CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112347_p7 (13524)

Formula C₃₀H₄₂N₂O₆

MW 526.67

InChIKey IMZRKILMBXWZMB-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 83

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 2.4

logP 5.1346

PSA 89.74

MR 153.197

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.11841

PM7_Total_Energy_ev -6394.67616

PM7_Electronic_Energy_ev -66462.40001

PM7_Dipole_Debye 11.60338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.264

PM7_LUMO_Energy_ev -0.224

PM7_COSMO_Area_square_ang 549.17

PM7_COSMO_Volue_cubic_ang 670.39

PM7_Electron_Affinity_ev 0.224

PM7_Ionization_Energy_ev 8.264

PM7_Energy_Gap_ev 8.04

PM7_Global_Hardness_ev 4.02

PM7_Global_Softness_ev 0.24875621890547264

PM7_Chemical_Potential_ev -4.244

PM7_Electronigativity_ev 4.244

PM7_Back_Donation_Energy_ev -1.005

PM7_Electrophilicity_ev 2.2402407960199007

OPENEYE_Name (1~{R},2~{R},3~{R},4~{S})-1-[2-(dibutylamino)-2-oxo-ethyl]-4-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolidin-1-ium-3-carboxylate

SMILES c1cc(ccc1C2C(C(C[NH+]2CC(=O)N(CCCC)CCCC)c3ccc(cc3OC)OC)C(=O)[O-])OC

Canonical_SMILES CCCCN(C(=O)C[N@H+]1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc(cc1OC)OC)CCCC

InChI 1/C30H42N2O6/c1-6-8-16-31(17-9-7-2)27(33)20-32-19-25(24-15-14-23(37-4)18-26(24)38-5)28(30(34)35)29(32)21-10-12-22(36-3)13-11-21/h10-15,18,25,28-29H,6-9,16-17,19-20H2,1-5H3,(H,34,35)/f/h32H

InChI_3D 1S/C30H42N2O6/c1-6-8-16-31(17-9-7-2)27(33)20-32-19-25(24-15-14-23(37-4)18-26(24)38-5)28(30(34)35)29(32)21-10-12-22(36-3)13-11-21/h10-15,18,25,28-29H,6-9,16-17,19-20H2,1-5H3,(H,34,35)/p+1/t25-,28-,29+/m1/s1

AuxInfo 1/1/N:19,20,21,22,23,25,26,27,28,1,2,4,5,6,3,29,30,7,15,24,8,10,11,9,16,12,14,18,17,13,32,31,34,33,35,36,37,38/E:(1,2)(6,7)(8,9)(10,11)(12,13)(16,17)(34,35)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;;;;s9s15;s8;s13s16s17;;;;;;s14;s19;s20;s25;s26;s27;s28;s15s17s24;s14s29s30;d13;d14;s13;s10s21;s11s22;s12s23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;/rC:1.6883,3.3315,0;3.1899,2.4624,0;1.1005,-2.1475,0;2.1918,4.2015,0;3.6935,3.3324,0;1.2043,-3.1422,0;-.521,-3.327,0;2.1899,2.4664,0;.1814,-1.7406,0;3.197,4.2064,0;.3981,-3.734,0;-.634,-2.3283,0;2.7127,-.3666,0;-1.3437,3.5823,0;-.3065,.9518,0;;1.3133,.9518,0;1.0015,0,0;-5.0044,6.339,0;-4.8388,2.0827,0;3.1988,5.9384,0;-.3008,-5.3188,0;-2.3562,-2.5129,0;-.673,2.8406,0;-4.3337,5.5973,0;-3.8871,1.7757,0;-3.6629,4.8556,0;-2.9353,1.4688,0;-2.9922,4.1139,0;-2.6284,2.4205,0;.5008,1.5426,0;-2.3214,3.3722,0;3.0202,-1.3182,0;-1.0368,4.534,0;3.383,.3755,0;3.6979,5.0719,0;.5062,-4.7281,0;-1.5484,-1.9234,0;1.1883,3.3314,0;3.4388,2.0288,0;1.5049,-1.8534,0;1.941,4.6341,0;4.1935,3.3304,0;1.6614,-3.3446,0;-.924,-3.623,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;-4.6335,6.6744,0;-5.3752,6.0036,0;-5.3398,6.7098,0;-4.9923,1.6068,0;-4.6853,2.5585,0;-5.3146,2.2362,0;2.7655,5.6889,0;3.6321,6.188,0;2.9493,6.3717,0;-.5961,-4.9153,0;-.0054,-5.7222,0;-.7042,-5.6141,0;-2.0615,-2.9168,0;-2.6509,-2.109,0;-2.7601,-2.8076,0;-.3021,3.1759,0;-1.0438,2.5052,0;-4.7045,5.2619,0;-3.9628,5.9327,0;-3.7336,2.2516,0;-4.0405,1.2999,0;-4.0338,4.5202,0;-3.2921,5.191,0;-2.4595,1.3153,0;-3.0888,.9929,0;-3.363,3.7785,0;-2.6213,4.4493,0;-3.1042,2.574,0;-2.1525,2.267,0;.835,1.9145,0;

Duplicates CHEMBL112347_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112347_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112347_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112347_p7.sdf

