CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6112_t0 (2690)

Formula C₁₅H₂₁N₃O₁₅

MW 483.34

InChIKey CNURKUNYCXCBEK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 33

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 18

HB_Donor 2

HB_Acceptor 11

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 18

Lipinski_Violations 1

XLogP3 0

XLogP -6.49

logP -1.3245

PSA 277.57

MR 98.9421

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -407.13951

PM7_Total_Energy_ev -7106.05417

PM7_Electronic_Energy_ev -55475.0929

PM7_Dipole_Debye 6.15576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.252

PM7_LUMO_Energy_ev -0.746

PM7_COSMO_Area_square_ang 461.69

PM7_COSMO_Volue_cubic_ang 513.53

PM7_Electron_Affinity_ev 0.746

PM7_Ionization_Energy_ev 11.252

PM7_Energy_Gap_ev 10.506

PM7_Global_Hardness_ev 5.253

PM7_Global_Softness_ev 0.19036740909956215

PM7_Chemical_Potential_ev -5.999

PM7_Electronigativity_ev 5.999

PM7_Back_Donation_Energy_ev -1.31325

PM7_Electrophilicity_ev 3.425471254521226

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4-dihydroxy-5,6-bis(3-nitropropanoyloxy)tetrahydropyran-2-yl]methyl 3-nitropropanoate

SMILES C(=O)(CC[N+](=O)[O-])OC1C(C(C(OC1OC(=O)CC[N+](=O)[O-])COC(=O)CC[N+](=O)[O-])O)O

Canonical_SMILES O=C(OC[C@H]1O[C@@H](OC(=O)CC[N](=O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)CC[N](=O)O)CC[N](=O)O

InChI 1/C15H21N3O15/c19-9(1-4-16(24)25)30-7-8-12(22)13(23)14(32-10(20)2-5-17(26)27)15(31-8)33-11(21)3-6-18(28)29/h8,12-15,22-23H,1-7H2

InChI_3D 1S/C15H24N3O15/c19-9(1-4-16(24)25)30-7-8-12(22)13(23)14(32-10(20)2-5-17(26)27)15(31-8)33-11(21)3-6-18(28)29/h8,12-15,22-23H,1-7H2,(H,24,25)(H,26,27)(H,28,29)/t8-,12-,13+,14-,15+/m1/s1

AuxInfo 1/0/N:11,9,10,15,13,14,12,7,3,1,2,5,4,6,8,18,16,17,24,22,23,30,29,21,27,19,25,20,26,33,28,31,32/E:(24,25)(26,27)(28,29)/CRV:16.5,17.5,18.5/rA:54cCCCCCCCCCCCCCCCN+N+N+O-O-O-OOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1;s2;s3;s7;s9;s10;s11;s13;s14;s15;s16;s17;s18;d1;d2;d3;d16;d17;d18;s7s8;s4;s5;s1s6;s2s8;s3s12;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s29;s30;/rC:3.2333,.0331,0;.5734,3.2096,0;-3.9149,.0795,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.2182,.2057,0;.9192,4.1479,0;-4.8994,-.0961,0;-2.5903,1.1954,0;5.2032,.3784,0;1.2649,5.0863,0;-5.8839,-.2717,0;6.1882,.5511,0;1.6106,6.0246,0;-6.8683,-.4473,0;6.8302,-.2155,0;.9708,6.7932,0;-7.2085,-1.3876,0;2.8903,-.9063,0;-.412,3.0398,0;-3.2707,-.6853,0;6.5311,1.4905,0;2.5961,6.1944,0;-7.5126,.3175,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-3.5748,1.0198,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;4.3046,-.2867,0;4.1319,.6982,0;.45,4.3208,0;1.3883,3.9751,0;-4.8116,-.5883,0;-4.9872,.3961,0;-2.5025,.7032,0;-2.6781,1.6877,0;5.2896,-.114,0;5.1169,.8709,0;.7957,5.2591,0;1.734,4.9134,0;-5.7961,-.7639,0;-5.9717,.2205,0;.9521,-1.8113,0;-1.1407,-1.5305,0;

Duplicates ChEBI6112_t0;ChEBI6112_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6112_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6112_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6112_t0.sdf

