CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111023_p7 (11951)

Formula C₃₀H₄₈N₂O₅

MW 516.72

InChIKey GGXRDIRMSIBPGB-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 88

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.48

logP 6.0713

PSA 80.51

MR 153.753

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.82799

PM7_Total_Energy_ev -6181.59307

PM7_Electronic_Energy_ev -65957.85626

PM7_Dipole_Debye 11.12264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.333

PM7_LUMO_Energy_ev -0.298

PM7_COSMO_Area_square_ang 556.98

PM7_COSMO_Volue_cubic_ang 688.77

PM7_Electron_Affinity_ev 0.298

PM7_Ionization_Energy_ev 8.333

PM7_Energy_Gap_ev 8.035

PM7_Global_Hardness_ev 4.0175

PM7_Global_Softness_ev 0.24891101431238333

PM7_Chemical_Potential_ev -4.3155

PM7_Electronigativity_ev 4.3155

PM7_Back_Donation_Energy_ev -1.004375

PM7_Electrophilicity_ev 2.3178021468574985

OPENEYE_Name (1~{R},2~{S},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxo-ethyl]-2-(2-propylpentyl)pyrrolidin-1-ium-3-carboxylate

SMILES c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])CC(CCC)CCC)CC(=O)N(CCCC)CCCC)OCO2

Canonical_SMILES CCCC(C[C@@H]1[N@@H+](CC(=O)N(CCCC)CCCC)C[C@@H]([C@H]1C(=O)O)c1ccc2c(c1)OCO2)CCC

InChI 1/C30H48N2O5/c1-5-9-15-31(16-10-6-2)28(33)20-32-19-24(23-13-14-26-27(18-23)37-21-36-26)29(30(34)35)25(32)17-22(11-7-3)12-8-4/h13-14,18,22,24-25,29H,5-12,15-17,19-21H2,1-4H3,(H,34,35)/f/h32H

InChI_3D 1S/C30H48N2O5/c1-5-9-15-31(16-10-6-2)28(33)20-32-19-24(23-13-14-26-27(18-23)37-21-36-26)29(30(34)35)25(32)17-22(11-7-3)12-8-4/h13-14,18,22,24-25,29H,5-12,15-17,19-21H2,1-4H3,(H,34,35)/p+1/t24-,25+,29-/m1/s1

AuxInfo 1/1/N:14,15,16,17,20,21,22,23,24,25,26,27,1,2,28,29,19,3,9,18,10,30,4,11,13,5,6,8,12,7,32,31,34,33,37,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(34,35)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4s9;s7s11;s12;;;;;s8;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s19s26s27;s9s13s18;s8s28s29;d7;d8;s5s10;s6s10;s7;s1;s2;s3;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;/rC:-.632,-2.3322,0;-.5322,-3.3329,0;1.0946,-2.1497,0;.1814,-1.7406,0;.3891,-3.7361,0;1.2036,-3.1437,0;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;4.5582,4.562,0;5.2873,1.8291,0;-.673,2.8406,0;2.1899,2.4664,0;-4.3337,5.5973,0;-3.2423,.517,0;3.6927,5.0629,0;4.4218,2.3301,0;-3.6629,4.8556,0;-2.9353,1.4688,0;3.1918,4.1974,0;3.5563,2.831,0;-2.9922,4.1139,0;-2.6284,2.4205,0;2.6908,3.3319,0;.5008,1.5426,0;-2.3214,3.3722,0;3.0202,-1.3182,0;-1.0368,4.534,0;.701,-4.6936,0;2.0187,-3.7352,0;3.383,.3755,0;-1.0883,-2.1277,0;-.9365,-3.627,0;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;.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;4.3077,4.1292,0;4.8086,4.9947,0;4.9909,4.3115,0;5.5378,2.2619,0;5.0369,1.3964,0;5.7201,1.5787,0;-.3021,3.1759,0;-1.0438,2.5052,0;1.7572,2.7169,0;2.6227,2.216,0;-4.7045,5.2619,0;-3.9628,5.9327,0;-2.7664,.3636,0;-3.7182,.6705,0;3.2599,5.3134,0;3.9431,5.4956,0;4.1714,1.8973,0;4.6723,2.7628,0;-4.0338,4.5202,0;-3.2921,5.191,0;-2.4595,1.3153,0;-3.4112,1.6223,0;2.759,4.4479,0;3.6245,3.9469,0;3.3059,2.3982,0;3.8068,3.2637,0;-3.363,3.7785,0;-2.6213,4.4493,0;-2.1525,2.267,0;-3.1042,2.574,0;2.2581,3.5824,0;.835,1.9145,0;

Duplicates CHEMBL111023_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111023_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111023_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111023_p7.sdf