Formula	C₃₀H₄₂N₂O₆
MW	526.67
InChIKey	IMZRKILMBXWZMB-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	83
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	2.4
logP	5.1346
PSA	89.74
MR	153.197
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.11841
PM7_Total_Energy_ev	-6394.67616
PM7_Electronic_Energy_ev	-66462.40001
PM7_Dipole_Debye	11.60338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.264
PM7_LUMO_Energy_ev	-0.224
PM7_COSMO_Area_square_ang	549.17
PM7_COSMO_Volue_cubic_ang	670.39
PM7_Electron_Affinity_ev	0.224
PM7_Ionization_Energy_ev	8.264
PM7_Energy_Gap_ev	8.04
PM7_Global_Hardness_ev	4.02
PM7_Global_Softness_ev	0.24875621890547264
PM7_Chemical_Potential_ev	-4.244
PM7_Electronigativity_ev	4.244
PM7_Back_Donation_Energy_ev	-1.005
PM7_Electrophilicity_ev	2.2402407960199007
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{S})-1-[2-(dibutylamino)-2-oxo-ethyl]-4-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)pyrrolidin-1-ium-3-carboxylate
SMILES	c1cc(ccc1C2C(C(C[NH+]2CC(=O)N(CCCC)CCCC)c3ccc(cc3OC)OC)C(=O)[O-])OC
Canonical_SMILES	CCCCN(C(=O)C[N@H+]1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc(cc1OC)OC)CCCC
InChI	1/C30H42N2O6/c1-6-8-16-31(17-9-7-2)27(33)20-32-19-25(24-15-14-23(37-4)18-26(24)38-5)28(30(34)35)29(32)21-10-12-22(36-3)13-11-21/h10-15,18,25,28-29H,6-9,16-17,19-20H2,1-5H3,(H,34,35)/f/h32H
InChI_3D	1S/C30H42N2O6/c1-6-8-16-31(17-9-7-2)27(33)20-32-19-25(24-15-14-23(37-4)18-26(24)38-5)28(30(34)35)29(32)21-10-12-22(36-3)13-11-21/h10-15,18,25,28-29H,6-9,16-17,19-20H2,1-5H3,(H,34,35)/p+1/t25-,28-,29+/m1/s1
AuxInfo	1/1/N:19,20,21,22,23,25,26,27,28,1,2,4,5,6,3,29,30,7,15,24,8,10,11,9,16,12,14,18,17,13,32,31,34,33,35,36,37,38/E:(1,2)(6,7)(8,9)(10,11)(12,13)(16,17)(34,35)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;;;;s9s15;s8;s13s16s17;;;;;;s14;s19;s20;s25;s26;s27;s28;s15s17s24;s14s29s30;d13;d14;s13;s10s21;s11s22;s12s23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;/rC:1.6883,3.3315,0;3.1899,2.4624,0;1.1005,-2.1475,0;2.1918,4.2015,0;3.6935,3.3324,0;1.2043,-3.1422,0;-.521,-3.327,0;2.1899,2.4664,0;.1814,-1.7406,0;3.197,4.2064,0;.3981,-3.734,0;-.634,-2.3283,0;2.7127,-.3666,0;-1.3437,3.5823,0;-.3065,.9518,0;;1.3133,.9518,0;1.0015,0,0;-5.0044,6.339,0;-4.8388,2.0827,0;3.1988,5.9384,0;-.3008,-5.3188,0;-2.3562,-2.5129,0;-.673,2.8406,0;-4.3337,5.5973,0;-3.8871,1.7757,0;-3.6629,4.8556,0;-2.9353,1.4688,0;-2.9922,4.1139,0;-2.6284,2.4205,0;.5008,1.5426,0;-2.3214,3.3722,0;3.0202,-1.3182,0;-1.0368,4.534,0;3.383,.3755,0;3.6979,5.0719,0;.5062,-4.7281,0;-1.5484,-1.9234,0;1.1883,3.3314,0;3.4388,2.0288,0;1.5049,-1.8534,0;1.941,4.6341,0;4.1935,3.3304,0;1.6614,-3.3446,0;-.924,-3.623,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;-4.6335,6.6744,0;-5.3752,6.0036,0;-5.3398,6.7098,0;-4.9923,1.6068,0;-4.6853,2.5585,0;-5.3146,2.2362,0;2.7655,5.6889,0;3.6321,6.188,0;2.9493,6.3717,0;-.5961,-4.9153,0;-.0054,-5.7222,0;-.7042,-5.6141,0;-2.0615,-2.9168,0;-2.6509,-2.109,0;-2.7601,-2.8076,0;-.3021,3.1759,0;-1.0438,2.5052,0;-4.7045,5.2619,0;-3.9628,5.9327,0;-3.7336,2.2516,0;-4.0405,1.2999,0;-4.0338,4.5202,0;-3.2921,5.191,0;-2.4595,1.3153,0;-3.0888,.9929,0;-3.363,3.7785,0;-2.6213,4.4493,0;-3.1042,2.574,0;-2.1525,2.267,0;.835,1.9145,0;
Duplicates	CHEMBL112347_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112347_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112347_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112347_p7.sdf