CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7039_p0_t0 (3224)

Formula C₁₁H₁₉NO₆

MW 261.27

InChIKey VVTDHOIRNPCGTH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.15

logP -1.7356

PSA 119.25

MR 61.1749

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.66746

PM7_Total_Energy_ev -3565.01499

PM7_Electronic_Energy_ev -23732.56581

PM7_Dipole_Debye 8.70755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.1

PM7_LUMO_Energy_ev 0.249

PM7_COSMO_Area_square_ang 275.9

PM7_COSMO_Volue_cubic_ang 306.95

PM7_Electron_Affinity_ev -0.249

PM7_Ionization_Energy_ev 8.1

PM7_Energy_Gap_ev 8.349

PM7_Global_Hardness_ev 4.1745

PM7_Global_Softness_ev 0.23954964666427117

PM7_Chemical_Potential_ev -3.9255

PM7_Electronigativity_ev 3.9255

PM7_Back_Donation_Energy_ev -1.043625

PM7_Electrophilicity_ev 1.8456761588214157

OPENEYE_Name (5~{S})-5-hydroxy-3-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]-5-(hydroxymethyl)-2-methoxy-cyclohex-2-en-1-one

SMILES C1(=C(CC(CC1=O)(CO)O)NC(CO)CO)OC

Canonical_SMILES OCC(NC1=C(OC)C(=O)C[C@](C1)(O)CO)CO

InChI 1/C11H19NO6/c1-18-10-8(12-7(4-13)5-14)2-11(17,6-15)3-9(10)16/h7,12-15,17H,2-6H2,1H3

InChI_3D 1S/C11H19NO6/c1-18-10-8(12-7(4-13)5-14)2-11(17,6-15)3-9(10)16/h7,12-15,17H,2-6H2,1H3/t11-/m0/s1

AuxInfo 1/0/N:7,4,5,9,10,8,11,2,3,1,6,12,16,17,15,13,14,18/E:(4,5)(13,14)/rA:37cCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4s5;;s6;;;s9s10;s2s11;d3;s6;s8;s9;s10;s1s7;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,-1.5,0;-1.1275,3.3488,0;-2.7313,-1.0052,0;-1.7299,-2.0038,0;-1.7313,-1.0038,0;-1.7328,-.0038,0;1.7328,-.0038,0;1.1275,3.3488,0;-1.7718,4.1135,0;-3.7313,-1.0067,0;-1.7284,-3.0038,0;0,-1,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.5099,3.0266,0;-.7451,3.6709,0;-2.7306,-1.5052,0;-2.7321,-.5052,0;-1.2299,-2.003,0;-2.2299,-2.0045,0;-1.2313,-1.003,0;-2.1662,.2456,0;.9574,3.8189,0;-2.264,4.0257,0;-3.9807,-1.44,0;-2.1611,-3.2544,0;

Duplicates ChEBI7039_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7039_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7039_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7039_p0_t0.sdf

Formula	C₁₁H₁₉NO₆
MW	261.27
InChIKey	VVTDHOIRNPCGTH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.15
logP	-1.7356
PSA	119.25
MR	61.1749
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.66746
PM7_Total_Energy_ev	-3565.01499
PM7_Electronic_Energy_ev	-23732.56581
PM7_Dipole_Debye	8.70755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.1
PM7_LUMO_Energy_ev	0.249
PM7_COSMO_Area_square_ang	275.9
PM7_COSMO_Volue_cubic_ang	306.95
PM7_Electron_Affinity_ev	-0.249
PM7_Ionization_Energy_ev	8.1
PM7_Energy_Gap_ev	8.349
PM7_Global_Hardness_ev	4.1745
PM7_Global_Softness_ev	0.23954964666427117
PM7_Chemical_Potential_ev	-3.9255
PM7_Electronigativity_ev	3.9255
PM7_Back_Donation_Energy_ev	-1.043625
PM7_Electrophilicity_ev	1.8456761588214157
OPENEYE_Name	(5~{S})-5-hydroxy-3-[[2-hydroxy-1-(hydroxymethyl)ethyl]amino]-5-(hydroxymethyl)-2-methoxy-cyclohex-2-en-1-one
SMILES	C1(=C(CC(CC1=O)(CO)O)NC(CO)CO)OC
Canonical_SMILES	OCC(NC1=C(OC)C(=O)C[C@](C1)(O)CO)CO
InChI	1/C11H19NO6/c1-18-10-8(12-7(4-13)5-14)2-11(17,6-15)3-9(10)16/h7,12-15,17H,2-6H2,1H3
InChI_3D	1S/C11H19NO6/c1-18-10-8(12-7(4-13)5-14)2-11(17,6-15)3-9(10)16/h7,12-15,17H,2-6H2,1H3/t11-/m0/s1
AuxInfo	1/0/N:7,4,5,9,10,8,11,2,3,1,6,12,16,17,15,13,14,18/E:(4,5)(13,14)/rA:37cCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4s5;;s6;;;s9s10;s2s11;d3;s6;s8;s9;s10;s1s7;s4;s4;s5;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,-1.5,0;-1.1275,3.3488,0;-2.7313,-1.0052,0;-1.7299,-2.0038,0;-1.7313,-1.0038,0;-1.7328,-.0038,0;1.7328,-.0038,0;1.1275,3.3488,0;-1.7718,4.1135,0;-3.7313,-1.0067,0;-1.7284,-3.0038,0;0,-1,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.5099,3.0266,0;-.7451,3.6709,0;-2.7306,-1.5052,0;-2.7321,-.5052,0;-1.2299,-2.003,0;-2.2299,-2.0045,0;-1.2313,-1.003,0;-2.1662,.2456,0;.9574,3.8189,0;-2.264,4.0257,0;-3.9807,-1.44,0;-2.1611,-3.2544,0;
Duplicates	ChEBI7039_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7039_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7039_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7039_p0_t0.sdf