CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111002_t0 (11923)

Formula C₁₉H₁₇N₃O₃

MW 335.36

InChIKey STLDVTNEXNAGBC-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 2.73488

PSA 91.3

MR 92.2188

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.85962

PM7_Total_Energy_ev -4005.99784

PM7_Electronic_Energy_ev -32124.1953

PM7_Dipole_Debye 6.34744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.105

PM7_LUMO_Energy_ev -0.781

PM7_COSMO_Area_square_ang 332.54

PM7_COSMO_Volue_cubic_ang 391.87

PM7_Electron_Affinity_ev 0.781

PM7_Ionization_Energy_ev 9.105

PM7_Energy_Gap_ev 8.324

PM7_Global_Hardness_ev 4.162

PM7_Global_Softness_ev 0.24026910139356078

PM7_Chemical_Potential_ev -4.943

PM7_Electronigativity_ev 4.943

PM7_Back_Donation_Energy_ev -1.0405

PM7_Electrophilicity_ev 2.935277390677559

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

SMILES C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)O)n3c4ccccc4nc3O

Canonical_SMILES N#Cc1ccc2c(c1)[C@@H](n1c(O)nc3c1cccc3)[C@@H](C(O2)(C)C)O

InChI 1/C19H17N3O3/c1-19(2)17(23)16(12-9-11(10-20)7-8-15(12)25-19)22-14-6-4-3-5-13(14)21-18(22)24/h3-9,16-17,23H,1-2H3,(H,21,24)/f/h24H

InChI_3D 1S/C19H17N3O3/c1-19(2)17(23)16(12-9-11(10-20)7-8-15(12)25-19)22-14-6-4-3-5-13(14)21-18(22)24/h3-9,16-17,23H,1-2H3,(H,21,24)/t16-,17+/m1/s1

AuxInfo 1/1/N:18,19,2,3,5,6,4,7,8,1,9,10,11,12,13,15,16,14,17,20,21,22,25,24,23/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;d4;;s1s4d8;s8;d5;d6s11;s7d10;;s10;s15;s16;s17;s17;t1;s11d14;s12s14s15;s13s17;s14;s16;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s18;s18;s19;s19;s19;s24;s25;/rC:6.4535,4.2717,0;;0,1.0058,0;5.0901,5.3491,0;.868,-.4979,0;.868,1.5137,0;4.0955,5.4983,0;4.843,3.6308,0;5.4639,4.4155,0;3.8526,3.7692,0;1.736,-.0013,0;1.736,1.0058,0;3.4771,4.7035,0;3.2858,.5022,0;3.2346,2.9811,0;2.238,3.1203,0;1.8626,4.0547,0;.6923,5.3559,0;.3774,3.1292,0;7.4431,4.1279,0;2.6938,-.3126,0;2.6938,1.3168,0;2.4837,4.85,0;4.2858,.5023,0;2.2728,2.1209,0;-.4327,-.2506,0;-.4337,1.2545,0;5.4004,5.7412,0;.8677,-.9979,0;.868,2.0137,0;3.9098,5.9625,0;5.0291,3.1667,0;3.6759,2.746,0;1.7489,3.0169,0;1.0641,5.6902,0;.3206,5.0215,0;.358,5.7276,0;.1129,3.5536,0;.6418,2.7049,0;-.047,2.8648,0;4.5358,.0693,0;2.7143,1.8862,0;

Duplicates CHEMBL111002_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111002_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111002_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111002_t0.sdf

Formula	C₁₉H₁₇N₃O₃
MW	335.36
InChIKey	STLDVTNEXNAGBC-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	2.73488
PSA	91.3
MR	92.2188
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.85962
PM7_Total_Energy_ev	-4005.99784
PM7_Electronic_Energy_ev	-32124.1953
PM7_Dipole_Debye	6.34744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.105
PM7_LUMO_Energy_ev	-0.781
PM7_COSMO_Area_square_ang	332.54
PM7_COSMO_Volue_cubic_ang	391.87
PM7_Electron_Affinity_ev	0.781
PM7_Ionization_Energy_ev	9.105
PM7_Energy_Gap_ev	8.324
PM7_Global_Hardness_ev	4.162
PM7_Global_Softness_ev	0.24026910139356078
PM7_Chemical_Potential_ev	-4.943
PM7_Electronigativity_ev	4.943
PM7_Back_Donation_Energy_ev	-1.0405
PM7_Electrophilicity_ev	2.935277390677559
OPENEYE_Name	(3~{S},4~{R})-3-hydroxy-4-(2-hydroxybenzimidazol-1-yl)-2,2-dimethyl-chromane-6-carbonitrile
SMILES	C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)O)n3c4ccccc4nc3O
Canonical_SMILES	N#Cc1ccc2c(c1)[C@@H](n1c(O)nc3c1cccc3)[C@@H](C(O2)(C)C)O
InChI	1/C19H17N3O3/c1-19(2)17(23)16(12-9-11(10-20)7-8-15(12)25-19)22-14-6-4-3-5-13(14)21-18(22)24/h3-9,16-17,23H,1-2H3,(H,21,24)/f/h24H
InChI_3D	1S/C19H17N3O3/c1-19(2)17(23)16(12-9-11(10-20)7-8-15(12)25-19)22-14-6-4-3-5-13(14)21-18(22)24/h3-9,16-17,23H,1-2H3,(H,21,24)/t16-,17+/m1/s1
AuxInfo	1/1/N:18,19,2,3,5,6,4,7,8,1,9,10,11,12,13,15,16,14,17,20,21,22,25,24,23/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;d4;;s1s4d8;s8;d5;d6s11;s7d10;;s10;s15;s16;s17;s17;t1;s11d14;s12s14s15;s13s17;s14;s16;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s18;s18;s19;s19;s19;s24;s25;/rC:6.4535,4.2717,0;;0,1.0058,0;5.0901,5.3491,0;.868,-.4979,0;.868,1.5137,0;4.0955,5.4983,0;4.843,3.6308,0;5.4639,4.4155,0;3.8526,3.7692,0;1.736,-.0013,0;1.736,1.0058,0;3.4771,4.7035,0;3.2858,.5022,0;3.2346,2.9811,0;2.238,3.1203,0;1.8626,4.0547,0;.6923,5.3559,0;.3774,3.1292,0;7.4431,4.1279,0;2.6938,-.3126,0;2.6938,1.3168,0;2.4837,4.85,0;4.2858,.5023,0;2.2728,2.1209,0;-.4327,-.2506,0;-.4337,1.2545,0;5.4004,5.7412,0;.8677,-.9979,0;.868,2.0137,0;3.9098,5.9625,0;5.0291,3.1667,0;3.6759,2.746,0;1.7489,3.0169,0;1.0641,5.6902,0;.3206,5.0215,0;.358,5.7276,0;.1129,3.5536,0;.6418,2.7049,0;-.047,2.8648,0;4.5358,.0693,0;2.7143,1.8862,0;
Duplicates	CHEMBL111002_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111002_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111002_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111002_t0.sdf