CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9440_s0_t1 (4299)

Formula C₁₀H₁₅NO₃

MW 197.23

InChIKey BBSRHOHIYMGKJH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 2.142

PSA 73.32

MR 54.4202

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.01462

PM7_Total_Energy_ev -2502.84198

PM7_Electronic_Energy_ev -14891.68471

PM7_Dipole_Debye 7.26158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.62

PM7_LUMO_Energy_ev 0.424

PM7_COSMO_Area_square_ang 230.01

PM7_COSMO_Volue_cubic_ang 247.41

PM7_Electron_Affinity_ev -0.424

PM7_Ionization_Energy_ev 8.62

PM7_Energy_Gap_ev 9.044

PM7_Global_Hardness_ev 4.522

PM7_Global_Softness_ev 0.22114108801415303

PM7_Chemical_Potential_ev -4.098

PM7_Electronigativity_ev 4.098

PM7_Back_Donation_Energy_ev -1.1305

PM7_Electrophilicity_ev 1.8568779301194163

OPENEYE_Name 1-[2,4-dihydroxy-5-[(1~{R})-1-methylpropyl]-1~{H}-pyrrol-3-yl]ethanone

SMILES c1(c(c([nH]c1C(C)CC)O)C(=O)C)O

Canonical_SMILES CC[C@H](c1[nH]c(c(c1O)C(=O)C)O)C

InChI 1/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,11,13-14H,4H2,1-3H3

InChI_3D 1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,11,13-14H,4H2,1-3H3/t5-/m1/s1

AuxInfo 1/0/N:7,8,6,9,10,3,4,5,1,2,11,14,12,13/rA:29cCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;;s1d2s3;d1;s3;;;s7;s5s8s9;s2s5;s1;s2;d3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;s13;/rC:;1.3133,.9518,0;1.5883,-.8097,0;1.0015,0,0;-.3065,.9518,0;1.1805,-1.7228,0;-.6404,3.1628,0;-1.5663,.3092,0;-.9491,2.2116,0;-1.2577,1.2604,0;.5008,1.5426,0;-.5888,-.8082,0;2.2648,1.2595,0;2.583,-.7064,0;.7239,-1.5189,0;1.637,-1.9267,0;.9766,-2.1793,0;-.1648,3.0085,0;-1.116,3.3171,0;-.4861,3.6384,0;-1.0907,.1549,0;-1.7206,-.1663,0;-2.0419,.4636,0;-1.4246,2.3659,0;-.4735,2.0573,0;-1.7333,1.4147,0;.5,2.0426,0;-.3861,-1.2653,0;2.3694,1.7484,0;

Duplicates ChEBI9440_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9440_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9440_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9440_s0_t1.sdf

Formula	C₁₀H₁₅NO₃
MW	197.23
InChIKey	BBSRHOHIYMGKJH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	2.142
PSA	73.32
MR	54.4202
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.01462
PM7_Total_Energy_ev	-2502.84198
PM7_Electronic_Energy_ev	-14891.68471
PM7_Dipole_Debye	7.26158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.62
PM7_LUMO_Energy_ev	0.424
PM7_COSMO_Area_square_ang	230.01
PM7_COSMO_Volue_cubic_ang	247.41
PM7_Electron_Affinity_ev	-0.424
PM7_Ionization_Energy_ev	8.62
PM7_Energy_Gap_ev	9.044
PM7_Global_Hardness_ev	4.522
PM7_Global_Softness_ev	0.22114108801415303
PM7_Chemical_Potential_ev	-4.098
PM7_Electronigativity_ev	4.098
PM7_Back_Donation_Energy_ev	-1.1305
PM7_Electrophilicity_ev	1.8568779301194163
OPENEYE_Name	1-[2,4-dihydroxy-5-[(1~{R})-1-methylpropyl]-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1(c(c([nH]c1C(C)CC)O)C(=O)C)O
Canonical_SMILES	CC[C@H](c1[nH]c(c(c1O)C(=O)C)O)C
InChI	1/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,11,13-14H,4H2,1-3H3
InChI_3D	1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,11,13-14H,4H2,1-3H3/t5-/m1/s1
AuxInfo	1/0/N:7,8,6,9,10,3,4,5,1,2,11,14,12,13/rA:29cCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;;s1d2s3;d1;s3;;;s7;s5s8s9;s2s5;s1;s2;d3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s11;s12;s13;/rC:;1.3133,.9518,0;1.5883,-.8097,0;1.0015,0,0;-.3065,.9518,0;1.1805,-1.7228,0;-.6404,3.1628,0;-1.5663,.3092,0;-.9491,2.2116,0;-1.2577,1.2604,0;.5008,1.5426,0;-.5888,-.8082,0;2.2648,1.2595,0;2.583,-.7064,0;.7239,-1.5189,0;1.637,-1.9267,0;.9766,-2.1793,0;-.1648,3.0085,0;-1.116,3.3171,0;-.4861,3.6384,0;-1.0907,.1549,0;-1.7206,-.1663,0;-2.0419,.4636,0;-1.4246,2.3659,0;-.4735,2.0573,0;-1.7333,1.4147,0;.5,2.0426,0;-.3861,-1.2653,0;2.3694,1.7484,0;
Duplicates	ChEBI9440_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9440_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9440_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9440_s0_t1.sdf