CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106390 (6725)

Formula C₂₁H₂₂N₂O₃

MW 350.42

InChIKey ZDJQAUQYHGAKAM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.15568

PSA 75.25

MR 98.3168

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.8998

PM7_Total_Energy_ev -4134.05042

PM7_Electronic_Energy_ev -35613.01723

PM7_Dipole_Debye 7.09726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.061

PM7_LUMO_Energy_ev -0.782

PM7_COSMO_Area_square_ang 343.72

PM7_COSMO_Volue_cubic_ang 422.61

PM7_Electron_Affinity_ev 0.782

PM7_Ionization_Energy_ev 9.061

PM7_Energy_Gap_ev 8.279

PM7_Global_Hardness_ev 4.1395

PM7_Global_Softness_ev 0.24157506945283247

PM7_Chemical_Potential_ev -4.9215

PM7_Electronigativity_ev 4.9215

PM7_Back_Donation_Energy_ev -1.034875

PM7_Electrophilicity_ev 2.9256144763860368

OPENEYE_Name (3~{S},4~{R})-3-hydroxy-3-methyl-4-(2-oxo-1-pyridyl)spiro[chromane-2,1'-cyclohexane]-6-carbonitrile

SMILES C(#N)c1ccc2c(c1)C(C(C3(O2)CCCCC3)(C)O)n4ccccc4=O

Canonical_SMILES N#Cc1ccc2c(c1)[C@@H](n1ccccc1=O)[C@](C1(O2)CCCCC1)(C)O

InChI 1/C21H22N2O3/c1-20(25)19(23-12-6-3-7-18(23)24)16-13-15(14-22)8-9-17(16)26-21(20)10-4-2-5-11-21/h3,6-9,12-13,19,25H,2,4-5,10-11H2,1H3

InChI_3D 1S/C21H22N2O3/c1-20(25)19(23-12-6-3-7-18(23)24)16-13-15(14-22)8-9-17(16)26-21(20)10-4-2-5-11-21/h3,6-9,12-13,19,25H,2,4-5,10-11H2,1H3/t19-,20+/m1/s1

AuxInfo 1/0/N:21,13,8,14,15,10,9,2,3,16,17,11,4,1,5,6,7,12,18,20,19,22,23,24,26,25/E:(4,5)(10,11)/rA:48cCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;d8;s8;d10;s9;;s13;s13;s14;s15;s6;s16s17;s18s19;s20;t1;s11s12s18;d12;s7s19;s20;s2;s3;s4;s8;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s21;s21;s26;/rC:2.6537,1.5337,0;2.9544,3.2395,0;2.6124,4.1791,0;1.3268,2.6471,0;2.3116,2.4734,0;.9848,3.5868,0;1.6276,4.3528,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-.3833,7.3455,0;-1.0261,6.5795,0;.6015,7.1719,0;-.684,5.6398,0;.9436,6.2322,0;0,3.7604,0;.3008,5.4661,0;-.342,4.7001,0;-1.8576,3.8251,0;2.9957,.594,0;0,2.0104,0;-1.735,2.0001,0;1.2856,5.2925,0;-1.4669,6.0407,0;3.4468,3.1526,0;2.9338,4.5622,0;1.0054,2.264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-.8163,7.5955,0;-.2123,7.8154,0;-1.4591,6.3295,0;-1.3475,6.9625,0;.6015,7.6719,0;1.0939,7.2587,0;-.684,5.1398,0;-1.1764,5.553,0;1.3766,6.4822,0;1.265,5.8492,0;-.4924,3.6736,0;-1.6076,3.3921,0;-2.1076,4.2581,0;-2.2906,3.5751,0;-1.9593,5.9538,0;

Duplicates CHEMBL106390

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106390.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106390.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106390.sdf

Formula	C₂₁H₂₂N₂O₃
MW	350.42
InChIKey	ZDJQAUQYHGAKAM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.15568
PSA	75.25
MR	98.3168
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.8998
PM7_Total_Energy_ev	-4134.05042
PM7_Electronic_Energy_ev	-35613.01723
PM7_Dipole_Debye	7.09726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.061
PM7_LUMO_Energy_ev	-0.782
PM7_COSMO_Area_square_ang	343.72
PM7_COSMO_Volue_cubic_ang	422.61
PM7_Electron_Affinity_ev	0.782
PM7_Ionization_Energy_ev	9.061
PM7_Energy_Gap_ev	8.279
PM7_Global_Hardness_ev	4.1395
PM7_Global_Softness_ev	0.24157506945283247
PM7_Chemical_Potential_ev	-4.9215
PM7_Electronigativity_ev	4.9215
PM7_Back_Donation_Energy_ev	-1.034875
PM7_Electrophilicity_ev	2.9256144763860368
OPENEYE_Name	(3~{S},4~{R})-3-hydroxy-3-methyl-4-(2-oxo-1-pyridyl)spiro[chromane-2,1'-cyclohexane]-6-carbonitrile
SMILES	C(#N)c1ccc2c(c1)C(C(C3(O2)CCCCC3)(C)O)n4ccccc4=O
Canonical_SMILES	N#Cc1ccc2c(c1)[C@@H](n1ccccc1=O)[C@](C1(O2)CCCCC1)(C)O
InChI	1/C21H22N2O3/c1-20(25)19(23-12-6-3-7-18(23)24)16-13-15(14-22)8-9-17(16)26-21(20)10-4-2-5-11-21/h3,6-9,12-13,19,25H,2,4-5,10-11H2,1H3
InChI_3D	1S/C21H22N2O3/c1-20(25)19(23-12-6-3-7-18(23)24)16-13-15(14-22)8-9-17(16)26-21(20)10-4-2-5-11-21/h3,6-9,12-13,19,25H,2,4-5,10-11H2,1H3/t19-,20+/m1/s1
AuxInfo	1/0/N:21,13,8,14,15,10,9,2,3,16,17,11,4,1,5,6,7,12,18,20,19,22,23,24,26,25/E:(4,5)(10,11)/rA:48cCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;d8;s8;d10;s9;;s13;s13;s14;s15;s6;s16s17;s18s19;s20;t1;s11s12s18;d12;s7s19;s20;s2;s3;s4;s8;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s21;s21;s26;/rC:2.6537,1.5337,0;2.9544,3.2395,0;2.6124,4.1791,0;1.3268,2.6471,0;2.3116,2.4734,0;.9848,3.5868,0;1.6276,4.3528,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-.3833,7.3455,0;-1.0261,6.5795,0;.6015,7.1719,0;-.684,5.6398,0;.9436,6.2322,0;0,3.7604,0;.3008,5.4661,0;-.342,4.7001,0;-1.8576,3.8251,0;2.9957,.594,0;0,2.0104,0;-1.735,2.0001,0;1.2856,5.2925,0;-1.4669,6.0407,0;3.4468,3.1526,0;2.9338,4.5622,0;1.0054,2.264,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-.8163,7.5955,0;-.2123,7.8154,0;-1.4591,6.3295,0;-1.3475,6.9625,0;.6015,7.6719,0;1.0939,7.2587,0;-.684,5.1398,0;-1.1764,5.553,0;1.3766,6.4822,0;1.265,5.8492,0;-.4924,3.6736,0;-1.6076,3.3921,0;-2.1076,4.2581,0;-2.2906,3.5751,0;-1.9593,5.9538,0;
Duplicates	CHEMBL106390
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106390.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106390.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106390.sdf