CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100 (1057)

Formula C₁₆H₁₈N₂O₃

MW 286.33

InChIKey TVZCRIROJQEVOT-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 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 0.95

logP 1.69158

PSA 73.56

MR 80.2468

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.17451

PM7_Total_Energy_ev -3466.35361

PM7_Electronic_Energy_ev -26072.99536

PM7_Dipole_Debye 6.67487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.346

PM7_LUMO_Energy_ev -0.523

PM7_COSMO_Area_square_ang 298.39

PM7_COSMO_Volue_cubic_ang 348.88

PM7_Electron_Affinity_ev 0.523

PM7_Ionization_Energy_ev 9.346

PM7_Energy_Gap_ev 8.823

PM7_Global_Hardness_ev 4.4115

PM7_Global_Softness_ev 0.22668026748271564

PM7_Chemical_Potential_ev -4.9345

PM7_Electronigativity_ev 4.9345

PM7_Back_Donation_Energy_ev -1.102875

PM7_Electrophilicity_ev 2.75975181344214

OPENEYE_Name (3~{S},4~{R})-3-hydroxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromane-6-carbonitrile

SMILES C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)O)N3C(=O)CCC3

Canonical_SMILES N#Cc1ccc2c(c1)[C@@H](N1CCCC1=O)[C@@H](C(O2)(C)C)O

InChI 1/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3

InChI_3D 1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3/t14-,15+/m1/s1

AuxInfo 1/0/N:15,16,10,9,2,3,11,4,1,5,6,7,8,12,13,14,17,18,19,21,20/E:(1,2)/rA:39cCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;s8;s9;s10;s6;s12;s13;s14;s14;t1;s8s11s12;d8;s7s14;s13;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s21;/rC:3.1571,5.5188,0;1.5266,6.1197,0;.5348,5.9526,0;1.8253,4.4095,0;2.1718,5.3482,0;.8409,4.2336,0;.1938,5.0051,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.4981,3.2926,0;-.4924,3.1155,0;-1.1395,3.8871,0;-2.6559,4.7606,0;-1.782,3.1209,0;4.1425,5.6894,0;.5008,1.5426,0;-1.2577,1.2604,0;-.7959,4.836,0;-2.0075,2.2396,0;1.6998,6.5887,0;.2142,6.3363,0;2.1462,4.0261,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;.9906,3.2061,0;-.3207,2.6459,0;-2.4063,5.1938,0;-2.9054,4.3273,0;-3.0892,5.0101,0;-1.3989,2.7996,0;-2.1651,3.4421,0;-2.1033,2.7377,0;-2.0072,1.7396,0;

Duplicates CHEMBL100;CHEMBL6677_s0;CHEMBL11684;CHEMBL49035_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/CHEMBL100.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/CHEMBL100.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/CHEMBL100.sdf

Formula	C₁₆H₁₈N₂O₃
MW	286.33
InChIKey	TVZCRIROJQEVOT-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	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	0.95
logP	1.69158
PSA	73.56
MR	80.2468
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.17451
PM7_Total_Energy_ev	-3466.35361
PM7_Electronic_Energy_ev	-26072.99536
PM7_Dipole_Debye	6.67487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.346
PM7_LUMO_Energy_ev	-0.523
PM7_COSMO_Area_square_ang	298.39
PM7_COSMO_Volue_cubic_ang	348.88
PM7_Electron_Affinity_ev	0.523
PM7_Ionization_Energy_ev	9.346
PM7_Energy_Gap_ev	8.823
PM7_Global_Hardness_ev	4.4115
PM7_Global_Softness_ev	0.22668026748271564
PM7_Chemical_Potential_ev	-4.9345
PM7_Electronigativity_ev	4.9345
PM7_Back_Donation_Energy_ev	-1.102875
PM7_Electrophilicity_ev	2.75975181344214
OPENEYE_Name	(3~{S},4~{R})-3-hydroxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromane-6-carbonitrile
SMILES	C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)O)N3C(=O)CCC3
Canonical_SMILES	N#Cc1ccc2c(c1)[C@@H](N1CCCC1=O)[C@@H](C(O2)(C)C)O
InChI	1/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3
InChI_3D	1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3/t14-,15+/m1/s1
AuxInfo	1/0/N:15,16,10,9,2,3,11,4,1,5,6,7,8,12,13,14,17,18,19,21,20/E:(1,2)/rA:39cCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;s8;s9;s10;s6;s12;s13;s14;s14;t1;s8s11s12;d8;s7s14;s13;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s21;/rC:3.1571,5.5188,0;1.5266,6.1197,0;.5348,5.9526,0;1.8253,4.4095,0;2.1718,5.3482,0;.8409,4.2336,0;.1938,5.0051,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;.4981,3.2926,0;-.4924,3.1155,0;-1.1395,3.8871,0;-2.6559,4.7606,0;-1.782,3.1209,0;4.1425,5.6894,0;.5008,1.5426,0;-1.2577,1.2604,0;-.7959,4.836,0;-2.0075,2.2396,0;1.6998,6.5887,0;.2142,6.3363,0;2.1462,4.0261,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;.9906,3.2061,0;-.3207,2.6459,0;-2.4063,5.1938,0;-2.9054,4.3273,0;-3.0892,5.0101,0;-1.3989,2.7996,0;-2.1651,3.4421,0;-2.1033,2.7377,0;-2.0072,1.7396,0;
Duplicates	CHEMBL100;CHEMBL6677_s0;CHEMBL11684;CHEMBL49035_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/CHEMBL100.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/CHEMBL100.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/CHEMBL100.sdf