CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188761 (103055)

Formula C₂₁H₂₀N₂O₂

MW 332.4

InChIKey JJYXPVIOPCTYAP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 4.5183

PSA 57.88

MR 100.004

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.59064

PM7_Total_Energy_ev -3811.37785

PM7_Electronic_Energy_ev -31535.39222

PM7_Dipole_Debye 2.31014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.212

PM7_LUMO_Energy_ev -0.029

PM7_COSMO_Area_square_ang 337.96

PM7_COSMO_Volue_cubic_ang 398.52

PM7_Electron_Affinity_ev 0.029

PM7_Ionization_Energy_ev 8.212

PM7_Energy_Gap_ev 8.183

PM7_Global_Hardness_ev 4.0915

PM7_Global_Softness_ev 0.24440914090186974

PM7_Chemical_Potential_ev -4.1205

PM7_Electronigativity_ev 4.1205

PM7_Back_Donation_Energy_ev -1.022875

PM7_Electrophilicity_ev 2.074852774043749

OPENEYE_Name ethyl 2,2-bis(1~{H}-indol-3-yl)propanoate

SMILES c1ccc2c(c1)c(c[nH]2)C(c3c[nH]c4c3cccc4)(C(=O)OCC)C

Canonical_SMILES CCOC(=O)C(c1c[nH]c2c1cccc2)(c1c[nH]c2c1cccc2)C

InChI 1/C21H20N2O2/c1-3-25-20(24)21(2,16-12-22-18-10-6-4-8-14(16)18)17-13-23-19-11-7-5-9-15(17)19/h4-13,22-23H,3H2,1-2H3

InChI_3D 1S/C21H20N2O2/c1-3-25-20(24)21(2,16-12-22-18-10-6-4-8-14(16)18)17-13-23-19-11-7-5-9-15(17)19/h4-13,22-23H,3H2,1-2H3

AuxInfo 1/0/N:18,19,20,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,21,22,23,24,25/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(22,23)/rA:45nCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;;;;s18;s13s14s17s19;s9s15;s10s16;d17;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;/rC:;1.7794,-5.4773,0;0,1.0058,0;2.3705,-6.291,0;.868,-.4978,0;2.1891,-4.5644,0;.868,1.5138,0;3.3713,-6.1919,0;3.2858,.5023,0;4.733,-3.9526,0;1.736,-.0012,0;3.1832,-4.456,0;2.6938,-.3125,0;3.7752,-3.6413,0;1.736,1.0058,0;3.775,-5.2708,0;4.1856,-1.6679,0;6.2957,-.0718,0;2.2834,-2.2858,0;5.3446,-.3808,0;3.2345,-1.9769,0;2.6938,1.3169,0;4.7328,-4.9596,0;4.9287,-2.3371,0;4.3935,-.6898,0;-.4327,-.2506,0;1.282,-5.5287,0;-.4337,1.2545,0;2.1657,-6.7472,0;.8677,-.9978,0;1.895,-4.16,0;.868,2.0138,0;3.6652,-6.5964,0;3.7858,.5023,0;5.1376,-3.6587,0;6.1412,.4037,0;6.4502,-.5474,0;6.7712,.0827,0;2.4379,-2.7614,0;2.1289,-1.8103,0;1.8079,-2.4403,0;5.4991,-.8563,0;5.1901,.0947,0;2.8483,1.7924,0;5.1373,-5.2535,0;

Duplicates ChEBI188761

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188761.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188761.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188761.sdf

Formula	C₂₁H₂₀N₂O₂
MW	332.4
InChIKey	JJYXPVIOPCTYAP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	4.5183
PSA	57.88
MR	100.004
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.59064
PM7_Total_Energy_ev	-3811.37785
PM7_Electronic_Energy_ev	-31535.39222
PM7_Dipole_Debye	2.31014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.212
PM7_LUMO_Energy_ev	-0.029
PM7_COSMO_Area_square_ang	337.96
PM7_COSMO_Volue_cubic_ang	398.52
PM7_Electron_Affinity_ev	0.029
PM7_Ionization_Energy_ev	8.212
PM7_Energy_Gap_ev	8.183
PM7_Global_Hardness_ev	4.0915
PM7_Global_Softness_ev	0.24440914090186974
PM7_Chemical_Potential_ev	-4.1205
PM7_Electronigativity_ev	4.1205
PM7_Back_Donation_Energy_ev	-1.022875
PM7_Electrophilicity_ev	2.074852774043749
OPENEYE_Name	ethyl 2,2-bis(1~{H}-indol-3-yl)propanoate
SMILES	c1ccc2c(c1)c(c[nH]2)C(c3c[nH]c4c3cccc4)(C(=O)OCC)C
Canonical_SMILES	CCOC(=O)C(c1c[nH]c2c1cccc2)(c1c[nH]c2c1cccc2)C
InChI	1/C21H20N2O2/c1-3-25-20(24)21(2,16-12-22-18-10-6-4-8-14(16)18)17-13-23-19-11-7-5-9-15(17)19/h4-13,22-23H,3H2,1-2H3
InChI_3D	1S/C21H20N2O2/c1-3-25-20(24)21(2,16-12-22-18-10-6-4-8-14(16)18)17-13-23-19-11-7-5-9-15(17)19/h4-13,22-23H,3H2,1-2H3
AuxInfo	1/0/N:18,19,20,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,21,22,23,24,25/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(22,23)/rA:45nCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;;;;s18;s13s14s17s19;s9s15;s10s16;d17;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;/rC:;1.7794,-5.4773,0;0,1.0058,0;2.3705,-6.291,0;.868,-.4978,0;2.1891,-4.5644,0;.868,1.5138,0;3.3713,-6.1919,0;3.2858,.5023,0;4.733,-3.9526,0;1.736,-.0012,0;3.1832,-4.456,0;2.6938,-.3125,0;3.7752,-3.6413,0;1.736,1.0058,0;3.775,-5.2708,0;4.1856,-1.6679,0;6.2957,-.0718,0;2.2834,-2.2858,0;5.3446,-.3808,0;3.2345,-1.9769,0;2.6938,1.3169,0;4.7328,-4.9596,0;4.9287,-2.3371,0;4.3935,-.6898,0;-.4327,-.2506,0;1.282,-5.5287,0;-.4337,1.2545,0;2.1657,-6.7472,0;.8677,-.9978,0;1.895,-4.16,0;.868,2.0138,0;3.6652,-6.5964,0;3.7858,.5023,0;5.1376,-3.6587,0;6.1412,.4037,0;6.4502,-.5474,0;6.7712,.0827,0;2.4379,-2.7614,0;2.1289,-1.8103,0;1.8079,-2.4403,0;5.4991,-.8563,0;5.1901,.0947,0;2.8483,1.7924,0;5.1373,-5.2535,0;
Duplicates	ChEBI188761
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188761.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188761.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188761.sdf