CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182213 (97429)

Formula C₂₀H₃₆N₄O₉

MW 476.53

InChIKey BPEXJHGGARTCIR-SNYDMSNRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 68

Rotat_Bonds 25

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 13

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -1.13

logP 0.4125

PSA 196.81

MR 114.88

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -378.8444

PM7_Total_Energy_ev -6345.28962

PM7_Electronic_Energy_ev -60226.33626

PM7_Dipole_Debye 8.27205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.414

PM7_LUMO_Energy_ev 0.24

PM7_COSMO_Area_square_ang 442.51

PM7_COSMO_Volue_cubic_ang 602.96

PM7_Electron_Affinity_ev -0.24

PM7_Ionization_Energy_ev 9.414

PM7_Energy_Gap_ev 9.654

PM7_Global_Hardness_ev 4.827

PM7_Global_Softness_ev 0.20716801325875284

PM7_Chemical_Potential_ev -4.587

PM7_Electronigativity_ev 4.587

PM7_Back_Donation_Energy_ev -1.20675

PM7_Electrophilicity_ev 2.179466438781852

OPENEYE_Name 4-[5-[acetyl(hydroxy)amino]pentylamino]-2-[2-[5-[acetyl(hydroxy)amino]pentylamino]-2-oxo-ethyl]-2-hydroxy-4-oxo-butanoic acid

SMILES C(=O)(C)N(CCCCCNC(=O)CC(C(=O)O)(CC(=O)NCCCCCN(C(=O)C)O)O)O

Canonical_SMILES ON(C(=O)C)CCCCCNC(=O)CC(C(=O)O)(CC(=O)NCCCCCN(C(=O)C)O)O

InChI 1/C20H36N4O9/c1-15(25)23(32)11-7-3-5-9-21-17(27)13-20(31,19(29)30)14-18(28)22-10-6-4-8-12-24(33)16(2)26/h31-33H,3-14H2,1-2H3,(H,21,27)(H,22,28)(H,29,30)/f/h21-22,29H

InChI_3D 1S/C20H36N4O9/c1-15(25)23(32)11-7-3-5-9-21-17(27)13-20(31,19(29)30)14-18(28)22-10-6-4-8-12-24(33)16(2)26/h31-33H,3-14H2,1-2H3,(H,21,27)(H,22,28)(H,29,30)

AuxInfo 1/1/N:6,7,10,11,12,13,14,15,16,17,18,19,8,9,1,2,3,4,5,20,21,22,23,24,25,26,27,28,29,30,31,32,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)(23,24)(25,26)(27,28)(29,30)(32,33)/gE:(1,2)/F:6,7,10,11,12,13,14,15,16,17,18,19,8,9,1,2,3,4,5,20,21,22,23,24,25,26,27,28,30,29,31,32,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)(23,24)(25,26)(27,28)(32,33)/rA:69nCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;;;s10;s11;s10;s11;s12;s13;s14;s15;s5s8s9;s3s16;s4s17;s1s18;s2s19;d1;d2;d3;d4;d5;s5;s20;s23;s24;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s30;s31;s32;s33;/rC:;9,15.5885,0;3.5,6.0622,0;5.5,9.5263,0;3.634,8.2942,0;-.5,-.866,0;8,15.5885,0;4,6.9282,0;5,8.6603,0;1,3.4641,0;8,12.1244,0;1.5,4.3301,0;7.5,11.2583,0;.5,2.5981,0;8.5,12.9904,0;2,5.1962,0;7,10.3923,0;0,1.7321,0;9,13.8564,0;4.5,7.7942,0;2.5,6.0622,0;6.5,9.5263,0;-.5,.866,0;9.5,14.7224,0;1,0,0;9.5,16.4545,0;4,5.1962,0;5,10.3923,0;2.768,7.7942,0;3.634,9.2942,0;5.366,7.2942,0;-1.5,.866,0;10.5,14.7224,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;8,16.0885,0;8,15.0885,0;7.5,15.5885,0;4.433,6.6782,0;3.567,7.1782,0;4.567,8.9103,0;5.433,8.4103,0;.567,3.7141,0;1.433,3.2141,0;8.433,11.8744,0;7.567,12.3744,0;1.933,4.0801,0;1.067,4.5801,0;7.067,11.5083,0;7.933,11.0083,0;.067,2.8481,0;.933,2.3481,0;8.933,12.7404,0;8.067,13.2404,0;2.433,4.9462,0;1.567,5.4462,0;6.567,10.6423,0;7.433,10.1423,0;-.433,1.9821,0;.433,1.4821,0;9.433,13.6064,0;8.567,14.1064,0;2.25,6.4952,0;6.75,9.0933,0;3.201,9.5442,0;5.366,6.7942,0;-1.75,1.299,0;10.75,14.2894,0;

Duplicates ChEBI182213

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182213.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182213.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182213.sdf

