CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105849 (6095)

Formula C₁₇H₁₈N₂O₃

MW 298.34

InChIKey VBOFKAICDZNRHP-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 2.1971

PSA 85.35

MR 88.359

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.29457

PM7_Total_Energy_ev -3589.03901

PM7_Electronic_Energy_ev -26290.83969

PM7_Dipole_Debye 3.63316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -1.058

PM7_COSMO_Area_square_ang 307.61

PM7_COSMO_Volue_cubic_ang 363.71

PM7_Electron_Affinity_ev 1.058

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 7.858

PM7_Global_Hardness_ev 3.929

PM7_Global_Softness_ev 0.2545176889793841

PM7_Chemical_Potential_ev -4.987

PM7_Electronigativity_ev 4.987

PM7_Back_Donation_Energy_ev -0.98225

PM7_Electrophilicity_ev 3.1649489692033597

OPENEYE_Name (3~{E})-3-[[4-(3,3-dihydroxypropyl)-3-methyl-1~{H}-pyrrol-2-yl]methylene]indolin-2-one

SMILES c1ccc2c(c1)C(=Cc3c(c(c[nH]3)CCC(O)O)C)C(=O)N2

Canonical_SMILES OC(CCc1c[nH]c(c1C)/C=C1/C(=O)Nc2c1cccc2)O

InChI 1/C17H18N2O3/c1-10-11(6-7-16(20)21)9-18-15(10)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,16,18,20-21H,6-7H2,1H3,(H,19,22)/f/h19H

InChI_3D 1S/C17H18N2O3/c1-10-11(6-7-16(20)21)9-18-15(10)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,16,18,20-21H,6-7H2,1H3,(H,19,22)/b13-8+

AuxInfo 1/1/N:14,1,2,3,4,15,16,13,5,8,7,6,11,9,10,17,12,18,19,21,22,20/E:(20,21)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5;s7;d4s6;d8;s6;s11;s10w11;s8;s7;s15;s16;s5s10;s9s12;d12;s17;s17;s1;s2;s3;s4;s5;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.8238,-2.0179,0;1.736,-.0012,0;5.6171,-2.9962,0;4.6209,-3.0994,0;1.736,1.0058,0;4.2126,-2.1848,0;2.6938,-.3125,0;3.2858,.5023,0;3.2345,-1.9769,0;4.1207,-3.9653,0;6.2861,-3.7394,0;6.9551,-4.4827,0;7.6241,-5.2259,0;4.9599,-1.5134,0;2.6938,1.3169,0;4.2858,.5024,0;6.8809,-5.8949,0;8.3674,-4.5569,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.281,-1.8153,0;2.8999,-2.3484,0;3.6877,-3.7152,0;4.5536,-4.2154,0;3.8706,-4.3983,0;5.9145,-4.0739,0;6.6577,-3.4049,0;6.5835,-4.8172,0;7.3267,-4.1481,0;7.9587,-5.5975,0;4.9091,-1.016,0;2.8483,1.7924,0;6.9848,-6.384,0;8.8429,-4.7114,0;

Duplicates CHEMBL105849

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105849.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105849.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105849.sdf

Formula	C₁₇H₁₈N₂O₃
MW	298.34
InChIKey	VBOFKAICDZNRHP-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	2.1971
PSA	85.35
MR	88.359
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.29457
PM7_Total_Energy_ev	-3589.03901
PM7_Electronic_Energy_ev	-26290.83969
PM7_Dipole_Debye	3.63316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-1.058
PM7_COSMO_Area_square_ang	307.61
PM7_COSMO_Volue_cubic_ang	363.71
PM7_Electron_Affinity_ev	1.058
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	7.858
PM7_Global_Hardness_ev	3.929
PM7_Global_Softness_ev	0.2545176889793841
PM7_Chemical_Potential_ev	-4.987
PM7_Electronigativity_ev	4.987
PM7_Back_Donation_Energy_ev	-0.98225
PM7_Electrophilicity_ev	3.1649489692033597
OPENEYE_Name	(3~{E})-3-[[4-(3,3-dihydroxypropyl)-3-methyl-1~{H}-pyrrol-2-yl]methylene]indolin-2-one
SMILES	c1ccc2c(c1)C(=Cc3c(c(c[nH]3)CCC(O)O)C)C(=O)N2
Canonical_SMILES	OC(CCc1c[nH]c(c1C)/C=C1/C(=O)Nc2c1cccc2)O
InChI	1/C17H18N2O3/c1-10-11(6-7-16(20)21)9-18-15(10)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,16,18,20-21H,6-7H2,1H3,(H,19,22)/f/h19H
InChI_3D	1S/C17H18N2O3/c1-10-11(6-7-16(20)21)9-18-15(10)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,16,18,20-21H,6-7H2,1H3,(H,19,22)/b13-8+
AuxInfo	1/1/N:14,1,2,3,4,15,16,13,5,8,7,6,11,9,10,17,12,18,19,21,22,20/E:(20,21)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5;s7;d4s6;d8;s6;s11;s10w11;s8;s7;s15;s16;s5s10;s9s12;d12;s17;s17;s1;s2;s3;s4;s5;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s22;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.8238,-2.0179,0;1.736,-.0012,0;5.6171,-2.9962,0;4.6209,-3.0994,0;1.736,1.0058,0;4.2126,-2.1848,0;2.6938,-.3125,0;3.2858,.5023,0;3.2345,-1.9769,0;4.1207,-3.9653,0;6.2861,-3.7394,0;6.9551,-4.4827,0;7.6241,-5.2259,0;4.9599,-1.5134,0;2.6938,1.3169,0;4.2858,.5024,0;6.8809,-5.8949,0;8.3674,-4.5569,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;6.281,-1.8153,0;2.8999,-2.3484,0;3.6877,-3.7152,0;4.5536,-4.2154,0;3.8706,-4.3983,0;5.9145,-4.0739,0;6.6577,-3.4049,0;6.5835,-4.8172,0;7.3267,-4.1481,0;7.9587,-5.5975,0;4.9091,-1.016,0;2.8483,1.7924,0;6.9848,-6.384,0;8.8429,-4.7114,0;
Duplicates	CHEMBL105849
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105849.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105849.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105849.sdf