CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31537 (9531)

Formula C₃₁H₅₅N₃O₆

MW 565.79

InChIKey SAMRUMKYXPVKPA-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 40

Number_Rings 2

Number_Bonds 96

Rotat_Bonds 27

Unbranched_Chain 21

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 7.32

logP 5.6882

PSA 133.91

MR 161.896

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -315.85559

PM7_Total_Energy_ev -6883.10015

PM7_Electronic_Energy_ev -60347.36195

PM7_Dipole_Debye 3.49629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.735

PM7_LUMO_Energy_ev -0.714

PM7_COSMO_Area_square_ang 681.24

PM7_COSMO_Volue_cubic_ang 745.82

PM7_Electron_Affinity_ev 0.714

PM7_Ionization_Energy_ev 9.735

PM7_Energy_Gap_ev 9.021

PM7_Global_Hardness_ev 4.5105

PM7_Global_Softness_ev 0.2217049107637734

PM7_Chemical_Potential_ev -5.2245

PM7_Electronigativity_ev 5.2245

PM7_Back_Donation_Energy_ev -1.127625

PM7_Electrophilicity_ev 3.025762138343864

OPENEYE_Name ~{N}-[1-[(2~{R},3~{S},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-4-yl]docosanamide

SMILES c1cn(c(=O)nc1NC(=O)CCCCCCCCCCCCCCCCCCCCC)C2C(C(C(O2)CO)O)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccn(c(=O)n1)[C@@H]1O[C@@H]([C@H]([C@@H]1O)O)CO

InChI 1/C31H55N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(36)32-26-22-23-34(31(39)33-26)30-29(38)28(37)25(24-35)40-30/h22-23,25,28-30,35,37-38H,2-21,24H2,1H3,(H,32,33,36,39)/f/h32H

InChI_3D 1S/C31H55N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(36)32-26-22-23-34(31(39)33-26)30-29(38)28(37)25(24-35)40-30/h22-23,25,28-30,35,37-38H,2-21,24H2,1H3,(H,32,33,36,39)/t25-,28-,29+,30-/m1/s1

AuxInfo 1/1/N:10,13,15,17,19,21,23,25,27,29,31,30,28,26,24,22,20,18,16,14,11,1,2,12,8,3,5,6,7,9,4,34,32,33,40,36,38,39,35,37/F:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s6;s7;;s5;s8;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29s30;d3s4;s2s4s9;s3s5;d4;d5;s8s9;s6;s7;s12;s1;s2;s6;s7;s8;s9;s10;s10;s10;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;s34;s38;s39;s40;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.7334,-1.9976,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-18.2666,-2.9976,0;1.7334,-2.9976,0;-2.0522,2.4528,0;-17.2666,-2.9976,0;.7334,-2.9976,0;-16.2666,-2.9976,0;-.2666,-2.9976,0;-15.2666,-2.9976,0;-1.2666,-2.9976,0;-14.2666,-2.9976,0;-2.2666,-2.9976,0;-13.2666,-2.9976,0;-3.2666,-2.9976,0;-12.2666,-2.9976,0;-4.2666,-2.9976,0;-11.2666,-2.9976,0;-5.2666,-2.9976,0;-10.2666,-2.9976,0;-6.2666,-2.9976,0;-9.2666,-2.9976,0;-7.2666,-2.9976,0;-8.2666,-2.9976,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;2.5994,-1.4976,0;-.1318,2.4083,0;1.2364,5.4098,0;2.739,2.9527,0;-2.9195,1.9549,0;-.4327,-.2506,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-18.2666,-3.4976,0;-18.2666,-2.4976,0;-18.7666,-2.9976,0;1.7334,-3.4976,0;2.2334,-2.9976,0;-2.3012,2.8864,0;-1.8033,2.0191,0;-17.2666,-2.4976,0;-17.2666,-3.4976,0;.7334,-3.4976,0;.7334,-2.4976,0;-16.2666,-2.4976,0;-16.2666,-3.4976,0;-.2666,-3.4976,0;-.2666,-2.4976,0;-15.2666,-2.4976,0;-15.2666,-3.4976,0;-1.2666,-3.4976,0;-1.2666,-2.4976,0;-14.2666,-2.4976,0;-14.2666,-3.4976,0;-2.2666,-3.4976,0;-2.2666,-2.4976,0;-13.2666,-2.4976,0;-13.2666,-3.4976,0;-3.2666,-3.4976,0;-3.2666,-2.4976,0;-12.2666,-2.4976,0;-12.2666,-3.4976,0;-4.2666,-3.4976,0;-4.2666,-2.4976,0;-11.2666,-2.4976,0;-11.2666,-3.4976,0;-5.2666,-3.4976,0;-5.2666,-2.4976,0;-10.2666,-2.4976,0;-10.2666,-3.4976,0;-6.2666,-3.4976,0;-6.2666,-2.4976,0;-9.2666,-2.4976,0;-9.2666,-3.4976,0;-7.2666,-3.4976,0;-7.2666,-2.4976,0;-8.2666,-2.4976,0;-8.2666,-3.4976,0;.4344,-1.7476,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.3519,2.206,0;

Duplicates ChEBI31537

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31537.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31537.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31537.sdf

