CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112262_m2 (13425)

Formula C₃₃H₅₈N₃O₆

MW 592.84

InChIKey GKDALNVDVLRDAL-BPCDLXPNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 100

Number_Heavy_Atoms 42

Number_Rings 1

Number_Bonds 100

Rotat_Bonds 30

Unbranched_Chain 18

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 8.8

logP 7.4842

PSA 98.05

MR 170.312

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.17829

PM7_Total_Energy_ev -7163.06358

PM7_Electronic_Energy_ev -79920.58706

PM7_Dipole_Debye 10.18272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.807

PM7_LUMO_Energy_ev -4.717

PM7_COSMO_Area_square_ang 615.04

PM7_COSMO_Volue_cubic_ang 803.17

PM7_Electron_Affinity_ev 4.717

PM7_Ionization_Energy_ev 11.807

PM7_Energy_Gap_ev 7.09

PM7_Global_Hardness_ev 3.545

PM7_Global_Softness_ev 0.2820874471086037

PM7_Chemical_Potential_ev -8.262

PM7_Electronigativity_ev 8.262

PM7_Back_Donation_Energy_ev -0.88625

PM7_Electrophilicity_ev 9.627735401974611

OPENEYE_Name 2-[2-(heptadecylcarbamoyloxy)ethoxy]ethyl ~{N}-acetyl-~{N}-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate

SMILES c1cc[n+](c(c1)CN(C(=O)C)C(=O)OCCOCCOC(=O)NCCCCCCCCCCCCCCCCC)CC

Canonical_SMILES CCCCCCCCCCCCCCCCCNC(=O)OCCOCCOC(=O)N(C(=O)C)Cc1cccc[n+]1CC

InChI 1/C33H57N3O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-34-32(38)41-27-25-40-26-28-42-33(39)36(30(3)37)29-31-22-19-21-24-35(31)5-2/h19,21-22,24H,4-18,20,23,25-29H2,1-3H3/p+1/fC33H58N3O6/h34H/q+1

InChI_3D 1S/C33H57N3O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-34-32(38)41-27-25-40-26-28-42-33(39)36(30(3)37)29-31-22-19-21-24-35(31)5-2/h19,21-22,24H,4-18,20,23,25-29H2,1-3H3/p+1

AuxInfo 1/5/N:10,11,9,13,28,14,15,16,17,18,19,20,21,22,23,24,25,26,1,27,2,3,29,4,32,33,30,31,12,6,5,7,8,35,34,36,37,38,39,42,40,41/F:m/CRV:35+1,38-1/rA:100nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;s6;;;s5;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s11;s27;;;s30;s31;d4s5s28;s7s29;s6s8s12;d6;d7;d8;s7s30;s8s31;s32s33;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;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;s30;s31;s31;s32;s32;s33;s33;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6054,3.4976,0;8.6484,-3.0203,0;3.467,1.995,0;3.4729,3.995,0;9.4628,-20.5228,0;-1,3.0104,0;1.735,2.0001,0;9.4657,-19.5228,0;9.4687,-18.5228,0;9.4717,-17.5228,0;9.4746,-16.5228,0;9.4776,-15.5228,0;9.4805,-14.5228,0;9.4835,-13.5228,0;9.4864,-12.5228,0;9.4894,-11.5228,0;9.4923,-10.5228,0;9.4953,-9.5228,0;9.4982,-8.5228,0;9.5012,-7.5228,0;9.5041,-6.5228,0;9.5071,-5.5228,0;0,3.0104,0;9.51,-4.5228,0;7.7868,-1.5177,0;4.3286,.4925,0;6.9223,-1.0152,0;5.1932,-.0101,0;0,2.0104,0;9.513,-3.5228,0;2.6025,2.4976,0;1.7409,4.0001,0;7.7809,-3.5177,0;4.3345,2.4925,0;8.6514,-2.0203,0;3.4641,.995,0;6.0577,-.5126,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.2242,4.4288,0;3.7217,3.5613,0;3.9067,4.2437,0;8.9628,-20.5213,0;9.9628,-20.5242,0;9.4613,-21.0228,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1.4863,2.4339,0;1.9837,1.5664,0;9.9657,-19.5242,0;8.9657,-19.5213,0;9.9687,-18.5242,0;8.9687,-18.5213,0;9.9716,-17.5242,0;8.9717,-17.5213,0;9.9746,-16.5243,0;8.9746,-16.5213,0;9.9776,-15.5243,0;8.9776,-15.5213,0;9.9805,-14.5243,0;8.9805,-14.5213,0;9.9835,-13.5243,0;8.9835,-13.5213,0;9.9864,-12.5243,0;8.9864,-12.5213,0;9.9894,-11.5243,0;8.9894,-11.5213,0;9.9923,-10.5243,0;8.9923,-10.5213,0;9.9953,-9.5243,0;8.9953,-9.5213,0;9.9982,-8.5243,0;8.9982,-8.5213,0;10.0012,-7.5243,0;9.0012,-7.5213,0;10.0041,-6.5243,0;9.0041,-6.5213,0;10.0071,-5.5243,0;9.0071,-5.5213,0;.5,3.0104,0;0,3.5104,0;10.01,-4.5243,0;9.01,-4.5213,0;7.5355,-1.95,0;8.0381,-1.0855,0;4.5799,.9248,0;4.0774,.0602,0;7.1736,-.5829,0;6.671,-1.4474,0;4.9419,-.4423,0;5.4445,.4222,0;9.9467,-3.2741,0;

Duplicates CHEMBL112262_m2;CHEMBL1180047

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112262_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112262_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112262_m2.sdf

