CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195433 (108515)

Formula C₁₅H₁₉NO₅

MW 293.32

InChIKey KRLRNENWNQPSPG-XQMQJMAZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 2.7442

PSA 84.86

MR 76.3205

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.18033

PM7_Total_Energy_ev -3762.40507

PM7_Electronic_Energy_ev -27390.94715

PM7_Dipole_Debye 2.804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -0.045

PM7_COSMO_Area_square_ang 297.06

PM7_COSMO_Volue_cubic_ang 359.09

PM7_Electron_Affinity_ev 0.045

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 8.876

PM7_Global_Hardness_ev 4.438

PM7_Global_Softness_ev 0.22532672374943669

PM7_Chemical_Potential_ev -4.483

PM7_Electronigativity_ev 4.483

PM7_Back_Donation_Energy_ev -1.1095

PM7_Electrophilicity_ev 2.2642281433077964

OPENEYE_Name 4-[(2,2-dimethyl-3~{H}-benzofuran-7-yl)oxycarbonylamino]butanoic acid

SMILES c1cc2c(c(c1)OC(=O)NCCCC(=O)O)OC(C2)(C)C

Canonical_SMILES O=C(Oc1cccc2c1OC(C2)(C)C)NCCCC(=O)O

InChI 1/C15H19NO5/c1-15(2)9-10-5-3-6-11(13(10)21-15)20-14(19)16-8-4-7-12(17)18/h3,5-6H,4,7-9H2,1-2H3,(H,16,19)(H,17,18)/f/h16-17H

InChI_3D 1S/C15H19NO5/c1-15(2)9-10-5-3-6-11(13(10)21-15)20-14(19)16-8-4-7-12(17)18/h3,5-6H,4,7-9H2,1-2H3,(H,16,19)(H,17,18)

AuxInfo 1/1/N:11,12,1,14,2,3,13,15,9,4,6,7,5,8,10,16,17,20,18,21,19/E:(1,2)(17,18)/F:11,12,1,14,2,3,13,15,9,4,6,7,5,8,10,16,20,17,18,21,19/E:(1,2)/rA:40nCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s4;s9;s10;s10;s7;s13;s14;s8s15;d7;d8;s5s10;s7;s6s8;s1;s2;s3;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s20;/rC:;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;-3.4621,6.0138,0;.002,3.0138,0;2.6938,-.3125,0;3.2858,.5023,0;4.0289,1.1715,0;4.5863,-.6686,0;-2.5961,5.5138,0;-1.7301,5.0138,0;-.8641,4.5138,0;.002,4.0138,0;-3.4621,7.0138,0;-.8641,2.5138,0;2.6938,1.3169,0;-4.3282,5.5138,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6943,1.543,0;4.3635,.7999,0;4.4004,1.5061,0;4.9209,-.297,0;4.2518,-1.0402,0;4.9579,-1.0032,0;-2.3461,5.9468,0;-2.8461,5.0808,0;-1.4801,5.4468,0;-1.9801,4.5808,0;-.6141,4.9468,0;-1.1141,4.0808,0;.435,4.2638,0;-4.7612,5.7638,0;

Duplicates ChEBI195433

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195433.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195433.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195433.sdf

Formula	C₁₅H₁₉NO₅
MW	293.32
InChIKey	KRLRNENWNQPSPG-XQMQJMAZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	2.7442
PSA	84.86
MR	76.3205
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.18033
PM7_Total_Energy_ev	-3762.40507
PM7_Electronic_Energy_ev	-27390.94715
PM7_Dipole_Debye	2.804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-0.045
PM7_COSMO_Area_square_ang	297.06
PM7_COSMO_Volue_cubic_ang	359.09
PM7_Electron_Affinity_ev	0.045
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	8.876
PM7_Global_Hardness_ev	4.438
PM7_Global_Softness_ev	0.22532672374943669
PM7_Chemical_Potential_ev	-4.483
PM7_Electronigativity_ev	4.483
PM7_Back_Donation_Energy_ev	-1.1095
PM7_Electrophilicity_ev	2.2642281433077964
OPENEYE_Name	4-[(2,2-dimethyl-3~{H}-benzofuran-7-yl)oxycarbonylamino]butanoic acid
SMILES	c1cc2c(c(c1)OC(=O)NCCCC(=O)O)OC(C2)(C)C
Canonical_SMILES	O=C(Oc1cccc2c1OC(C2)(C)C)NCCCC(=O)O
InChI	1/C15H19NO5/c1-15(2)9-10-5-3-6-11(13(10)21-15)20-14(19)16-8-4-7-12(17)18/h3,5-6H,4,7-9H2,1-2H3,(H,16,19)(H,17,18)/f/h16-17H
InChI_3D	1S/C15H19NO5/c1-15(2)9-10-5-3-6-11(13(10)21-15)20-14(19)16-8-4-7-12(17)18/h3,5-6H,4,7-9H2,1-2H3,(H,16,19)(H,17,18)
AuxInfo	1/1/N:11,12,1,14,2,3,13,15,9,4,6,7,5,8,10,16,17,20,18,21,19/E:(1,2)(17,18)/F:11,12,1,14,2,3,13,15,9,4,6,7,5,8,10,16,20,17,18,21,19/E:(1,2)/rA:40nCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s4;s9;s10;s10;s7;s13;s14;s8s15;d7;d8;s5s10;s7;s6s8;s1;s2;s3;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s20;/rC:;.868,-.4978,0;0,1.0058,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;-3.4621,6.0138,0;.002,3.0138,0;2.6938,-.3125,0;3.2858,.5023,0;4.0289,1.1715,0;4.5863,-.6686,0;-2.5961,5.5138,0;-1.7301,5.0138,0;-.8641,4.5138,0;.002,4.0138,0;-3.4621,7.0138,0;-.8641,2.5138,0;2.6938,1.3169,0;-4.3282,5.5138,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6943,1.543,0;4.3635,.7999,0;4.4004,1.5061,0;4.9209,-.297,0;4.2518,-1.0402,0;4.9579,-1.0032,0;-2.3461,5.9468,0;-2.8461,5.0808,0;-1.4801,5.4468,0;-1.9801,4.5808,0;-.6141,4.9468,0;-1.1141,4.0808,0;.435,4.2638,0;-4.7612,5.7638,0;
Duplicates	ChEBI195433
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195433.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195433.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195433.sdf