CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111612_p7 (12664)

Formula C₃₀H₄₈N₂O₆

MW 532.72

InChIKey OAEWNSKRLBVVBV-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 89

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 8

HB_Donor 2

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 4.14

logP 5.6898

PSA 89.74

MR 155.178

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.27812

PM7_Total_Energy_ev -6476.48108

PM7_Electronic_Energy_ev -69968.92264

PM7_Dipole_Debye 9.48146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.701

PM7_LUMO_Energy_ev -0.365

PM7_COSMO_Area_square_ang 539.98

PM7_COSMO_Volue_cubic_ang 692.64

PM7_Electron_Affinity_ev 0.365

PM7_Ionization_Energy_ev 8.701

PM7_Energy_Gap_ev 8.336

PM7_Global_Hardness_ev 4.168

PM7_Global_Softness_ev 0.2399232245681382

PM7_Chemical_Potential_ev -4.533

PM7_Electronigativity_ev 4.533

PM7_Back_Donation_Energy_ev -1.042

PM7_Electrophilicity_ev 2.4649818857965453

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)pyrrolidin-1-ium-3-carboxylate

SMILES c1c(cc(c2c1OCO2)OC)C3C[NH+](C(C3C(=O)[O-])CC(C)(C)CCC)CC(=O)N(CCCC)CCCC

Canonical_SMILES CCCCN(C(=O)C[N@@H+]1C[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/h32H

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)/p+1/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:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;2.7127,-.3666,0;-1.3437,3.5823,0;-.3065,.9518,0;1.708,-4.6932,0;;1.0015,0,0;1.3133,.9518,0;-5.0044,6.339,0;-3.5492,-.4347,0;4.5471,2.5464,0;1.4497,3.1837,0;2.8161,3.5483,0;-2.2546,-3.5149,0;-.673,2.8406,0;1.8142,1.8173,0;-4.3337,5.5973,0;-3.2423,.517,0;4.0461,1.6809,0;-3.6629,4.8556,0;-2.9353,1.4688,0;3.1806,2.1819,0;-2.9922,4.1139,0;-2.6284,2.4205,0;2.3151,2.6828,0;.5008,1.5426,0;-2.3214,3.3722,0;3.0202,-1.3182,0;-1.0368,4.534,0;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;-.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;-4.6335,6.6744,0;-5.3752,6.0036,0;-5.3398,6.7098,0;-4.0251,-.2812,0;-3.0734,-.5882,0;-3.7027,-.9105,0;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;-.3021,3.1759,0;-1.0438,2.5052,0;1.3815,2.0678,0;2.247,1.5668,0;-4.7045,5.2619,0;-3.9628,5.9327,0;-2.7664,.3636,0;-3.7182,.6705,0;4.4789,1.4305,0;3.7957,1.2482,0;-4.0338,4.5202,0;-3.2921,5.191,0;-2.4595,1.3153,0;-3.4112,1.6223,0;2.9302,1.7491,0;3.4311,2.6146,0;-3.363,3.7785,0;-2.6213,4.4493,0;-2.1525,2.267,0;-3.1042,2.574,0;.835,1.9145,0;

Duplicates CHEMBL111612_p7;CHEMBL4513786_p7;CHEMBL4761843_m2_p7;CHEMBL4796803_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111612_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111612_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111612_p7.sdf

Formula	C₃₀H₄₈N₂O₆
MW	532.72
InChIKey	OAEWNSKRLBVVBV-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	89
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	8
HB_Donor	2
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	4.14
logP	5.6898
PSA	89.74
MR	155.178
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.27812
PM7_Total_Energy_ev	-6476.48108
PM7_Electronic_Energy_ev	-69968.92264
PM7_Dipole_Debye	9.48146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.701
PM7_LUMO_Energy_ev	-0.365
PM7_COSMO_Area_square_ang	539.98
PM7_COSMO_Volue_cubic_ang	692.64
PM7_Electron_Affinity_ev	0.365
PM7_Ionization_Energy_ev	8.701
PM7_Energy_Gap_ev	8.336
PM7_Global_Hardness_ev	4.168
PM7_Global_Softness_ev	0.2399232245681382
PM7_Chemical_Potential_ev	-4.533
PM7_Electronigativity_ev	4.533
PM7_Back_Donation_Energy_ev	-1.042
PM7_Electrophilicity_ev	2.4649818857965453
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)pyrrolidin-1-ium-3-carboxylate
SMILES	c1c(cc(c2c1OCO2)OC)C3C[NH+](C(C3C(=O)[O-])CC(C)(C)CCC)CC(=O)N(CCCC)CCCC
Canonical_SMILES	CCCCN(C(=O)C[N@@H+]1C[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/h32H
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)/p+1/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:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;2.7127,-.3666,0;-1.3437,3.5823,0;-.3065,.9518,0;1.708,-4.6932,0;;1.0015,0,0;1.3133,.9518,0;-5.0044,6.339,0;-3.5492,-.4347,0;4.5471,2.5464,0;1.4497,3.1837,0;2.8161,3.5483,0;-2.2546,-3.5149,0;-.673,2.8406,0;1.8142,1.8173,0;-4.3337,5.5973,0;-3.2423,.517,0;4.0461,1.6809,0;-3.6629,4.8556,0;-2.9353,1.4688,0;3.1806,2.1819,0;-2.9922,4.1139,0;-2.6284,2.4205,0;2.3151,2.6828,0;.5008,1.5426,0;-2.3214,3.3722,0;3.0202,-1.3182,0;-1.0368,4.534,0;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;-.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;-4.6335,6.6744,0;-5.3752,6.0036,0;-5.3398,6.7098,0;-4.0251,-.2812,0;-3.0734,-.5882,0;-3.7027,-.9105,0;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;-.3021,3.1759,0;-1.0438,2.5052,0;1.3815,2.0678,0;2.247,1.5668,0;-4.7045,5.2619,0;-3.9628,5.9327,0;-2.7664,.3636,0;-3.7182,.6705,0;4.4789,1.4305,0;3.7957,1.2482,0;-4.0338,4.5202,0;-3.2921,5.191,0;-2.4595,1.3153,0;-3.4112,1.6223,0;2.9302,1.7491,0;3.4311,2.6146,0;-3.363,3.7785,0;-2.6213,4.4493,0;-2.1525,2.267,0;-3.1042,2.574,0;.835,1.9145,0;
Duplicates	CHEMBL111612_p7;CHEMBL4513786_p7;CHEMBL4761843_m2_p7;CHEMBL4796803_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111612_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111612_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111612_p7.sdf