Formula	C₁₅H₂₁N₃O₁₅
MW	483.34
InChIKey	CNURKUNYCXCBEK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	33
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	18
HB_Donor	2
HB_Acceptor	11
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	18
Lipinski_Violations	1
XLogP3	0
XLogP	-6.49
logP	-1.3245
PSA	277.57
MR	98.9421
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-407.13951
PM7_Total_Energy_ev	-7106.05417
PM7_Electronic_Energy_ev	-55475.0929
PM7_Dipole_Debye	6.15576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.252
PM7_LUMO_Energy_ev	-0.746
PM7_COSMO_Area_square_ang	461.69
PM7_COSMO_Volue_cubic_ang	513.53
PM7_Electron_Affinity_ev	0.746
PM7_Ionization_Energy_ev	11.252
PM7_Energy_Gap_ev	10.506
PM7_Global_Hardness_ev	5.253
PM7_Global_Softness_ev	0.19036740909956215
PM7_Chemical_Potential_ev	-5.999
PM7_Electronigativity_ev	5.999
PM7_Back_Donation_Energy_ev	-1.31325
PM7_Electrophilicity_ev	3.425471254521226
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4-dihydroxy-5,6-bis(3-nitropropanoyloxy)tetrahydropyran-2-yl]methyl 3-nitropropanoate
SMILES	C(=O)(CC[N+](=O)[O-])OC1C(C(C(OC1OC(=O)CC[N+](=O)[O-])COC(=O)CC[N+](=O)[O-])O)O
Canonical_SMILES	O=C(OC[C@H]1O[C@@H](OC(=O)CC[N](=O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)CC[N](=O)O)CC[N](=O)O
InChI	1/C15H21N3O15/c19-9(1-4-16(24)25)30-7-8-12(22)13(23)14(32-10(20)2-5-17(26)27)15(31-8)33-11(21)3-6-18(28)29/h8,12-15,22-23H,1-7H2
InChI_3D	1S/C15H24N3O15/c19-9(1-4-16(24)25)30-7-8-12(22)13(23)14(32-10(20)2-5-17(26)27)15(31-8)33-11(21)3-6-18(28)29/h8,12-15,22-23H,1-7H2,(H,24,25)(H,26,27)(H,28,29)/t8-,12-,13+,14-,15+/m1/s1
AuxInfo	1/0/N:11,9,10,15,13,14,12,7,3,1,2,5,4,6,8,18,16,17,24,22,23,30,29,21,27,19,25,20,26,33,28,31,32/E:(24,25)(26,27)(28,29)/CRV:16.5,17.5,18.5/rA:54cCCCCCCCCCCCCCCCN+N+N+O-O-O-OOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1;s2;s3;s7;s9;s10;s11;s13;s14;s15;s16;s17;s18;d1;d2;d3;d16;d17;d18;s7s8;s4;s5;s1s6;s2s8;s3s12;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s29;s30;/rC:3.2333,.0331,0;.5734,3.2096,0;-3.9149,.0795,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.2182,.2057,0;.9192,4.1479,0;-4.8994,-.0961,0;-2.5903,1.1954,0;5.2032,.3784,0;1.2649,5.0863,0;-5.8839,-.2717,0;6.1882,.5511,0;1.6106,6.0246,0;-6.8683,-.4473,0;6.8302,-.2155,0;.9708,6.7932,0;-7.2085,-1.3876,0;2.8903,-.9063,0;-.412,3.0398,0;-3.2707,-.6853,0;6.5311,1.4905,0;2.5961,6.1944,0;-7.5126,.3175,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-3.5748,1.0198,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;4.3046,-.2867,0;4.1319,.6982,0;.45,4.3208,0;1.3883,3.9751,0;-4.8116,-.5883,0;-4.9872,.3961,0;-2.5025,.7032,0;-2.6781,1.6877,0;5.2896,-.114,0;5.1169,.8709,0;.7957,5.2591,0;1.734,4.9134,0;-5.7961,-.7639,0;-5.9717,.2205,0;.9521,-1.8113,0;-1.1407,-1.5305,0;
Duplicates	ChEBI6112_t0;ChEBI6112_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6112_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6112_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6112_t0.sdf