CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111612_p0 (12663)

Formula C₃₀H₄₈N₂O₆

MW 532.72

InChIKey OAEWNSKRLBVVBV-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 88

Rotat_Bonds 17

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 3.43

logP 5.4756

PSA 88.54

MR 154.215

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.64857

PM7_Total_Energy_ev -6477.47013

PM7_Electronic_Energy_ev -68682.90349

PM7_Dipole_Debye 6.17093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.629

PM7_LUMO_Energy_ev 0.035

PM7_COSMO_Area_square_ang 562.44

PM7_COSMO_Volue_cubic_ang 699.66

PM7_Electron_Affinity_ev -0.035

PM7_Ionization_Energy_ev 8.629

PM7_Energy_Gap_ev 8.664

PM7_Global_Hardness_ev 4.332

PM7_Global_Softness_ev 0.23084025854108955

PM7_Chemical_Potential_ev -4.297

PM7_Electronigativity_ev 4.297

PM7_Back_Donation_Energy_ev -1.083

PM7_Electrophilicity_ev 2.131141389658356

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

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

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

InChI 1/C30H48N2O6/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/h15-16,22-23,27H,7-14,17-20H2,1-6H3,(H,34,35)/f/h34H

InChI_3D 1S/C30H48N2O6/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/h15-16,22-23,27H,7-14,17-20H2,1-6H3,(H,34,35)/t22-,23+,27-/m1/s1

AuxInfo 1/1/N:14,15,16,17,18,19,22,23,24,25,26,27,28,29,2,1,21,9,20,10,3,11,13,6,4,8,12,5,7,30,32,31,34,33,37,38,35,36/E:(1,2)(4,5)(7,8)(10,11)(13,14)(34,35)/F:14,15,16,17,18,19,22,23,24,25,26,27,28,29,2,1,21,9,20,10,3,11,13,6,4,8,12,5,7,30,32,31,34,37,33,38,35,36/E:(1,2)(4,5)(7,8)(10,11)(13,14)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;;;;s3s9;s7s11;s12;;;;;;;s8;s13;s14;s15;s16;s22;s23;s24;s25;s26;s17s18s21s27;s9s13s20;s8s28s29;d7;d8;s4s10;s5s10;s7;s6s19;s1;s2;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;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;1.9793,-.2095,0;.4977,3.5426,0;-.3065,.9518,0;1.708,-4.6932,0;;1.0015,0,0;1.3133,.9518,0;-3.8301,2.036,0;.6264,7.0428,0;4.5471,2.5464,0;1.4497,3.1837,0;2.8161,3.5483,0;-2.2546,-3.5149,0;.4993,2.5426,0;1.8142,1.8173,0;-2.9648,2.5373,0;-.3736,7.0413,0;4.0461,1.6809,0;-2.0996,3.0386,0;-.3721,6.0413,0;3.1806,2.1819,0;-1.2343,3.54,0;-.3706,5.0413,0;2.3151,2.6828,0;.5008,1.5426,0;-.369,4.0413,0;2.2868,-1.161,0;1.363,4.0439,0;2.0187,-3.7352,0;.701,-4.6936,0;2.6496,.5326,0;-1.3409,-3.9211,0;1.4988,-1.8553,0;-1.0883,-2.1277,0;-.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;-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;4.1143,2.7969,0;4.9798,2.296,0;4.7975,2.9792,0;1.1992,2.751,0;1.7001,3.6165,0;1.0169,3.4342,0;2.3833,3.7987,0;3.2488,3.2978,0;3.0665,3.981,0;-2.0515,-3.058,0;-2.4578,-3.9717,0;-2.7115,-3.3117,0;.9993,2.5434,0;-.0007,2.5418,0;1.3815,2.0678,0;2.247,1.5668,0;-3.2155,2.9699,0;-2.7142,2.1047,0;-.8736,7.0405,0;-.3744,7.5413,0;4.4789,1.4305,0;3.7957,1.2482,0;-2.3502,3.4713,0;-1.8489,2.606,0;.1279,6.042,0;-.8721,6.0405,0;2.9302,1.7491,0;3.4311,2.6146,0;-1.485,3.9726,0;-.9836,3.1073,0;.1294,5.042,0;-.8706,5.0405,0;3.1385,.4278,0;

Duplicates CHEMBL111612_p0;CHEMBL4513786_p0;CHEMBL4761843_m2_p0;CHEMBL4796803_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111612_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111612_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111612_p0.sdf