Formula	C₃₁H₅₅N₃O₆
MW	565.79
InChIKey	SAMRUMKYXPVKPA-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	40
Number_Rings	2
Number_Bonds	96
Rotat_Bonds	27
Unbranched_Chain	21
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	7.32
logP	5.6882
PSA	133.91
MR	161.896
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-315.85559
PM7_Total_Energy_ev	-6883.10015
PM7_Electronic_Energy_ev	-60347.36195
PM7_Dipole_Debye	3.49629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.735
PM7_LUMO_Energy_ev	-0.714
PM7_COSMO_Area_square_ang	681.24
PM7_COSMO_Volue_cubic_ang	745.82
PM7_Electron_Affinity_ev	0.714
PM7_Ionization_Energy_ev	9.735
PM7_Energy_Gap_ev	9.021
PM7_Global_Hardness_ev	4.5105
PM7_Global_Softness_ev	0.2217049107637734
PM7_Chemical_Potential_ev	-5.2245
PM7_Electronigativity_ev	5.2245
PM7_Back_Donation_Energy_ev	-1.127625
PM7_Electrophilicity_ev	3.025762138343864
OPENEYE_Name	~{N}-[1-[(2~{R},3~{S},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-4-yl]docosanamide
SMILES	c1cn(c(=O)nc1NC(=O)CCCCCCCCCCCCCCCCCCCCC)C2C(C(C(O2)CO)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccn(c(=O)n1)[C@@H]1O[C@@H]([C@H]([C@@H]1O)O)CO
InChI	1/C31H55N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(36)32-26-22-23-34(31(39)33-26)30-29(38)28(37)25(24-35)40-30/h22-23,25,28-30,35,37-38H,2-21,24H2,1H3,(H,32,33,36,39)/f/h32H
InChI_3D	1S/C31H55N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(36)32-26-22-23-34(31(39)33-26)30-29(38)28(37)25(24-35)40-30/h22-23,25,28-30,35,37-38H,2-21,24H2,1H3,(H,32,33,36,39)/t25-,28-,29+,30-/m1/s1
AuxInfo	1/1/N:10,13,15,17,19,21,23,25,27,29,31,30,28,26,24,22,20,18,16,14,11,1,2,12,8,3,5,6,7,9,4,34,32,33,40,36,38,39,35,37/F:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s6;s7;;s5;s8;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29s30;d3s4;s2s4s9;s3s5;d4;d5;s8s9;s6;s7;s12;s1;s2;s6;s7;s8;s9;s10;s10;s10;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;s34;s38;s39;s40;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.7334,-1.9976,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-18.2666,-2.9976,0;1.7334,-2.9976,0;-2.0522,2.4528,0;-17.2666,-2.9976,0;.7334,-2.9976,0;-16.2666,-2.9976,0;-.2666,-2.9976,0;-15.2666,-2.9976,0;-1.2666,-2.9976,0;-14.2666,-2.9976,0;-2.2666,-2.9976,0;-13.2666,-2.9976,0;-3.2666,-2.9976,0;-12.2666,-2.9976,0;-4.2666,-2.9976,0;-11.2666,-2.9976,0;-5.2666,-2.9976,0;-10.2666,-2.9976,0;-6.2666,-2.9976,0;-9.2666,-2.9976,0;-7.2666,-2.9976,0;-8.2666,-2.9976,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;2.5994,-1.4976,0;-.1318,2.4083,0;1.2364,5.4098,0;2.739,2.9527,0;-2.9195,1.9549,0;-.4327,-.2506,0;-.4337,1.2538,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-18.2666,-3.4976,0;-18.2666,-2.4976,0;-18.7666,-2.9976,0;1.7334,-3.4976,0;2.2334,-2.9976,0;-2.3012,2.8864,0;-1.8033,2.0191,0;-17.2666,-2.4976,0;-17.2666,-3.4976,0;.7334,-3.4976,0;.7334,-2.4976,0;-16.2666,-2.4976,0;-16.2666,-3.4976,0;-.2666,-3.4976,0;-.2666,-2.4976,0;-15.2666,-2.4976,0;-15.2666,-3.4976,0;-1.2666,-3.4976,0;-1.2666,-2.4976,0;-14.2666,-2.4976,0;-14.2666,-3.4976,0;-2.2666,-3.4976,0;-2.2666,-2.4976,0;-13.2666,-2.4976,0;-13.2666,-3.4976,0;-3.2666,-3.4976,0;-3.2666,-2.4976,0;-12.2666,-2.4976,0;-12.2666,-3.4976,0;-4.2666,-3.4976,0;-4.2666,-2.4976,0;-11.2666,-2.4976,0;-11.2666,-3.4976,0;-5.2666,-3.4976,0;-5.2666,-2.4976,0;-10.2666,-2.4976,0;-10.2666,-3.4976,0;-6.2666,-3.4976,0;-6.2666,-2.4976,0;-9.2666,-2.4976,0;-9.2666,-3.4976,0;-7.2666,-3.4976,0;-7.2666,-2.4976,0;-8.2666,-2.4976,0;-8.2666,-3.4976,0;.4344,-1.7476,0;1.0331,5.8666,0;3.1103,3.2875,0;-3.3519,2.206,0;
Duplicates	ChEBI31537
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31537.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31537.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31537.sdf