CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30984_t0 (9028)

Formula C₈H₁₅NO₅

MW 205.21

InChIKey QHIGNXGXYIRVBL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.62

logP 0.4212

PSA 96.19

MR 49.5793

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.8141

PM7_Total_Energy_ev -2844.60851

PM7_Electronic_Energy_ev -16864.25486

PM7_Dipole_Debye 7.04281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.352

PM7_LUMO_Energy_ev -0.22

PM7_COSMO_Area_square_ang 221.72

PM7_COSMO_Volue_cubic_ang 250.83

PM7_Electron_Affinity_ev 0.22

PM7_Ionization_Energy_ev 10.352

PM7_Energy_Gap_ev 10.132

PM7_Global_Hardness_ev 5.066

PM7_Global_Softness_ev 0.1973943939992104

PM7_Chemical_Potential_ev -5.286

PM7_Electronigativity_ev 5.286

PM7_Back_Donation_Energy_ev -1.2665

PM7_Electrophilicity_ev 2.757776944334781

OPENEYE_Name (3~{S},4~{R},5~{S})-5-hydroxy-4-methoxy-3-methyl-3-nitro-hexanal

SMILES C(=O)CC(C)(C(C(C)O)OC)[N+](=O)[O-]

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

InChI 1/C8H15NO5/c1-6(11)7(14-3)8(2,4-5-10)9(12)13/h5-7,11H,4H2,1-3H3

InChI_3D 1S/C8H16NO5/c1-6(11)7(14-3)8(2,4-5-10)9(12)13/h5-7,11H,4H2,1-3H3,(H,12,13)/t6-,7-,8-/m0/s1

AuxInfo 1/0/N:2,3,4,5,1,6,7,8,9,11,13,10,12,14/E:(12,13)/CRV:9.5/rA:29cCCCCCCCCN+O-OOOOHHHHHHHHHHHHHHH/rB:;;;s1;s2;s6;s3s5s7;s8;s9;d1;d9;s6;s4s7;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s13;/rC:;-2.5,-4.3301,0;-1.866,-1.2321,0;-3.2321,-1.5981,0;-.5,-.866,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.134,-2.2321,0;.7321,-1.7321,0;1,0,0;-.134,-3.2321,0;-2.866,-2.9641,0;-2.366,-2.0981,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-3.4821,-2.0311,0;-2.9821,-1.1651,0;-3.6651,-1.3481,0;-.067,-1.116,0;-.933,-.616,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-3.299,-3.2141,0;

Duplicates ChEBI30984_t0;ChEBI30984_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30984_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30984_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30984_t0.sdf

Formula	C₈H₁₅NO₅
MW	205.21
InChIKey	QHIGNXGXYIRVBL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.62
logP	0.4212
PSA	96.19
MR	49.5793
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.8141
PM7_Total_Energy_ev	-2844.60851
PM7_Electronic_Energy_ev	-16864.25486
PM7_Dipole_Debye	7.04281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.352
PM7_LUMO_Energy_ev	-0.22
PM7_COSMO_Area_square_ang	221.72
PM7_COSMO_Volue_cubic_ang	250.83
PM7_Electron_Affinity_ev	0.22
PM7_Ionization_Energy_ev	10.352
PM7_Energy_Gap_ev	10.132
PM7_Global_Hardness_ev	5.066
PM7_Global_Softness_ev	0.1973943939992104
PM7_Chemical_Potential_ev	-5.286
PM7_Electronigativity_ev	5.286
PM7_Back_Donation_Energy_ev	-1.2665
PM7_Electrophilicity_ev	2.757776944334781
OPENEYE_Name	(3~{S},4~{R},5~{S})-5-hydroxy-4-methoxy-3-methyl-3-nitro-hexanal
SMILES	C(=O)CC(C)(C(C(C)O)OC)[N+](=O)[O-]
Canonical_SMILES	O=CC[C@@]([C@H]([C@@H](O)C)OC)([N](=O)O)C
InChI	1/C8H15NO5/c1-6(11)7(14-3)8(2,4-5-10)9(12)13/h5-7,11H,4H2,1-3H3
InChI_3D	1S/C8H16NO5/c1-6(11)7(14-3)8(2,4-5-10)9(12)13/h5-7,11H,4H2,1-3H3,(H,12,13)/t6-,7-,8-/m0/s1
AuxInfo	1/0/N:2,3,4,5,1,6,7,8,9,11,13,10,12,14/E:(12,13)/CRV:9.5/rA:29cCCCCCCCCN+O-OOOOHHHHHHHHHHHHHHH/rB:;;;s1;s2;s6;s3s5s7;s8;s9;d1;d9;s6;s4s7;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s7;s13;/rC:;-2.5,-4.3301,0;-1.866,-1.2321,0;-3.2321,-1.5981,0;-.5,-.866,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.134,-2.2321,0;.7321,-1.7321,0;1,0,0;-.134,-3.2321,0;-2.866,-2.9641,0;-2.366,-2.0981,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-3.4821,-2.0311,0;-2.9821,-1.1651,0;-3.6651,-1.3481,0;-.067,-1.116,0;-.933,-.616,0;-1.567,-3.7141,0;-1.067,-2.8481,0;-3.299,-3.2141,0;
Duplicates	ChEBI30984_t0;ChEBI30984_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30984_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30984_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30984_t0.sdf