CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181826 (97227)

Formula C₁₁H₁₃NO₅

MW 239.23

InChIKey PFTVGDRYNNORCU-VTORVXMGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.18

logP 0.8616

PSA 107.46

MR 58.8838

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.7103

PM7_Total_Energy_ev -3190.2597

PM7_Electronic_Energy_ev -18893.49959

PM7_Dipole_Debye 5.26778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.673

PM7_LUMO_Energy_ev -0.422

PM7_COSMO_Area_square_ang 259.45

PM7_COSMO_Volue_cubic_ang 279.06

PM7_Electron_Affinity_ev 0.422

PM7_Ionization_Energy_ev 9.673

PM7_Energy_Gap_ev 9.251

PM7_Global_Hardness_ev 4.6255

PM7_Global_Softness_ev 0.21619284401686303

PM7_Chemical_Potential_ev -5.0475

PM7_Electronigativity_ev 5.0475

PM7_Back_Donation_Energy_ev -1.156375

PM7_Electrophilicity_ev 2.7540002432169497

OPENEYE_Name 3-[5-acetyl-4-(carboxymethyl)-1~{H}-pyrrol-3-yl]propanoic acid

SMILES c1c(c(c([nH]1)C(=O)C)CC(=O)O)CCC(=O)O

Canonical_SMILES OC(=O)CCc1c[nH]c(c1CC(=O)O)C(=O)C

InChI 1/C11H13NO5/c1-6(13)11-8(4-10(16)17)7(5-12-11)2-3-9(14)15/h5,12H,2-4H2,1H3,(H,14,15)(H,16,17)/f/h14,16H

InChI_3D 1S/C11H13NO5/c1-6(13)11-8(4-10(16)17)7(5-12-11)2-3-9(14)15/h5,12H,2-4H2,1H3,(H,14,15)(H,16,17)

AuxInfo 1/1/N:8,10,11,9,1,5,2,3,7,6,4,12,13,15,17,14,16/E:(14,15)(16,17)/F:8,10,11,9,1,5,2,3,7,6,4,12,13,17,15,16,14/rA:30nCCCCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;;s5;s3s6;s2;s7s10;s1s4;d5;d6;d7;s6;s7;s1;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s16;s17;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;2.1751,-1.6195,0;-1.7665,-2.4247,0;2.4741,2.2373,0;1.5883,-.8097,0;-.5888,-.8082,0;-1.1777,-1.6165,0;.5008,1.5426,0;3.007,.5893,0;1.7673,-2.5325,0;-2.7609,-2.3189,0;3.1698,-1.5161,0;-1.361,-3.3388,0;-.7821,1.1061,0;1.9851,2.342,0;2.963,2.1327,0;2.5787,2.7263,0;1.9932,-.5163,0;1.1834,-1.1031,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.5818,-1.3221,0;-.7736,-1.9109,0;.5,2.0426,0;3.4632,-1.921,0;-1.6554,-3.7429,0;

Duplicates ChEBI181826

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181826.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181826.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181826.sdf

Formula	C₁₁H₁₃NO₅
MW	239.23
InChIKey	PFTVGDRYNNORCU-VTORVXMGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.18
logP	0.8616
PSA	107.46
MR	58.8838
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.7103
PM7_Total_Energy_ev	-3190.2597
PM7_Electronic_Energy_ev	-18893.49959
PM7_Dipole_Debye	5.26778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.673
PM7_LUMO_Energy_ev	-0.422
PM7_COSMO_Area_square_ang	259.45
PM7_COSMO_Volue_cubic_ang	279.06
PM7_Electron_Affinity_ev	0.422
PM7_Ionization_Energy_ev	9.673
PM7_Energy_Gap_ev	9.251
PM7_Global_Hardness_ev	4.6255
PM7_Global_Softness_ev	0.21619284401686303
PM7_Chemical_Potential_ev	-5.0475
PM7_Electronigativity_ev	5.0475
PM7_Back_Donation_Energy_ev	-1.156375
PM7_Electrophilicity_ev	2.7540002432169497
OPENEYE_Name	3-[5-acetyl-4-(carboxymethyl)-1~{H}-pyrrol-3-yl]propanoic acid
SMILES	c1c(c(c([nH]1)C(=O)C)CC(=O)O)CCC(=O)O
Canonical_SMILES	OC(=O)CCc1c[nH]c(c1CC(=O)O)C(=O)C
InChI	1/C11H13NO5/c1-6(13)11-8(4-10(16)17)7(5-12-11)2-3-9(14)15/h5,12H,2-4H2,1H3,(H,14,15)(H,16,17)/f/h14,16H
InChI_3D	1S/C11H13NO5/c1-6(13)11-8(4-10(16)17)7(5-12-11)2-3-9(14)15/h5,12H,2-4H2,1H3,(H,14,15)(H,16,17)
AuxInfo	1/1/N:8,10,11,9,1,5,2,3,7,6,4,12,13,15,17,14,16/E:(14,15)(16,17)/F:8,10,11,9,1,5,2,3,7,6,4,12,13,17,15,16,14/rA:30nCCCCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;;s5;s3s6;s2;s7s10;s1s4;d5;d6;d7;s6;s7;s1;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s16;s17;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;2.1751,-1.6195,0;-1.7665,-2.4247,0;2.4741,2.2373,0;1.5883,-.8097,0;-.5888,-.8082,0;-1.1777,-1.6165,0;.5008,1.5426,0;3.007,.5893,0;1.7673,-2.5325,0;-2.7609,-2.3189,0;3.1698,-1.5161,0;-1.361,-3.3388,0;-.7821,1.1061,0;1.9851,2.342,0;2.963,2.1327,0;2.5787,2.7263,0;1.9932,-.5163,0;1.1834,-1.1031,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.5818,-1.3221,0;-.7736,-1.9109,0;.5,2.0426,0;3.4632,-1.921,0;-1.6554,-3.7429,0;
Duplicates	ChEBI181826
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181826.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181826.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181826.sdf