CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109926_p0 (10703)

Formula C₃₀H₄₆N₂O₆

MW 530.7

InChIKey GHDYDXZRKIXRDK-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 86

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.6

logP 5.2516

PSA 88.54

MR 153.741

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.48139

PM7_Total_Energy_ev -6449.68436

PM7_Electronic_Energy_ev -68088.76915

PM7_Dipole_Debye 5.76453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.633

PM7_LUMO_Energy_ev 0.032

PM7_COSMO_Area_square_ang 548.96

PM7_COSMO_Volue_cubic_ang 696.55

PM7_Electron_Affinity_ev -0.032

PM7_Ionization_Energy_ev 8.633

PM7_Energy_Gap_ev 8.665

PM7_Global_Hardness_ev 4.3325

PM7_Global_Softness_ev 0.2308136180034622

PM7_Chemical_Potential_ev -4.3005

PM7_Electronigativity_ev 4.3005

PM7_Back_Donation_Energy_ev -1.083125

PM7_Electrophilicity_ev 2.134368176572418

OPENEYE_Name (1~{S},2~{S},3~{R},4~{S})-1-[2-(dibutylamino)-2-oxo-ethyl]-2-[(~{Z})-2,2-dimethylpent-3-enyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid

SMILES c1c(cc(c2c1OCO2)OC)C3CN(C(C3C(=O)O)CC(C=CC)(C)C)CC(=O)N(CCCC)CCCC

Canonical_SMILES CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1CC(/C=CC)(C)C)C(=O)O)c1cc(OC)c2c(c1)OCO2)CCCC

InChI 1/C30H46N2O6/c1-7-10-13-31(14-11-8-2)26(33)19-32-18-22(21-15-24(36-6)28-25(16-21)37-20-38-28)27(29(34)35)23(32)17-30(4,5)12-9-3/h9,12,15-16,22-23,27H,7-8,10-11,13-14,17-20H2,1-6H3,(H,34,35)/f/h34H

InChI_3D 1S/C30H46N2O6/c1-7-10-13-31(14-11-8-2)26(33)19-32-18-22(21-15-24(36-6)28-25(16-21)37-20-38-28)27(29(34)35)23(32)17-30(4,5)12-9-3/h9,12,15-16,22-23,27H,7-8,10-11,13-14,17-20H2,1-6H3,(H,34,35)/b12-9-/t22-,23+,27-/m1/s1

AuxInfo 1/1/N:17,18,16,19,20,21,24,25,7,26,27,8,28,29,2,1,23,11,22,12,3,13,15,6,4,10,14,5,9,30,32,31,34,33,37,38,35,36/E:(1,2)(4,5)(7,8)(10,11)(13,14)(34,35)/F:17,18,16,19,20,21,24,25,7,26,27,8,28,29,2,1,23,11,22,12,3,13,15,6,4,10,14,5,9,30,32,31,34,37,33,38,35,36/E:(1,2)(4,5)(7,8)(10,11)(13,14)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;w7;;;;;s3s11;s9s13;s14;s7;;;;;;s10;s15;s17;s18;s24;s25;s26;s27;s8s19s20s23;s11s15s22;s10s28s29;d9;d10;s4s12;s5s12;s9;s6s21;s1;s2;s7;s8;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s37;/rC:1.0946,-2.1497,0;-.632,-2.3322,0;.1814,-1.7406,0;1.2036,-3.1437,0;.3891,-3.7361,0;-.5322,-3.3329,0;4.1918,4.1963,0;3.1918,4.1974,0;2.7127,-.3666,0;.4977,3.5426,0;-.3065,.9518,0;1.708,-4.6932,0;;1.0015,0,0;1.3133,.9518,0;4.6927,5.0618,0;-3.8301,2.036,0;.6264,7.0428,0;3.5563,2.831,0;1.8253,3.8328,0;-2.2546,-3.5149,0;.4993,2.5426,0;2.1899,2.4664,0;-2.9648,2.5373,0;-.3736,7.0413,0;-2.0996,3.0386,0;-.3721,6.0413,0;-1.2343,3.54,0;-.3706,5.0413,0;2.6908,3.3319,0;.5008,1.5426,0;-.369,4.0413,0;3.0202,-1.3182,0;1.363,4.0439,0;2.0187,-3.7352,0;.701,-4.6936,0;3.383,.3755,0;-1.3409,-3.9211,0;1.4988,-1.8553,0;-1.0883,-2.1277,0;4.4413,3.7631,0;2.9422,4.6307,0;-.7634,.7487,0;-.5571,1.3845,0;1.656,-5.1905,0;2.1971,-4.7969,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;4.2599,5.3123,0;5.1254,4.8114,0;4.9431,5.4946,0;-3.5794,1.6034,0;-4.0807,2.4686,0;-4.2627,1.7853,0;.6256,7.5428,0;.6271,6.5428,0;1.1264,7.0436,0;3.8068,3.2637,0;3.3059,2.3982,0;3.9891,2.5805,0;1.5749,3.4001,0;2.0758,4.2656,0;1.3926,4.0833,0;-2.0515,-3.058,0;-2.4578,-3.9717,0;-2.7115,-3.3117,0;.9993,2.5434,0;-.0007,2.5418,0;1.7572,2.7169,0;2.6227,2.216,0;-3.2155,2.9699,0;-2.7142,2.1047,0;-.8736,7.0405,0;-.3744,7.5413,0;-2.3502,3.4713,0;-1.8489,2.606,0;.1279,6.042,0;-.8721,6.0405,0;-1.485,3.9726,0;-.9836,3.1073,0;.1294,5.042,0;-.8706,5.0405,0;3.8719,.2707,0;

Duplicates CHEMBL109926_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109926_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109926_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109926_p0.sdf

