CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111002_t1 (11924)

Formula C₁₉H₁₇N₃O₃

MW 335.36

InChIKey STLDVTNEXNAGBC-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 2.32258

PSA 91.04

MR 93.0215

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.39948

PM7_Total_Energy_ev -4007.17091

PM7_Electronic_Energy_ev -32083.05195

PM7_Dipole_Debye 4.84407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.994

PM7_LUMO_Energy_ev -0.594

PM7_COSMO_Area_square_ang 332.36

PM7_COSMO_Volue_cubic_ang 391.06

PM7_Electron_Affinity_ev 0.594

PM7_Ionization_Energy_ev 8.994

PM7_Energy_Gap_ev 8.4

PM7_Global_Hardness_ev 4.2

PM7_Global_Softness_ev 0.23809523809523808

PM7_Chemical_Potential_ev -4.794

PM7_Electronigativity_ev 4.794

PM7_Back_Donation_Energy_ev -1.05

PM7_Electrophilicity_ev 2.736004285714286

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

SMILES C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)O)n3c4ccccc4[nH]c3=O

Canonical_SMILES N#Cc1ccc2c(c1)[C@@H](n1c(=O)[nH]c3c1cccc3)[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/h21H

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;s11s14;s12s14s15;s13s17;d14;s16;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s18;s18;s19;s19;s19;s21;s25;/rC:1.3889,-5.9188,0;;0,-1.0058,0;3.1252,-5.9892,0;.868,.5079,0;.868,-1.5037,0;4.0176,-5.5252,0;2.3151,-4.4537,0;2.2741,-5.4535,0;3.1978,-3.9836,0;1.736,0,0;1.736,-1.0071,0;4.0507,-4.5188,0;3.2858,-.5036,0;3.2345,-2.9828,0;4.1226,-2.5096,0;4.9756,-3.0449,0;6.6871,-3.4097,0;5.6331,-1.4232,0;.5038,-6.3841,0;2.6938,.311,0;2.6938,-1.3184,0;4.9405,-4.0534,0;4.2858,-.5035,0;3.507,-1.7216,0;-.4337,.2487,0;-.4327,-1.2564,0;3.1047,-6.4887,0;.868,1.0079,0;.8677,-2.0037,0;4.4407,-5.7917,0;1.8918,-4.1876,0;2.7393,-3.0519,0;4.4575,-2.1384,0;6.5829,-3.8987,0;6.7913,-2.9207,0;7.1761,-3.5139,0;5.1698,-1.2353,0;5.821,-.9598,0;6.0965,-1.611,0;2.8483,.7865,0;3.0119,-1.7911,0;

Duplicates CHEMBL111002_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111002_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111002_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111002_t1.sdf

Formula	C₁₉H₁₇N₃O₃
MW	335.36
InChIKey	STLDVTNEXNAGBC-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	2.32258
PSA	91.04
MR	93.0215
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.39948
PM7_Total_Energy_ev	-4007.17091
PM7_Electronic_Energy_ev	-32083.05195
PM7_Dipole_Debye	4.84407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.994
PM7_LUMO_Energy_ev	-0.594
PM7_COSMO_Area_square_ang	332.36
PM7_COSMO_Volue_cubic_ang	391.06
PM7_Electron_Affinity_ev	0.594
PM7_Ionization_Energy_ev	8.994
PM7_Energy_Gap_ev	8.4
PM7_Global_Hardness_ev	4.2
PM7_Global_Softness_ev	0.23809523809523808
PM7_Chemical_Potential_ev	-4.794
PM7_Electronigativity_ev	4.794
PM7_Back_Donation_Energy_ev	-1.05
PM7_Electrophilicity_ev	2.736004285714286
OPENEYE_Name	(3~{S},4~{R})-3-hydroxy-2,2-dimethyl-4-(2-oxo-3~{H}-benzimidazol-1-yl)chromane-6-carbonitrile
SMILES	C(#N)c1ccc2c(c1)C(C(C(O2)(C)C)O)n3c4ccccc4[nH]c3=O
Canonical_SMILES	N#Cc1ccc2c(c1)[C@@H](n1c(=O)[nH]c3c1cccc3)[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/h21H
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;s11s14;s12s14s15;s13s17;d14;s16;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s18;s18;s19;s19;s19;s21;s25;/rC:1.3889,-5.9188,0;;0,-1.0058,0;3.1252,-5.9892,0;.868,.5079,0;.868,-1.5037,0;4.0176,-5.5252,0;2.3151,-4.4537,0;2.2741,-5.4535,0;3.1978,-3.9836,0;1.736,0,0;1.736,-1.0071,0;4.0507,-4.5188,0;3.2858,-.5036,0;3.2345,-2.9828,0;4.1226,-2.5096,0;4.9756,-3.0449,0;6.6871,-3.4097,0;5.6331,-1.4232,0;.5038,-6.3841,0;2.6938,.311,0;2.6938,-1.3184,0;4.9405,-4.0534,0;4.2858,-.5035,0;3.507,-1.7216,0;-.4337,.2487,0;-.4327,-1.2564,0;3.1047,-6.4887,0;.868,1.0079,0;.8677,-2.0037,0;4.4407,-5.7917,0;1.8918,-4.1876,0;2.7393,-3.0519,0;4.4575,-2.1384,0;6.5829,-3.8987,0;6.7913,-2.9207,0;7.1761,-3.5139,0;5.1698,-1.2353,0;5.821,-.9598,0;6.0965,-1.611,0;2.8483,.7865,0;3.0119,-1.7911,0;
Duplicates	CHEMBL111002_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111002_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111002_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111002_t1.sdf