CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186992_s0 (2528877)

Formula C₁₈H₁₈N₂O₂

MW 294.35

InChIKey GROVJQFQFSJXMS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 2.5171

PSA 40.62

MR 90.178

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.90083

PM7_Total_Energy_ev -3415.62995

PM7_Electronic_Energy_ev -25505.18036

PM7_Dipole_Debye 5.56147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.366

PM7_LUMO_Energy_ev -0.043

PM7_COSMO_Area_square_ang 313.94

PM7_COSMO_Volue_cubic_ang 363.83

PM7_Electron_Affinity_ev 0.043

PM7_Ionization_Energy_ev 8.366

PM7_Energy_Gap_ev 8.323

PM7_Global_Hardness_ev 4.1615

PM7_Global_Softness_ev 0.24029796948215787

PM7_Chemical_Potential_ev -4.2045

PM7_Electronigativity_ev 4.2045

PM7_Back_Donation_Energy_ev -1.040375

PM7_Electrophilicity_ev 2.1239721554727864

OPENEYE_Name 2-[(1~{R},3~{R})-3-formylindolin-1-yl]-~{N}-methyl-~{N}-phenyl-acetamide

SMILES c1ccc(cc1)N(C(=O)CN2c3ccccc3C(C2)C=O)C

Canonical_SMILES O=C[C@H]1CN(c2c1cccc2)CC(=O)N(c1ccccc1)C

InChI 1/C18H18N2O2/c1-19(15-7-3-2-4-8-15)18(22)12-20-11-14(13-21)16-9-5-6-10-17(16)20/h2-10,13-14H,11-12H2,1H3

InChI_3D 1S/C18H18N2O2/c1-19(15-7-3-2-4-8-15)18(22)12-20-11-14(13-21)16-9-5-6-10-17(16)20/h2-10,13-14H,11-12H2,1H3/t14-/m1/s1

AuxInfo 1/0/N:17,1,4,5,2,3,8,9,6,7,15,18,13,16,12,10,11,14,20,19,21,22/E:(3,4)(7,8)/rA:40cCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;;s10s13s15;;s14;s11s15s18;s12s14s17;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s15;s15;s16;s17;s17;s17;s18;s18;/rC:3.5729,6.8252,0;;0,1.0058,0;2.5941,6.6201,0;4.2442,6.084,0;.868,-.4978,0;.868,1.5138,0;2.2835,5.6641,0;3.9336,5.128,0;1.736,-.0012,0;1.736,1.0058,0;2.9517,4.9132,0;4.2093,-1.1876,0;3.3118,3.219,0;3.2858,.5023,0;2.6938,-.3125,0;1.6645,3.7542,0;3.0028,2.268,0;2.6938,1.3169,0;2.6427,3.9622,0;5.0754,-.6876,0;4.29,3.4269,0;3.7274,7.3008,0;-.4327,-.2506,0;-.4337,1.2545,0;2.2601,6.9922,0;4.7331,6.1887,0;.8677,-.9978,0;.868,2.0138,0;1.7941,5.5616,0;4.2693,4.7574,0;4.2093,-1.6876,0;3.6573,.8369,0;3.6574,.1677,0;2.4904,-.7693,0;1.5606,4.2433,0;1.7685,3.2652,0;1.1755,3.6503,0;3.4783,2.1135,0;2.5273,2.4225,0;

Duplicates CHEMBL5186992_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186992_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186992_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186992_s0.sdf

Formula	C₁₈H₁₈N₂O₂
MW	294.35
InChIKey	GROVJQFQFSJXMS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	2.5171
PSA	40.62
MR	90.178
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.90083
PM7_Total_Energy_ev	-3415.62995
PM7_Electronic_Energy_ev	-25505.18036
PM7_Dipole_Debye	5.56147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.366
PM7_LUMO_Energy_ev	-0.043
PM7_COSMO_Area_square_ang	313.94
PM7_COSMO_Volue_cubic_ang	363.83
PM7_Electron_Affinity_ev	0.043
PM7_Ionization_Energy_ev	8.366
PM7_Energy_Gap_ev	8.323
PM7_Global_Hardness_ev	4.1615
PM7_Global_Softness_ev	0.24029796948215787
PM7_Chemical_Potential_ev	-4.2045
PM7_Electronigativity_ev	4.2045
PM7_Back_Donation_Energy_ev	-1.040375
PM7_Electrophilicity_ev	2.1239721554727864
OPENEYE_Name	2-[(1~{R},3~{R})-3-formylindolin-1-yl]-~{N}-methyl-~{N}-phenyl-acetamide
SMILES	c1ccc(cc1)N(C(=O)CN2c3ccccc3C(C2)C=O)C
Canonical_SMILES	O=C[C@H]1CN(c2c1cccc2)CC(=O)N(c1ccccc1)C
InChI	1/C18H18N2O2/c1-19(15-7-3-2-4-8-15)18(22)12-20-11-14(13-21)16-9-5-6-10-17(16)20/h2-10,13-14H,11-12H2,1H3
InChI_3D	1S/C18H18N2O2/c1-19(15-7-3-2-4-8-15)18(22)12-20-11-14(13-21)16-9-5-6-10-17(16)20/h2-10,13-14H,11-12H2,1H3/t14-/m1/s1
AuxInfo	1/0/N:17,1,4,5,2,3,8,9,6,7,15,18,13,16,12,10,11,14,20,19,21,22/E:(3,4)(7,8)/rA:40cCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;;s10s13s15;;s14;s11s15s18;s12s14s17;d13;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s15;s15;s16;s17;s17;s17;s18;s18;/rC:3.5729,6.8252,0;;0,1.0058,0;2.5941,6.6201,0;4.2442,6.084,0;.868,-.4978,0;.868,1.5138,0;2.2835,5.6641,0;3.9336,5.128,0;1.736,-.0012,0;1.736,1.0058,0;2.9517,4.9132,0;4.2093,-1.1876,0;3.3118,3.219,0;3.2858,.5023,0;2.6938,-.3125,0;1.6645,3.7542,0;3.0028,2.268,0;2.6938,1.3169,0;2.6427,3.9622,0;5.0754,-.6876,0;4.29,3.4269,0;3.7274,7.3008,0;-.4327,-.2506,0;-.4337,1.2545,0;2.2601,6.9922,0;4.7331,6.1887,0;.8677,-.9978,0;.868,2.0138,0;1.7941,5.5616,0;4.2693,4.7574,0;4.2093,-1.6876,0;3.6573,.8369,0;3.6574,.1677,0;2.4904,-.7693,0;1.5606,4.2433,0;1.7685,3.2652,0;1.1755,3.6503,0;3.4783,2.1135,0;2.5273,2.4225,0;
Duplicates	CHEMBL5186992_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186992_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186992_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186992_s0.sdf