CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111954_m2_s0 (13068)

Formula C₃₃H₅₆N₃O₆

MW 590.82

InChIKey RNTBZBGQZUWBRS-JDQUSVBJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 98

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 99

Rotat_Bonds 26

Unbranched_Chain 16

Chiral_Centers 2

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 8.5

logP 7.235

PSA 98.05

MR 168.198

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.7914

PM7_Total_Energy_ev -7135.99563

PM7_Electronic_Energy_ev -81008.82448

PM7_Dipole_Debye 11.3508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.49

PM7_LUMO_Energy_ev -4.807

PM7_COSMO_Area_square_ang 631.45

PM7_COSMO_Volue_cubic_ang 808.02

PM7_Electron_Affinity_ev 4.807

PM7_Ionization_Energy_ev 11.49

PM7_Energy_Gap_ev 6.683

PM7_Global_Hardness_ev 3.3415

PM7_Global_Softness_ev 0.2992667963489451

PM7_Chemical_Potential_ev -8.1485

PM7_Electronigativity_ev 8.1485

PM7_Back_Donation_Energy_ev -0.835375

PM7_Electrophilicity_ev 9.935366190333683

OPENEYE_Name [(2~{R},5~{S})-5-(pentadecylcarbamoyloxymethyl)tetrahydrofuran-2-yl]methyl ~{N}-acetyl-~{N}-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate

SMILES c1cc[n+](c(c1)CN(C(=O)C)C(=O)OCC2CCC(O2)COC(=O)NCCCCCCCCCCCCCCC)CC

Canonical_SMILES CCCCCCCCCCCCCCCNC(=O)OC[C@@H]1CC[C@@H](O1)COC(=O)N(C(=O)C)Cc1cccc[n+]1CC

InChI 1/C33H55N3O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-18-23-34-32(38)40-26-30-21-22-31(42-30)27-41-33(39)36(28(3)37)25-29-20-17-19-24-35(29)5-2/h17,19-20,24,30-31H,4-16,18,21-23,25-27H2,1-3H3/p+1/fC33H56N3O6/h34H/q+1

InChI_3D 1S/C33H55N3O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-18-23-34-32(38)40-26-30-21-22-31(42-30)27-41-33(39)36(28(3)37)25-29-20-17-19-24-35(29)5-2/h17,19-20,24,30-31H,4-16,18,21-23,25-27H2,1-3H3/p+1/t30-,31+/m0/s1

AuxInfo 1/5/N:14,15,13,19,32,20,21,22,23,24,25,26,27,28,29,30,1,31,2,3,9,10,33,4,16,17,18,6,5,11,12,7,8,35,34,36,37,38,39,41,42,40/F:m/CRV:35+1,38-1/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;s9;s9;s10;s6;;;s5;s11;s12;s14;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s15;s31;d4s5s32;s7s33;s6s8s16;d6;d7;d8;s11s12;s7s17;s8s18;s1;s2;s3;s4;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;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;3.467,1.995,0;-1.1708,6.7032,0;2.6054,3.4976,0;2.8256,8.2286,0;3.6909,7.7244,0;2.0815,7.5605,0;3.4811,6.745,0;4.3345,2.4925,0;-14.1148,15.2737,0;-1,3.0104,0;1.735,2.0001,0;.5612,6.6938,0;3.4759,4.995,0;-13.2515,14.769,0;-12.3882,14.2643,0;-11.5249,13.7596,0;-10.6616,13.2549,0;-9.7983,12.7502,0;-8.935,12.2455,0;-8.0717,11.7408,0;-7.2084,11.2361,0;-6.3451,10.7314,0;-5.4818,10.2267,0;-4.6185,9.722,0;-3.7552,9.2173,0;-2.8919,8.7126,0;0,3.0104,0;-2.0286,8.2079,0;0,2.0104,0;-1.1653,7.7032,0;2.6025,2.4976,0;3.4641,.995,0;-2.0395,6.2079,0;1.7409,4.0001,0;2.4816,6.6436,0;-.3075,6.1985,0;3.4729,3.995,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.1207,8.6322,0;2.4547,8.564,0;4.166,7.5687,0;3.8957,8.1805,0;1.789,7.966,0;3.9782,6.6916,0;4.5833,2.0587,0;4.7683,2.7412,0;4.0858,2.9262,0;-14.3671,14.8421,0;-13.8624,15.7054,0;-14.5464,15.5261,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1.9837,1.5664,0;1.4863,2.4339,0;.3136,7.1282,0;.8089,6.2594,0;2.9759,4.9965,0;3.9759,4.9935,0;-12.9991,15.2007,0;-13.5038,14.3374,0;-12.1358,14.696,0;-12.6405,13.8327,0;-11.2725,14.1913,0;-11.7772,13.328,0;-10.4092,13.6866,0;-10.9139,12.8233,0;-9.5459,13.1819,0;-10.0506,12.3186,0;-8.6826,12.6772,0;-9.1873,11.8139,0;-7.8193,12.1725,0;-8.324,11.3092,0;-6.956,11.6678,0;-7.4607,10.8045,0;-6.0928,11.1631,0;-6.5975,10.2998,0;-5.2295,10.6583,0;-5.7342,9.7951,0;-4.3662,10.1536,0;-4.8709,9.2904,0;-3.5029,9.6489,0;-4.0076,8.7857,0;-2.6396,9.1442,0;-3.1443,8.281,0;.5,3.0104,0;0,3.5104,0;-1.7763,8.6395,0;-2.281,7.7762,0;-.731,7.9508,0;

Duplicates CHEMBL111954_m2_s0;CHEMBL1180032_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111954_m2_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111954_m2_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111954_m2_s0.sdf

