CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109926_p7 (10704)

Formula C₃₀H₄₆N₂O₆

MW 530.7

InChIKey GHDYDXZRKIXRDK-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 87

Rotat_Bonds 16

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 3.31

logP 5.4658

PSA 89.74

MR 154.704

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.16612

PM7_Total_Energy_ev -6448.56633

PM7_Electronic_Energy_ev -69934.25165

PM7_Dipole_Debye 11.11184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.703

PM7_LUMO_Energy_ev -0.334

PM7_COSMO_Area_square_ang 521.75

PM7_COSMO_Volue_cubic_ang 695.5

PM7_Electron_Affinity_ev 0.334

PM7_Ionization_Energy_ev 8.703

PM7_Energy_Gap_ev 8.369

PM7_Global_Hardness_ev 4.1845

PM7_Global_Softness_ev 0.2389771776795316

PM7_Chemical_Potential_ev -4.5185

PM7_Electronigativity_ev 4.5185

PM7_Back_Donation_Energy_ev -1.046125

PM7_Electrophilicity_ev 2.439579669016609

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)pyrrolidin-1-ium-3-carboxylate

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

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

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)/p+1/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:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;2.317,4.4148,0;2.8161,3.5483,0;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;2.8179,5.2803,0;-5.0044,6.339,0;-3.5492,-.4347,0;3.1806,2.1819,0;1.4497,3.1837,0;-2.2546,-3.5149,0;-.673,2.8406,0;1.8142,1.8173,0;-4.3337,5.5973,0;-3.2423,.517,0;-3.6629,4.8556,0;-2.9353,1.4688,0;-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;1.817,4.4154,0;3.3161,3.5477,0;-.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;3.2507,5.0299,0;2.3852,5.5308,0;3.0684,5.7131,0;-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;3.4311,2.6146,0;2.9302,1.7491,0;3.6134,1.9314,0;1.1992,2.751,0;1.7001,3.6165,0;1.0169,3.4342,0;-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;-4.0338,4.5202,0;-3.2921,5.191,0;-2.4595,1.3153,0;-3.4112,1.6223,0;-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 CHEMBL109926_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109926_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109926_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109926_p7.sdf

Formula	C₃₀H₄₆N₂O₆
MW	530.7
InChIKey	GHDYDXZRKIXRDK-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	87
Rotat_Bonds	16
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	3.31
logP	5.4658
PSA	89.74
MR	154.704
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.16612
PM7_Total_Energy_ev	-6448.56633
PM7_Electronic_Energy_ev	-69934.25165
PM7_Dipole_Debye	11.11184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.703
PM7_LUMO_Energy_ev	-0.334
PM7_COSMO_Area_square_ang	521.75
PM7_COSMO_Volue_cubic_ang	695.5
PM7_Electron_Affinity_ev	0.334
PM7_Ionization_Energy_ev	8.703
PM7_Energy_Gap_ev	8.369
PM7_Global_Hardness_ev	4.1845
PM7_Global_Softness_ev	0.2389771776795316
PM7_Chemical_Potential_ev	-4.5185
PM7_Electronigativity_ev	4.5185
PM7_Back_Donation_Energy_ev	-1.046125
PM7_Electrophilicity_ev	2.439579669016609
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)pyrrolidin-1-ium-3-carboxylate
SMILES	c1c(cc(c2c1OCO2)OC)C3C[NH+](C(C3C(=O)[O-])CC(C=CC)(C)C)CC(=O)N(CCCC)CCCC
Canonical_SMILES	CCCCN(C(=O)C[N@@H+]1C[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/h32H
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)/p+1/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:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;2.317,4.4148,0;2.8161,3.5483,0;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;2.8179,5.2803,0;-5.0044,6.339,0;-3.5492,-.4347,0;3.1806,2.1819,0;1.4497,3.1837,0;-2.2546,-3.5149,0;-.673,2.8406,0;1.8142,1.8173,0;-4.3337,5.5973,0;-3.2423,.517,0;-3.6629,4.8556,0;-2.9353,1.4688,0;-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;1.817,4.4154,0;3.3161,3.5477,0;-.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;3.2507,5.0299,0;2.3852,5.5308,0;3.0684,5.7131,0;-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;3.4311,2.6146,0;2.9302,1.7491,0;3.6134,1.9314,0;1.1992,2.751,0;1.7001,3.6165,0;1.0169,3.4342,0;-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;-4.0338,4.5202,0;-3.2921,5.191,0;-2.4595,1.3153,0;-3.4112,1.6223,0;-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	CHEMBL109926_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109926_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109926_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109926_p7.sdf