Formula	C₃₀H₄₈N₂O₅
MW	516.72
InChIKey	GGXRDIRMSIBPGB-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	88
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.48
logP	6.0713
PSA	80.51
MR	153.753
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.82799
PM7_Total_Energy_ev	-6181.59307
PM7_Electronic_Energy_ev	-65957.85626
PM7_Dipole_Debye	11.12264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.333
PM7_LUMO_Energy_ev	-0.298
PM7_COSMO_Area_square_ang	556.98
PM7_COSMO_Volue_cubic_ang	688.77
PM7_Electron_Affinity_ev	0.298
PM7_Ionization_Energy_ev	8.333
PM7_Energy_Gap_ev	8.035
PM7_Global_Hardness_ev	4.0175
PM7_Global_Softness_ev	0.24891101431238333
PM7_Chemical_Potential_ev	-4.3155
PM7_Electronigativity_ev	4.3155
PM7_Back_Donation_Energy_ev	-1.004375
PM7_Electrophilicity_ev	2.3178021468574985
OPENEYE_Name	(1~{R},2~{S},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxo-ethyl]-2-(2-propylpentyl)pyrrolidin-1-ium-3-carboxylate
SMILES	c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])CC(CCC)CCC)CC(=O)N(CCCC)CCCC)OCO2
Canonical_SMILES	CCCC(C[C@@H]1[N@@H+](CC(=O)N(CCCC)CCCC)C[C@@H]([C@H]1C(=O)O)c1ccc2c(c1)OCO2)CCC
InChI	1/C30H48N2O5/c1-5-9-15-31(16-10-6-2)28(33)20-32-19-24(23-13-14-26-27(18-23)37-21-36-26)29(30(34)35)25(32)17-22(11-7-3)12-8-4/h13-14,18,22,24-25,29H,5-12,15-17,19-21H2,1-4H3,(H,34,35)/f/h32H
InChI_3D	1S/C30H48N2O5/c1-5-9-15-31(16-10-6-2)28(33)20-32-19-24(23-13-14-26-27(18-23)37-21-36-26)29(30(34)35)25(32)17-22(11-7-3)12-8-4/h13-14,18,22,24-25,29H,5-12,15-17,19-21H2,1-4H3,(H,34,35)/p+1/t24-,25+,29-/m1/s1
AuxInfo	1/1/N:14,15,16,17,20,21,22,23,24,25,26,27,1,2,28,29,19,3,9,18,10,30,4,11,13,5,6,8,12,7,32,31,34,33,37,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(34,35)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;s4s9;s7s11;s12;;;;;s8;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;s19s26s27;s9s13s18;s8s28s29;d7;d8;s5s10;s6s10;s7;s1;s2;s3;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;/rC:-.632,-2.3322,0;-.5322,-3.3329,0;1.0946,-2.1497,0;.1814,-1.7406,0;.3891,-3.7361,0;1.2036,-3.1437,0;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;4.5582,4.562,0;5.2873,1.8291,0;-.673,2.8406,0;2.1899,2.4664,0;-4.3337,5.5973,0;-3.2423,.517,0;3.6927,5.0629,0;4.4218,2.3301,0;-3.6629,4.8556,0;-2.9353,1.4688,0;3.1918,4.1974,0;3.5563,2.831,0;-2.9922,4.1139,0;-2.6284,2.4205,0;2.6908,3.3319,0;.5008,1.5426,0;-2.3214,3.3722,0;3.0202,-1.3182,0;-1.0368,4.534,0;.701,-4.6936,0;2.0187,-3.7352,0;3.383,.3755,0;-1.0883,-2.1277,0;-.9365,-3.627,0;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;.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;4.3077,4.1292,0;4.8086,4.9947,0;4.9909,4.3115,0;5.5378,2.2619,0;5.0369,1.3964,0;5.7201,1.5787,0;-.3021,3.1759,0;-1.0438,2.5052,0;1.7572,2.7169,0;2.6227,2.216,0;-4.7045,5.2619,0;-3.9628,5.9327,0;-2.7664,.3636,0;-3.7182,.6705,0;3.2599,5.3134,0;3.9431,5.4956,0;4.1714,1.8973,0;4.6723,2.7628,0;-4.0338,4.5202,0;-3.2921,5.191,0;-2.4595,1.3153,0;-3.4112,1.6223,0;2.759,4.4479,0;3.6245,3.9469,0;3.3059,2.3982,0;3.8068,3.2637,0;-3.363,3.7785,0;-2.6213,4.4493,0;-2.1525,2.267,0;-3.1042,2.574,0;2.2581,3.5824,0;.835,1.9145,0;
Duplicates	CHEMBL111023_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111023_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111023_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111023_p7.sdf