CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5320_s0_p7_t0 (2246)

Formula C₁₀H₁₂NO₃

MW 194.21

InChIKey GLNRAZLQBMAROT-JDGIELFINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.53

logP 0.8474

PSA 59.98

MR 54.1724

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.02682

PM7_Total_Energy_ev -2454.19549

PM7_Electronic_Energy_ev -14339.90241

PM7_Dipole_Debye 6.21603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.178

PM7_LUMO_Energy_ev -5.912

PM7_COSMO_Area_square_ang 208.84

PM7_COSMO_Volue_cubic_ang 225.11

PM7_Electron_Affinity_ev 5.912

PM7_Ionization_Energy_ev 14.178

PM7_Energy_Gap_ev 8.266

PM7_Global_Hardness_ev 4.133

PM7_Global_Softness_ev 0.24195499637067505

PM7_Chemical_Potential_ev -10.045

PM7_Electronigativity_ev 10.045

PM7_Back_Donation_Energy_ev -1.03325

PM7_Electrophilicity_ev 12.206874546334381

OPENEYE_Name (6~{R})-6-methyl-1-oxo-3,4,6,7-tetrahydropyrano[3,4-c]pyridin-7-ium-5-carbaldehyde

SMILES C1=C2C(=C(C([NH2+]1)C)C=O)CCOC2=O

Canonical_SMILES O=CC1=C2CCOC(=O)C2=C[NH2+][C@@H]1C

InChI 1/C10H11NO3/c1-6-9(5-12)7-2-3-14-10(13)8(7)4-11-6/h4-6,11H,2-3H2,1H3/p+1/fC10H12NO3/h11H/q+1

InChI_3D 1S/C10H11NO3/c1-6-9(5-12)7-2-3-14-10(13)8(7)4-11-6/h4-6,11H,2-3H2,1H3/p+1/t6-/m1/s1

AuxInfo 1/1/N:10,7,8,1,6,9,3,2,4,5,11,13,12,14/F:m/rA:26cCCCCCCCCCCN+OOOHHHHHHHHHHHH/rB:d1;s2;d3;s2;s4;s3;s7;s4;s9;s1s9;d5;d6;s5s8;s1;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;/rC:0,2.0112,0;.8679,1.5033,0;.8692,.4977,0;;1.7333,2.01,0;-.0006,-1.75,0;1.7359,-.0012,0;2.6069,.5,0;-.8679,.4977,0;-1.4632,-1.1479,0;-.8679,1.5033,0;1.7306,3.01,0;-.8668,-2.2497,0;2.6056,1.5056,0;0,2.5112,0;.4324,-2.0001,0;2.0571,-.3844,0;1.4147,-.3843,0;3.0993,.587,0;2.7777,.0301,0;-1.3604,.584,0;-.993,-1.318,0;-1.9334,-.9778,0;-1.6333,-1.6181,0;-1.3601,1.4155,0;-1.0407,1.9725,0;

Duplicates ChEBI5320_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5320_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5320_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5320_s0_p7_t0.sdf

Formula	C₁₀H₁₂NO₃
MW	194.21
InChIKey	GLNRAZLQBMAROT-JDGIELFINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.53
logP	0.8474
PSA	59.98
MR	54.1724
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.02682
PM7_Total_Energy_ev	-2454.19549
PM7_Electronic_Energy_ev	-14339.90241
PM7_Dipole_Debye	6.21603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.178
PM7_LUMO_Energy_ev	-5.912
PM7_COSMO_Area_square_ang	208.84
PM7_COSMO_Volue_cubic_ang	225.11
PM7_Electron_Affinity_ev	5.912
PM7_Ionization_Energy_ev	14.178
PM7_Energy_Gap_ev	8.266
PM7_Global_Hardness_ev	4.133
PM7_Global_Softness_ev	0.24195499637067505
PM7_Chemical_Potential_ev	-10.045
PM7_Electronigativity_ev	10.045
PM7_Back_Donation_Energy_ev	-1.03325
PM7_Electrophilicity_ev	12.206874546334381
OPENEYE_Name	(6~{R})-6-methyl-1-oxo-3,4,6,7-tetrahydropyrano[3,4-c]pyridin-7-ium-5-carbaldehyde
SMILES	C1=C2C(=C(C([NH2+]1)C)C=O)CCOC2=O
Canonical_SMILES	O=CC1=C2CCOC(=O)C2=C[NH2+][C@@H]1C
InChI	1/C10H11NO3/c1-6-9(5-12)7-2-3-14-10(13)8(7)4-11-6/h4-6,11H,2-3H2,1H3/p+1/fC10H12NO3/h11H/q+1
InChI_3D	1S/C10H11NO3/c1-6-9(5-12)7-2-3-14-10(13)8(7)4-11-6/h4-6,11H,2-3H2,1H3/p+1/t6-/m1/s1
AuxInfo	1/1/N:10,7,8,1,6,9,3,2,4,5,11,13,12,14/F:m/rA:26cCCCCCCCCCCN+OOOHHHHHHHHHHHH/rB:d1;s2;d3;s2;s4;s3;s7;s4;s9;s1s9;d5;d6;s5s8;s1;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;/rC:0,2.0112,0;.8679,1.5033,0;.8692,.4977,0;;1.7333,2.01,0;-.0006,-1.75,0;1.7359,-.0012,0;2.6069,.5,0;-.8679,.4977,0;-1.4632,-1.1479,0;-.8679,1.5033,0;1.7306,3.01,0;-.8668,-2.2497,0;2.6056,1.5056,0;0,2.5112,0;.4324,-2.0001,0;2.0571,-.3844,0;1.4147,-.3843,0;3.0993,.587,0;2.7777,.0301,0;-1.3604,.584,0;-.993,-1.318,0;-1.9334,-.9778,0;-1.6333,-1.6181,0;-1.3601,1.4155,0;-1.0407,1.9725,0;
Duplicates	ChEBI5320_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5320_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5320_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5320_s0_p7_t0.sdf