1-3H3,(H,30,31)/p+1/t22-,25-,26+/m1/s1
AuxInfo	1/1/N:19,21,20,22,2,3,1,5,6,4,24,23,25,26,27,7,14,15,8,9,12,16,10,11,18,17,13,28,29,30,35,31,32,37,36,33,34,38/E:(5,6)(8,9)(30,31)(32,33)/F:m/E:m/CRV:38.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOO-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;;;;s9s14;s8;s13s16s17;;;;s19;;s22;s23;;s26;s14s17s23;s24s25;d13;;;s10s15;s11s15;s13;s12s20;s21s26;s27s29d31d32;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:-.632,-2.3322,0;1.6883,3.3315,0;3.1899,2.4624,0;-.5322,-3.3329,0;2.1918,4.2015,0;3.6935,3.3324,0;1.0946,-2.1497,0;2.1899,2.4664,0;.1814,-1.7406,0;.3891,-3.7361,0;1.2036,-3.1437,0;3.197,4.2064,0;2.7127,-.3666,0;-.3065,.9518,0;1.708,-4.6932,0;;1.3133,.9518,0;1.0015,0,0;-.5906,6.6229,0;3.1988,5.9384,0;-4.0244,1.1822,0;-.8975,5.6711,0;-.1699,2.2843,0;-1.2045,4.7194,0;-.8407,3.026,0;-4.4445,3.1376,0;-3.4668,3.3476,0;.5008,1.5426,0;-1.5114,3.7677,0;3.0202,-1.3182,0;-2.6991,4.5353,0;-2.2791,2.58,0;.701,-4.6936,0;2.0187,-3.7352,0;3.383,.3755,0;3.6979,5.0719,0;-4.2345,2.1599,0;-2.4891,3.5576,0;-1.0883,-2.1277,0;1.1883,3.3314,0;3.4388,2.0288,0;-.9365,-3.627,0;1.941,4.6341,0;4.1935,3.3304,0;1.4988,-1.8553,0;-.7634,.7487,0;-.5571,1.3845,0;1.656,-5.1905,0;2.1971,-4.7969,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;-.1147,6.4694,0;-1.0664,6.7763,0;-.4371,7.0987,0;2.7655,5.6889,0;3.6321,6.188,0;2.9493,6.3717,0;-3.5356,1.2872,0;-4.5133,1.0772,0;-3.9194,.6933,0;-.4216,5.5176,0;-1.3734,5.8246,0;.2009,2.6197,0;-.5408,1.9489,0;-.7286,4.5659,0;-1.6803,4.8729,0;-1.2115,2.6906,0;-.4698,3.3614,0;-4.9334,3.0326,0;-4.5495,3.6264,0;-3.5718,3.8365,0;-3.3618,2.8588,0;.835,1.9145,0;
Duplicates	CHEMBL108748_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108748_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108748_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108748_p7.sdf