Formula	C₃₀H₄₆N₂O₆
MW	530.7
InChIKey	GHDYDXZRKIXRDK-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	86
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.6
logP	5.2516
PSA	88.54
MR	153.741
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.48139
PM7_Total_Energy_ev	-6449.68436
PM7_Electronic_Energy_ev	-68088.76915
PM7_Dipole_Debye	5.76453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.633
PM7_LUMO_Energy_ev	0.032
PM7_COSMO_Area_square_ang	548.96
PM7_COSMO_Volue_cubic_ang	696.55
PM7_Electron_Affinity_ev	-0.032
PM7_Ionization_Energy_ev	8.633
PM7_Energy_Gap_ev	8.665
PM7_Global_Hardness_ev	4.3325
PM7_Global_Softness_ev	0.2308136180034622
PM7_Chemical_Potential_ev	-4.3005
PM7_Electronigativity_ev	4.3005
PM7_Back_Donation_Energy_ev	-1.083125
PM7_Electrophilicity_ev	2.134368176572418
OPENEYE_Name	(1~{S},2~{S},3~{R},4~{S})-1-[2-(dibutylamino)-2-oxo-ethyl]-2-[(~{Z})-2,2-dimethylpent-3-enyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
SMILES	c1c(cc(c2c1OCO2)OC)C3CN(C(C3C(=O)O)CC(C=CC)(C)C)CC(=O)N(CCCC)CCCC
Canonical_SMILES	CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1CC(/C=CC)(C)C)C(=O)O)c1cc(OC)c2c(c1)OCO2)CCCC
InChI	1/C30H46N2O6/c1-7-10-13-31(14-11-8-2)26(33)19-32-18-22(21-15-24(36-6)28-25(16-21)37-20-38-28)27(29(34)35)23(32)17-30(4,5)12-9-3/h9,12,15-16,22-23,27H,7-8,10-11,13-14,17-20H2,1-6H3,(H,34,35)/f/h34H
InChI_3D	1S/C30H46N2O6/c1-7-10-13-31(14-11-8-2)26(33)19-32-18-22(21-15-24(36-6)28-25(16-21)37-20-38-28)27(29(34)35)23(32)17-30(4,5)12-9-3/h9,12,15-16,22-23,27H,7-8,10-11,13-14,17-20H2,1-6H3,(H,34,35)/b12-9-/t22-,23+,27-/m1/s1
AuxInfo	1/1/N:17,18,16,19,20,21,24,25,7,26,27,8,28,29,2,1,23,11,22,12,3,13,15,6,4,10,14,5,9,30,32,31,34,33,37,38,35,36/E:(1,2)(4,5)(7,8)(10,11)(13,14)(34,35)/F:17,18,16,19,20,21,24,25,7,26,27,8,28,29,2,1,23,11,22,12,3,13,15,6,4,10,14,5,9,30,32,31,34,37,33,38,35,36/E:(1,2)(4,5)(7,8)(10,11)(13,14)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;w7;;;;;s3s11;s9s13;s14;s7;;;;;;s10;s15;s17;s18;s24;s25;s26;s27;s8s19s20s23;s11s15s22;s10s28s29;d9;d10;s4s12;s5s12;s9;s6s21;s1;s2;s7;s8;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s37;/rC:1.0946,-2.1497,0;-.632,-2.3322,0;.1814,-1.7406,0;1.2036,-3.1437,0;.3891,-3.7361,0;-.5322,-3.3329,0;4.1918,4.1963,0;3.1918,4.1974,0;2.7127,-.3666,0;.4977,3.5426,0;-.3065,.9518,0;1.708,-4.6932,0;;1.0015,0,0;1.3133,.9518,0;4.6927,5.0618,0;-3.8301,2.036,0;.6264,7.0428,0;3.5563,2.831,0;1.8253,3.8328,0;-2.2546,-3.5149,0;.4993,2.5426,0;2.1899,2.4664,0;-2.9648,2.5373,0;-.3736,7.0413,0;-2.0996,3.0386,0;-.3721,6.0413,0;-1.2343,3.54,0;-.3706,5.0413,0;2.6908,3.3319,0;.5008,1.5426,0;-.369,4.0413,0;3.0202,-1.3182,0;1.363,4.0439,0;2.0187,-3.7352,0;.701,-4.6936,0;3.383,.3755,0;-1.3409,-3.9211,0;1.4988,-1.8553,0;-1.0883,-2.1277,0;4.4413,3.7631,0;2.9422,4.6307,0;-.7634,.7487,0;-.5571,1.3845,0;1.656,-5.1905,0;2.1971,-4.7969,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;4.2599,5.3123,0;5.1254,4.8114,0;4.9431,5.4946,0;-3.5794,1.6034,0;-4.0807,2.4686,0;-4.2627,1.7853,0;.6256,7.5428,0;.6271,6.5428,0;1.1264,7.0436,0;3.8068,3.2637,0;3.3059,2.3982,0;3.9891,2.5805,0;1.5749,3.4001,0;2.0758,4.2656,0;1.3926,4.0833,0;-2.0515,-3.058,0;-2.4578,-3.9717,0;-2.7115,-3.3117,0;.9993,2.5434,0;-.0007,2.5418,0;1.7572,2.7169,0;2.6227,2.216,0;-3.2155,2.9699,0;-2.7142,2.1047,0;-.8736,7.0405,0;-.3744,7.5413,0;-2.3502,3.4713,0;-1.8489,2.606,0;.1279,6.042,0;-.8721,6.0405,0;-1.485,3.9726,0;-.9836,3.1073,0;.1294,5.042,0;-.8706,5.0405,0;3.8719,.2707,0;
Duplicates	CHEMBL109926_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109926_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109926_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109926_p0.sdf