Formula	C₃₃H₅₆N₃O₆
MW	590.82
InChIKey	RNTBZBGQZUWBRS-JDQUSVBJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	98
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	99
Rotat_Bonds	26
Unbranched_Chain	16
Chiral_Centers	2
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	8.5
logP	7.235
PSA	98.05
MR	168.198
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.7914
PM7_Total_Energy_ev	-7135.99563
PM7_Electronic_Energy_ev	-81008.82448
PM7_Dipole_Debye	11.3508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.49
PM7_LUMO_Energy_ev	-4.807
PM7_COSMO_Area_square_ang	631.45
PM7_COSMO_Volue_cubic_ang	808.02
PM7_Electron_Affinity_ev	4.807
PM7_Ionization_Energy_ev	11.49
PM7_Energy_Gap_ev	6.683
PM7_Global_Hardness_ev	3.3415
PM7_Global_Softness_ev	0.2992667963489451
PM7_Chemical_Potential_ev	-8.1485
PM7_Electronigativity_ev	8.1485
PM7_Back_Donation_Energy_ev	-0.835375
PM7_Electrophilicity_ev	9.935366190333683
OPENEYE_Name	[(2~{R},5~{S})-5-(pentadecylcarbamoyloxymethyl)tetrahydrofuran-2-yl]methyl ~{N}-acetyl-~{N}-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
SMILES	c1cc[n+](c(c1)CN(C(=O)C)C(=O)OCC2CCC(O2)COC(=O)NCCCCCCCCCCCCCCC)CC
Canonical_SMILES	CCCCCCCCCCCCCCCNC(=O)OC[C@@H]1CC[C@@H](O1)COC(=O)N(C(=O)C)Cc1cccc[n+]1CC
InChI	1/C33H55N3O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-18-23-34-32(38)40-26-30-21-22-31(42-30)27-41-33(39)36(28(3)37)25-29-20-17-19-24-35(29)5-2/h17,19-20,24,30-31H,4-16,18,21-23,25-27H2,1-3H3/p+1/fC33H56N3O6/h34H/q+1
InChI_3D	1S/C33H55N3O6/c1-4-6-7-8-9-10-11-12-13-14-15-16-18-23-34-32(38)40-26-30-21-22-31(42-30)27-41-33(39)36(28(3)37)25-29-20-17-19-24-35(29)5-2/h17,19-20,24,30-31H,4-16,18,21-23,25-27H2,1-3H3/p+1/t30-,31+/m0/s1
AuxInfo	1/5/N:14,15,13,19,32,20,21,22,23,24,25,26,27,28,29,30,1,31,2,3,9,10,33,4,16,17,18,6,5,11,12,7,8,35,34,36,37,38,39,41,42,40/F:m/CRV:35+1,38-1/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;s9;s9;s10;s6;;;s5;s11;s12;s14;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s15;s31;d4s5s32;s7s33;s6s8s16;d6;d7;d8;s11s12;s7s17;s8s18;s1;s2;s3;s4;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;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;3.467,1.995,0;-1.1708,6.7032,0;2.6054,3.4976,0;2.8256,8.2286,0;3.6909,7.7244,0;2.0815,7.5605,0;3.4811,6.745,0;4.3345,2.4925,0;-14.1148,15.2737,0;-1,3.0104,0;1.735,2.0001,0;.5612,6.6938,0;3.4759,4.995,0;-13.2515,14.769,0;-12.3882,14.2643,0;-11.5249,13.7596,0;-10.6616,13.2549,0;-9.7983,12.7502,0;-8.935,12.2455,0;-8.0717,11.7408,0;-7.2084,11.2361,0;-6.3451,10.7314,0;-5.4818,10.2267,0;-4.6185,9.722,0;-3.7552,9.2173,0;-2.8919,8.7126,0;0,3.0104,0;-2.0286,8.2079,0;0,2.0104,0;-1.1653,7.7032,0;2.6025,2.4976,0;3.4641,.995,0;-2.0395,6.2079,0;1.7409,4.0001,0;2.4816,6.6436,0;-.3075,6.1985,0;3.4729,3.995,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.1207,8.6322,0;2.4547,8.564,0;4.166,7.5687,0;3.8957,8.1805,0;1.789,7.966,0;3.9782,6.6916,0;4.5833,2.0587,0;4.7683,2.7412,0;4.0858,2.9262,0;-14.3671,14.8421,0;-13.8624,15.7054,0;-14.5464,15.5261,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1.9837,1.5664,0;1.4863,2.4339,0;.3136,7.1282,0;.8089,6.2594,0;2.9759,4.9965,0;3.9759,4.9935,0;-12.9991,15.2007,0;-13.5038,14.3374,0;-12.1358,14.696,0;-12.6405,13.8327,0;-11.2725,14.1913,0;-11.7772,13.328,0;-10.4092,13.6866,0;-10.9139,12.8233,0;-9.5459,13.1819,0;-10.0506,12.3186,0;-8.6826,12.6772,0;-9.1873,11.8139,0;-7.8193,12.1725,0;-8.324,11.3092,0;-6.956,11.6678,0;-7.4607,10.8045,0;-6.0928,11.1631,0;-6.5975,10.2998,0;-5.2295,10.6583,0;-5.7342,9.7951,0;-4.3662,10.1536,0;-4.8709,9.2904,0;-3.5029,9.6489,0;-4.0076,8.7857,0;-2.6396,9.1442,0;-3.1443,8.281,0;.5,3.0104,0;0,3.5104,0;-1.7763,8.6395,0;-2.281,7.7762,0;-.731,7.9508,0;
Duplicates	CHEMBL111954_m2_s0;CHEMBL1180032_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111954_m2_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111954_m2_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111954_m2_s0.sdf