CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188083 (102448)

Formula C₁₇H₁₉ClN₂O₄

MW 350.8

InChIKey FXDFCQKNBUKFLH-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.1798

PSA 75.71

MR 96.1107

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.97271

PM7_Total_Energy_ev -4166.01063

PM7_Electronic_Energy_ev -33118.05117

PM7_Dipole_Debye 3.28577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.099

PM7_LUMO_Energy_ev -0.667

PM7_COSMO_Area_square_ang 327.15

PM7_COSMO_Volue_cubic_ang 407.99

PM7_Electron_Affinity_ev 0.667

PM7_Ionization_Energy_ev 9.099

PM7_Energy_Gap_ev 8.432

PM7_Global_Hardness_ev 4.216

PM7_Global_Softness_ev 0.23719165085388993

PM7_Chemical_Potential_ev -4.883

PM7_Electronigativity_ev 4.883

PM7_Back_Donation_Energy_ev -1.054

PM7_Electrophilicity_ev 2.8277619781783683

OPENEYE_Name ~{tert}-butyl 2-[(3~{S})-5-chloro-2,2'-dioxo-spiro[indoline-3,3'-pyrrolidine]-1-yl]acetate

SMILES c1cc(cc2c1N(C(=O)C23C(=O)NCC3)CC(=O)OC(C)(C)C)Cl

Canonical_SMILES O=C(OC(C)(C)C)CN1c2ccc(cc2[C@@]2(C1=O)CCNC2=O)Cl

InChI 1/C17H19ClN2O4/c1-16(2,3)24-13(21)9-20-12-5-4-10(18)8-11(12)17(15(20)23)6-7-19-14(17)22/h4-5,8H,6-7,9H2,1-3H3,(H,19,22)/f/h19H

InChI_3D 1S/C17H19ClN2O4/c1-16(2,3)24-13(21)9-20-12-5-4-10(18)8-11(12)17(15(20)23)6-7-19-14(17)22/h4-5,8H,6-7,9H2,1-3H3,(H,19,22)/t17-/m0/s1

AuxInfo 1/1/N:13,14,15,2,1,10,11,3,16,6,4,5,9,7,8,17,12,24,18,19,22,20,21,23/E:(1,2,3)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;s10;s4s7s8s10;;;;s9;s13s14s15;s7s11;s5s8s16;d7;d8;d9;s9s17;s6;s1;s2;s3;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;/rC:;-.5,.866,0;1,1.7321,0;1.5,.866,0;1,0,0;0,1.7321,0;2.3736,1.6526,0;2.5827,-.3364,0;1.2533,-2.6994,0;3.4563,.4502,0;3.9563,1.3162,0;2.4781,.6581,0;1.5806,-5.3249,0;.8104,-4.1388,0;2.7667,-4.5546,0;1.4612,-1.7213,0;1.7885,-4.3467,0;3.2872,2.0594,0;1.6691,-.7431,0;1.5076,2.1526,0;3.4487,-.8364,0;.3022,-3.0085,0;1.9964,-3.3686,0;-.5,2.5981,0;-.25,-.433,0;-1,.866,0;1.25,2.1651,0;3.9131,.2468,0;3.3018,-.0253,0;4.2909,1.6878,0;4.3608,1.0223,0;2.0697,-5.4288,0;1.0915,-5.2209,0;1.4767,-5.8139,0;.7064,-4.6279,0;.9143,-3.6497,0;.3213,-4.0349,0;2.8706,-4.0656,0;2.6627,-5.0437,0;3.2558,-4.6586,0;.9721,-1.6173,0;1.9503,-1.8252,0;3.3911,2.5484,0;

Duplicates ChEBI188083

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188083.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188083.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188083.sdf

Formula	C₁₇H₁₉ClN₂O₄
MW	350.8
InChIKey	FXDFCQKNBUKFLH-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.1798
PSA	75.71
MR	96.1107
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.97271
PM7_Total_Energy_ev	-4166.01063
PM7_Electronic_Energy_ev	-33118.05117
PM7_Dipole_Debye	3.28577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.099
PM7_LUMO_Energy_ev	-0.667
PM7_COSMO_Area_square_ang	327.15
PM7_COSMO_Volue_cubic_ang	407.99
PM7_Electron_Affinity_ev	0.667
PM7_Ionization_Energy_ev	9.099
PM7_Energy_Gap_ev	8.432
PM7_Global_Hardness_ev	4.216
PM7_Global_Softness_ev	0.23719165085388993
PM7_Chemical_Potential_ev	-4.883
PM7_Electronigativity_ev	4.883
PM7_Back_Donation_Energy_ev	-1.054
PM7_Electrophilicity_ev	2.8277619781783683
OPENEYE_Name	~{tert}-butyl 2-[(3~{S})-5-chloro-2,2'-dioxo-spiro[indoline-3,3'-pyrrolidine]-1-yl]acetate
SMILES	c1cc(cc2c1N(C(=O)C23C(=O)NCC3)CC(=O)OC(C)(C)C)Cl
Canonical_SMILES	O=C(OC(C)(C)C)CN1c2ccc(cc2[C@@]2(C1=O)CCNC2=O)Cl
InChI	1/C17H19ClN2O4/c1-16(2,3)24-13(21)9-20-12-5-4-10(18)8-11(12)17(15(20)23)6-7-19-14(17)22/h4-5,8H,6-7,9H2,1-3H3,(H,19,22)/f/h19H
InChI_3D	1S/C17H19ClN2O4/c1-16(2,3)24-13(21)9-20-12-5-4-10(18)8-11(12)17(15(20)23)6-7-19-14(17)22/h4-5,8H,6-7,9H2,1-3H3,(H,19,22)/t17-/m0/s1
AuxInfo	1/1/N:13,14,15,2,1,10,11,3,16,6,4,5,9,7,8,17,12,24,18,19,22,20,21,23/E:(1,2,3)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;s10;s4s7s8s10;;;;s9;s13s14s15;s7s11;s5s8s16;d7;d8;d9;s9s17;s6;s1;s2;s3;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;/rC:;-.5,.866,0;1,1.7321,0;1.5,.866,0;1,0,0;0,1.7321,0;2.3736,1.6526,0;2.5827,-.3364,0;1.2533,-2.6994,0;3.4563,.4502,0;3.9563,1.3162,0;2.4781,.6581,0;1.5806,-5.3249,0;.8104,-4.1388,0;2.7667,-4.5546,0;1.4612,-1.7213,0;1.7885,-4.3467,0;3.2872,2.0594,0;1.6691,-.7431,0;1.5076,2.1526,0;3.4487,-.8364,0;.3022,-3.0085,0;1.9964,-3.3686,0;-.5,2.5981,0;-.25,-.433,0;-1,.866,0;1.25,2.1651,0;3.9131,.2468,0;3.3018,-.0253,0;4.2909,1.6878,0;4.3608,1.0223,0;2.0697,-5.4288,0;1.0915,-5.2209,0;1.4767,-5.8139,0;.7064,-4.6279,0;.9143,-3.6497,0;.3213,-4.0349,0;2.8706,-4.0656,0;2.6627,-5.0437,0;3.2558,-4.6586,0;.9721,-1.6173,0;1.9503,-1.8252,0;3.3911,2.5484,0;
Duplicates	ChEBI188083
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188083.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188083.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188083.sdf