Formula	C₃₃H₅₈N₃O₆
MW	592.84
InChIKey	GKDALNVDVLRDAL-BPCDLXPNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	100
Number_Heavy_Atoms	42
Number_Rings	1
Number_Bonds	100
Rotat_Bonds	30
Unbranched_Chain	18
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	8.8
logP	7.4842
PSA	98.05
MR	170.312
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.17829
PM7_Total_Energy_ev	-7163.06358
PM7_Electronic_Energy_ev	-79920.58706
PM7_Dipole_Debye	10.18272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.807
PM7_LUMO_Energy_ev	-4.717
PM7_COSMO_Area_square_ang	615.04
PM7_COSMO_Volue_cubic_ang	803.17
PM7_Electron_Affinity_ev	4.717
PM7_Ionization_Energy_ev	11.807
PM7_Energy_Gap_ev	7.09
PM7_Global_Hardness_ev	3.545
PM7_Global_Softness_ev	0.2820874471086037
PM7_Chemical_Potential_ev	-8.262
PM7_Electronigativity_ev	8.262
PM7_Back_Donation_Energy_ev	-0.88625
PM7_Electrophilicity_ev	9.627735401974611
OPENEYE_Name	2-[2-(heptadecylcarbamoyloxy)ethoxy]ethyl ~{N}-acetyl-~{N}-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
SMILES	c1cc[n+](c(c1)CN(C(=O)C)C(=O)OCCOCCOC(=O)NCCCCCCCCCCCCCCCCC)CC
Canonical_SMILES	CCCCCCCCCCCCCCCCCNC(=O)OCCOCCOC(=O)N(C(=O)C)Cc1cccc[n+]1CC
InChI	1/C33H57N3O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-34-32(38)41-27-25-40-26-28-42-33(39)36(30(3)37)29-31-22-19-21-24-35(31)5-2/h19,21-22,24H,4-18,20,23,25-29H2,1-3H3/p+1/fC33H58N3O6/h34H/q+1
InChI_3D	1S/C33H57N3O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-34-32(38)41-27-25-40-26-28-42-33(39)36(30(3)37)29-31-22-19-21-24-35(31)5-2/h19,21-22,24H,4-18,20,23,25-29H2,1-3H3/p+1
AuxInfo	1/5/N:10,11,9,13,28,14,15,16,17,18,19,20,21,22,23,24,25,26,1,27,2,3,29,4,32,33,30,31,12,6,5,7,8,35,34,36,37,38,39,42,40,41/F:m/CRV:35+1,38-1/rA:100nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;s6;;;s5;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s11;s27;;;s30;s31;d4s5s28;s7s29;s6s8s12;d6;d7;d8;s7s30;s8s31;s32s33;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;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;s30;s31;s31;s32;s32;s33;s33;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6054,3.4976,0;8.6484,-3.0203,0;3.467,1.995,0;3.4729,3.995,0;9.4628,-20.5228,0;-1,3.0104,0;1.735,2.0001,0;9.4657,-19.5228,0;9.4687,-18.5228,0;9.4717,-17.5228,0;9.4746,-16.5228,0;9.4776,-15.5228,0;9.4805,-14.5228,0;9.4835,-13.5228,0;9.4864,-12.5228,0;9.4894,-11.5228,0;9.4923,-10.5228,0;9.4953,-9.5228,0;9.4982,-8.5228,0;9.5012,-7.5228,0;9.5041,-6.5228,0;9.5071,-5.5228,0;0,3.0104,0;9.51,-4.5228,0;7.7868,-1.5177,0;4.3286,.4925,0;6.9223,-1.0152,0;5.1932,-.0101,0;0,2.0104,0;9.513,-3.5228,0;2.6025,2.4976,0;1.7409,4.0001,0;7.7809,-3.5177,0;4.3345,2.4925,0;8.6514,-2.0203,0;3.4641,.995,0;6.0577,-.5126,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.2242,4.4288,0;3.7217,3.5613,0;3.9067,4.2437,0;8.9628,-20.5213,0;9.9628,-20.5242,0;9.4613,-21.0228,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1.4863,2.4339,0;1.9837,1.5664,0;9.9657,-19.5242,0;8.9657,-19.5213,0;9.9687,-18.5242,0;8.9687,-18.5213,0;9.9716,-17.5242,0;8.9717,-17.5213,0;9.9746,-16.5243,0;8.9746,-16.5213,0;9.9776,-15.5243,0;8.9776,-15.5213,0;9.9805,-14.5243,0;8.9805,-14.5213,0;9.9835,-13.5243,0;8.9835,-13.5213,0;9.9864,-12.5243,0;8.9864,-12.5213,0;9.9894,-11.5243,0;8.9894,-11.5213,0;9.9923,-10.5243,0;8.9923,-10.5213,0;9.9953,-9.5243,0;8.9953,-9.5213,0;9.9982,-8.5243,0;8.9982,-8.5213,0;10.0012,-7.5243,0;9.0012,-7.5213,0;10.0041,-6.5243,0;9.0041,-6.5213,0;10.0071,-5.5243,0;9.0071,-5.5213,0;.5,3.0104,0;0,3.5104,0;10.01,-4.5243,0;9.01,-4.5213,0;7.5355,-1.95,0;8.0381,-1.0855,0;4.5799,.9248,0;4.0774,.0602,0;7.1736,-.5829,0;6.671,-1.4474,0;4.9419,-.4423,0;5.4445,.4222,0;9.9467,-3.2741,0;
Duplicates	CHEMBL112262_m2;CHEMBL1180047
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112262_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112262_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112262_m2.sdf