Formula	C₃₀H₄₈N₂O₆
MW	532.72
InChIKey	OAEWNSKRLBVVBV-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	88
Rotat_Bonds	17
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	3.43
logP	5.4756
PSA	88.54
MR	154.215
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.64857
PM7_Total_Energy_ev	-6477.47013
PM7_Electronic_Energy_ev	-68682.90349
PM7_Dipole_Debye	6.17093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.629
PM7_LUMO_Energy_ev	0.035
PM7_COSMO_Area_square_ang	562.44
PM7_COSMO_Volue_cubic_ang	699.66
PM7_Electron_Affinity_ev	-0.035
PM7_Ionization_Energy_ev	8.629
PM7_Energy_Gap_ev	8.664
PM7_Global_Hardness_ev	4.332
PM7_Global_Softness_ev	0.23084025854108955
PM7_Chemical_Potential_ev	-4.297
PM7_Electronigativity_ev	4.297
PM7_Back_Donation_Energy_ev	-1.083
PM7_Electrophilicity_ev	2.131141389658356
OPENEYE_Name	(1~{S},2~{S},3~{R},4~{S})-1-[2-(dibutylamino)-2-oxo-ethyl]-2-(2,2-dimethylpentyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
SMILES	c1c(cc(c2c1OCO2)OC)C3CN(C(C3C(=O)O)CC(C)(C)CCC)CC(=O)N(CCCC)CCCC
Canonical_SMILES	CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1CC(CCC)(C)C)C(=O)O)c1cc(OC)c2c(c1)OCO2)CCCC
InChI	1/C30H48N2O6/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/h15-16,22-23,27H,7-14,17-20H2,1-6H3,(H,34,35)/f/h34H
InChI_3D	1S/C30H48N2O6/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/h15-16,22-23,27H,7-14,17-20H2,1-6H3,(H,34,35)/t22-,23+,27-/m1/s1
AuxInfo	1/1/N:14,15,16,17,18,19,22,23,24,25,26,27,28,29,2,1,21,9,20,10,3,11,13,6,4,8,12,5,7,30,32,31,34,33,37,38,35,36/E:(1,2)(4,5)(7,8)(10,11)(13,14)(34,35)/F:14,15,16,17,18,19,22,23,24,25,26,27,28,29,2,1,21,9,20,10,3,11,13,6,4,8,12,5,7,30,32,31,34,37,33,38,35,36/E:(1,2)(4,5)(7,8)(10,11)(13,14)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;;;;s3s9;s7s11;s12;;;;;;;s8;s13;s14;s15;s16;s22;s23;s24;s25;s26;s17s18s21s27;s9s13s20;s8s28s29;d7;d8;s4s10;s5s10;s7;s6s19;s1;s2;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;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;1.9793,-.2095,0;.4977,3.5426,0;-.3065,.9518,0;1.708,-4.6932,0;;1.0015,0,0;1.3133,.9518,0;-3.8301,2.036,0;.6264,7.0428,0;4.5471,2.5464,0;1.4497,3.1837,0;2.8161,3.5483,0;-2.2546,-3.5149,0;.4993,2.5426,0;1.8142,1.8173,0;-2.9648,2.5373,0;-.3736,7.0413,0;4.0461,1.6809,0;-2.0996,3.0386,0;-.3721,6.0413,0;3.1806,2.1819,0;-1.2343,3.54,0;-.3706,5.0413,0;2.3151,2.6828,0;.5008,1.5426,0;-.369,4.0413,0;2.2868,-1.161,0;1.363,4.0439,0;2.0187,-3.7352,0;.701,-4.6936,0;2.6496,.5326,0;-1.3409,-3.9211,0;1.4988,-1.8553,0;-1.0883,-2.1277,0;-.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;-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;4.1143,2.7969,0;4.9798,2.296,0;4.7975,2.9792,0;1.1992,2.751,0;1.7001,3.6165,0;1.0169,3.4342,0;2.3833,3.7987,0;3.2488,3.2978,0;3.0665,3.981,0;-2.0515,-3.058,0;-2.4578,-3.9717,0;-2.7115,-3.3117,0;.9993,2.5434,0;-.0007,2.5418,0;1.3815,2.0678,0;2.247,1.5668,0;-3.2155,2.9699,0;-2.7142,2.1047,0;-.8736,7.0405,0;-.3744,7.5413,0;4.4789,1.4305,0;3.7957,1.2482,0;-2.3502,3.4713,0;-1.8489,2.606,0;.1279,6.042,0;-.8721,6.0405,0;2.9302,1.7491,0;3.4311,2.6146,0;-1.485,3.9726,0;-.9836,3.1073,0;.1294,5.042,0;-.8706,5.0405,0;3.1385,.4278,0;
Duplicates	CHEMBL111612_p0;CHEMBL4513786_p0;CHEMBL4761843_m2_p0;CHEMBL4796803_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111612_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111612_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111612_p0.sdf