CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101531 (1621)

Formula C₁₇H₁₈N₂O₂

MW 282.34

InChIKey KOZUFGYAKNMNJG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.02058

PSA 53.33

MR 84.21

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.90043

PM7_Total_Energy_ev -3293.60777

PM7_Electronic_Energy_ev -24518.57376

PM7_Dipole_Debye 9.37087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.883

PM7_LUMO_Energy_ev -0.896

PM7_COSMO_Area_square_ang 306.15

PM7_COSMO_Volue_cubic_ang 346.71

PM7_Electron_Affinity_ev 0.896

PM7_Ionization_Energy_ev 8.883

PM7_Energy_Gap_ev 7.987

PM7_Global_Hardness_ev 3.9935

PM7_Global_Softness_ev 0.25040691123075

PM7_Chemical_Potential_ev -4.8895

PM7_Electronigativity_ev 4.8895

PM7_Back_Donation_Energy_ev -0.998375

PM7_Electrophilicity_ev 2.993265337423313

OPENEYE_Name 2,2-dimethyl-4-(2-oxo-1-piperidyl)chromene-7-carbonitrile

SMILES C(#N)c1ccc2c(c1)OC(C=C2N3C(=O)CCCC3)(C)C

Canonical_SMILES N#Cc1ccc2c(c1)OC(C=C2N1CCCCC1=O)(C)C

InChI 1/C17H18N2O2/c1-17(2)10-14(19-8-4-3-5-16(19)20)13-7-6-12(11-18)9-15(13)21-17/h6-7,9-10H,3-5,8H2,1-2H3

InChI_3D 1S/C17H18N2O2/c1-17(2)10-14(19-8-4-3-5-16(19)20)13-7-6-12(11-18)9-15(13)21-17/h6-7,9-10H,3-5,8H2,1-2H3

AuxInfo 1/0/N:16,17,12,13,11,2,3,14,4,8,1,5,6,9,7,10,15,18,19,20,21/E:(1,2)/rA:39nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s3;s4d6;;s6d8;;s10;s11;s12;s13;s8;s15;s15;t1;s9s10s14;d10;s7s15;s2;s3;s4;s8;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;/rC:3.4756,5.7572,0;2.604,4.2564,0;1.7346,3.761,0;1.7401,5.7726,0;2.6067,5.2621,0;.868,4.26,0;.8693,5.2669,0;-.8721,4.2624,0;0,3.7604,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8707,5.2694,0;-1.4691,6.9139,0;-2.5943,4.9668,0;4.3445,6.2522,0;0,2.0104,0;-1.735,2.0001,0;.0029,5.7745,0;3.0359,4.0046,0;1.7335,3.261,0;1.7417,6.2726,0;-1.3052,4.0124,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-.9992,7.0849,0;-1.6401,7.3838,0;-1.9389,6.7429,0;-2.6807,5.4593,0;-2.5079,4.4744,0;-3.0868,4.8804,0;

Duplicates CHEMBL101531

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101531.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101531.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101531.sdf

Formula	C₁₇H₁₈N₂O₂
MW	282.34
InChIKey	KOZUFGYAKNMNJG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.02058
PSA	53.33
MR	84.21
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.90043
PM7_Total_Energy_ev	-3293.60777
PM7_Electronic_Energy_ev	-24518.57376
PM7_Dipole_Debye	9.37087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.883
PM7_LUMO_Energy_ev	-0.896
PM7_COSMO_Area_square_ang	306.15
PM7_COSMO_Volue_cubic_ang	346.71
PM7_Electron_Affinity_ev	0.896
PM7_Ionization_Energy_ev	8.883
PM7_Energy_Gap_ev	7.987
PM7_Global_Hardness_ev	3.9935
PM7_Global_Softness_ev	0.25040691123075
PM7_Chemical_Potential_ev	-4.8895
PM7_Electronigativity_ev	4.8895
PM7_Back_Donation_Energy_ev	-0.998375
PM7_Electrophilicity_ev	2.993265337423313
OPENEYE_Name	2,2-dimethyl-4-(2-oxo-1-piperidyl)chromene-7-carbonitrile
SMILES	C(#N)c1ccc2c(c1)OC(C=C2N3C(=O)CCCC3)(C)C
Canonical_SMILES	N#Cc1ccc2c(c1)OC(C=C2N1CCCCC1=O)(C)C
InChI	1/C17H18N2O2/c1-17(2)10-14(19-8-4-3-5-16(19)20)13-7-6-12(11-18)9-15(13)21-17/h6-7,9-10H,3-5,8H2,1-2H3
InChI_3D	1S/C17H18N2O2/c1-17(2)10-14(19-8-4-3-5-16(19)20)13-7-6-12(11-18)9-15(13)21-17/h6-7,9-10H,3-5,8H2,1-2H3
AuxInfo	1/0/N:16,17,12,13,11,2,3,14,4,8,1,5,6,9,7,10,15,18,19,20,21/E:(1,2)/rA:39nCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s3;s4d6;;s6d8;;s10;s11;s12;s13;s8;s15;s15;t1;s9s10s14;d10;s7s15;s2;s3;s4;s8;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;/rC:3.4756,5.7572,0;2.604,4.2564,0;1.7346,3.761,0;1.7401,5.7726,0;2.6067,5.2621,0;.868,4.26,0;.8693,5.2669,0;-.8721,4.2624,0;0,3.7604,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8707,5.2694,0;-1.4691,6.9139,0;-2.5943,4.9668,0;4.3445,6.2522,0;0,2.0104,0;-1.735,2.0001,0;.0029,5.7745,0;3.0359,4.0046,0;1.7335,3.261,0;1.7417,6.2726,0;-1.3052,4.0124,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-.9992,7.0849,0;-1.6401,7.3838,0;-1.9389,6.7429,0;-2.6807,5.4593,0;-2.5079,4.4744,0;-3.0868,4.8804,0;
Duplicates	CHEMBL101531
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101531.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101531.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101531.sdf