Formula	C₂₀H₃₆N₄O₉
MW	476.53
InChIKey	BPEXJHGGARTCIR-SNYDMSNRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	68
Rotat_Bonds	25
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	13
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-1.13
logP	0.4125
PSA	196.81
MR	114.88
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-378.8444
PM7_Total_Energy_ev	-6345.28962
PM7_Electronic_Energy_ev	-60226.33626
PM7_Dipole_Debye	8.27205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.414
PM7_LUMO_Energy_ev	0.24
PM7_COSMO_Area_square_ang	442.51
PM7_COSMO_Volue_cubic_ang	602.96
PM7_Electron_Affinity_ev	-0.24
PM7_Ionization_Energy_ev	9.414
PM7_Energy_Gap_ev	9.654
PM7_Global_Hardness_ev	4.827
PM7_Global_Softness_ev	0.20716801325875284
PM7_Chemical_Potential_ev	-4.587
PM7_Electronigativity_ev	4.587
PM7_Back_Donation_Energy_ev	-1.20675
PM7_Electrophilicity_ev	2.179466438781852
OPENEYE_Name	4-[5-[acetyl(hydroxy)amino]pentylamino]-2-[2-[5-[acetyl(hydroxy)amino]pentylamino]-2-oxo-ethyl]-2-hydroxy-4-oxo-butanoic acid
SMILES	C(=O)(C)N(CCCCCNC(=O)CC(C(=O)O)(CC(=O)NCCCCCN(C(=O)C)O)O)O
Canonical_SMILES	ON(C(=O)C)CCCCCNC(=O)CC(C(=O)O)(CC(=O)NCCCCCN(C(=O)C)O)O
InChI	1/C20H36N4O9/c1-15(25)23(32)11-7-3-5-9-21-17(27)13-20(31,19(29)30)14-18(28)22-10-6-4-8-12-24(33)16(2)26/h31-33H,3-14H2,1-2H3,(H,21,27)(H,22,28)(H,29,30)/f/h21-22,29H
InChI_3D	1S/C20H36N4O9/c1-15(25)23(32)11-7-3-5-9-21-17(27)13-20(31,19(29)30)14-18(28)22-10-6-4-8-12-24(33)16(2)26/h31-33H,3-14H2,1-2H3,(H,21,27)(H,22,28)(H,29,30)
AuxInfo	1/1/N:6,7,10,11,12,13,14,15,16,17,18,19,8,9,1,2,3,4,5,20,21,22,23,24,25,26,27,28,29,30,31,32,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)(23,24)(25,26)(27,28)(29,30)(32,33)/gE:(1,2)/F:6,7,10,11,12,13,14,15,16,17,18,19,8,9,1,2,3,4,5,20,21,22,23,24,25,26,27,28,30,29,31,32,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)(23,24)(25,26)(27,28)(32,33)/rA:69nCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s3;s4;;;s10;s11;s10;s11;s12;s13;s14;s15;s5s8s9;s3s16;s4s17;s1s18;s2s19;d1;d2;d3;d4;d5;s5;s20;s23;s24;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;s30;s31;s32;s33;/rC:;9,15.5885,0;3.5,6.0622,0;5.5,9.5263,0;3.634,8.2942,0;-.5,-.866,0;8,15.5885,0;4,6.9282,0;5,8.6603,0;1,3.4641,0;8,12.1244,0;1.5,4.3301,0;7.5,11.2583,0;.5,2.5981,0;8.5,12.9904,0;2,5.1962,0;7,10.3923,0;0,1.7321,0;9,13.8564,0;4.5,7.7942,0;2.5,6.0622,0;6.5,9.5263,0;-.5,.866,0;9.5,14.7224,0;1,0,0;9.5,16.4545,0;4,5.1962,0;5,10.3923,0;2.768,7.7942,0;3.634,9.2942,0;5.366,7.2942,0;-1.5,.866,0;10.5,14.7224,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;8,16.0885,0;8,15.0885,0;7.5,15.5885,0;4.433,6.6782,0;3.567,7.1782,0;4.567,8.9103,0;5.433,8.4103,0;.567,3.7141,0;1.433,3.2141,0;8.433,11.8744,0;7.567,12.3744,0;1.933,4.0801,0;1.067,4.5801,0;7.067,11.5083,0;7.933,11.0083,0;.067,2.8481,0;.933,2.3481,0;8.933,12.7404,0;8.067,13.2404,0;2.433,4.9462,0;1.567,5.4462,0;6.567,10.6423,0;7.433,10.1423,0;-.433,1.9821,0;.433,1.4821,0;9.433,13.6064,0;8.567,14.1064,0;2.25,6.4952,0;6.75,9.0933,0;3.201,9.5442,0;5.366,6.7942,0;-1.75,1.299,0;10.75,14.2894,0;
Duplicates	ChEBI182213
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182213.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182213.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182213.sdf