CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35052 (11454)

Formula C₂₁H₂₁NO₄

MW 351.4

InChIKey KSZGVNZSUJHOJA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 4.4872

PSA 57.53

MR 101.407

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.63133

PM7_Total_Energy_ev -4230.27145

PM7_Electronic_Energy_ev -32398.0006

PM7_Dipole_Debye 3.01368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.129

PM7_LUMO_Energy_ev -0.3

PM7_COSMO_Area_square_ang 378.25

PM7_COSMO_Volue_cubic_ang 428.76

PM7_Electron_Affinity_ev 0.3

PM7_Ionization_Energy_ev 8.129

PM7_Energy_Gap_ev 7.829

PM7_Global_Hardness_ev 3.9145

PM7_Global_Softness_ev 0.2554604674926555

PM7_Chemical_Potential_ev -4.2145

PM7_Electronigativity_ev 4.2145

PM7_Back_Donation_Energy_ev -0.978625

PM7_Electrophilicity_ev 2.2687457210371695

OPENEYE_Name [4-(5-acetoxy-1-ethyl-3-methyl-indol-2-yl)phenyl] acetate

SMILES c1cc(ccc1c2c(c3cc(ccc3n2CC)OC(=O)C)C)OC(=O)C

Canonical_SMILES CCn1c(c2ccc(cc2)OC(=O)C)c(c2c1ccc(c2)OC(=O)C)C

InChI 1/C21H21NO4/c1-5-22-20-11-10-18(26-15(4)24)12-19(20)13(2)21(22)16-6-8-17(9-7-16)25-14(3)23/h6-12H,5H2,1-4H3

InChI_3D 1S/C21H21NO4/c1-5-22-20-11-10-18(26-15(4)24)12-19(20)13(2)21(22)16-6-8-17(9-7-16)25-14(3)23/h6-12H,5H2,1-4H3

AuxInfo 1/0/N:20,17,18,19,21,1,2,4,5,6,3,7,10,15,16,9,12,13,8,11,14,22,23,24,25,26/E:(6,7)(8,9)/rA:47nCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s8;s3d8;s4d5;s6d7;s9d10;;;s10;s15;s16;;s20;s11s14s21;d15;d16;s12s15;s13s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:4.7832,1.3699,0;4.7834,-.3651,0;.868,1.5138,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;2.6938,-.3125,0;1.736,1.0058,0;6.2962,.5025,0;;3.2858,.5023,0;7.7961,1.3686,0;-.8639,-1.5013,0;3.0028,-1.2636,0;8.7961,1.3686,0;-1.7292,-2.0025,0;3.5436,3.9323,0;3.2346,2.9813,0;2.6938,1.3169,0;7.2961,2.2346,0;.0029,-2,0;7.2962,.5025,0;-.8653,-.5013,0;4.5326,1.8025,0;4.5327,-.7978,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.8677,-.9978,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;8.7961,1.8686,0;8.7962,.8686,0;9.2961,1.3687,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;-2.1618,-2.2531,0;3.068,4.0868,0;4.0191,3.7778,0;3.6981,4.4078,0;3.7101,2.8268,0;2.759,3.1358,0;

Duplicates ChEBI35052

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35052.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35052.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35052.sdf

Formula	C₂₁H₂₁NO₄
MW	351.4
InChIKey	KSZGVNZSUJHOJA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	4.4872
PSA	57.53
MR	101.407
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.63133
PM7_Total_Energy_ev	-4230.27145
PM7_Electronic_Energy_ev	-32398.0006
PM7_Dipole_Debye	3.01368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.129
PM7_LUMO_Energy_ev	-0.3
PM7_COSMO_Area_square_ang	378.25
PM7_COSMO_Volue_cubic_ang	428.76
PM7_Electron_Affinity_ev	0.3
PM7_Ionization_Energy_ev	8.129
PM7_Energy_Gap_ev	7.829
PM7_Global_Hardness_ev	3.9145
PM7_Global_Softness_ev	0.2554604674926555
PM7_Chemical_Potential_ev	-4.2145
PM7_Electronigativity_ev	4.2145
PM7_Back_Donation_Energy_ev	-0.978625
PM7_Electrophilicity_ev	2.2687457210371695
OPENEYE_Name	[4-(5-acetoxy-1-ethyl-3-methyl-indol-2-yl)phenyl] acetate
SMILES	c1cc(ccc1c2c(c3cc(ccc3n2CC)OC(=O)C)C)OC(=O)C
Canonical_SMILES	CCn1c(c2ccc(cc2)OC(=O)C)c(c2c1ccc(c2)OC(=O)C)C
InChI	1/C21H21NO4/c1-5-22-20-11-10-18(26-15(4)24)12-19(20)13(2)21(22)16-6-8-17(9-7-16)25-14(3)23/h6-12H,5H2,1-4H3
InChI_3D	1S/C21H21NO4/c1-5-22-20-11-10-18(26-15(4)24)12-19(20)13(2)21(22)16-6-8-17(9-7-16)25-14(3)23/h6-12H,5H2,1-4H3
AuxInfo	1/0/N:20,17,18,19,21,1,2,4,5,6,3,7,10,15,16,9,12,13,8,11,14,22,23,24,25,26/E:(6,7)(8,9)/rA:47nCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s8;s3d8;s4d5;s6d7;s9d10;;;s10;s15;s16;;s20;s11s14s21;d15;d16;s12s15;s13s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:4.7832,1.3699,0;4.7834,-.3651,0;.868,1.5138,0;5.7884,1.3699,0;5.7886,-.3651,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;4.2858,.5024,0;2.6938,-.3125,0;1.736,1.0058,0;6.2962,.5025,0;;3.2858,.5023,0;7.7961,1.3686,0;-.8639,-1.5013,0;3.0028,-1.2636,0;8.7961,1.3686,0;-1.7292,-2.0025,0;3.5436,3.9323,0;3.2346,2.9813,0;2.6938,1.3169,0;7.2961,2.2346,0;.0029,-2,0;7.2962,.5025,0;-.8653,-.5013,0;4.5326,1.8025,0;4.5327,-.7978,0;.868,2.0138,0;6.0371,1.8037,0;6.0373,-.7988,0;-.4337,1.2545,0;.8677,-.9978,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;8.7961,1.8686,0;8.7962,.8686,0;9.2961,1.3687,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;-2.1618,-2.2531,0;3.068,4.0868,0;4.0191,3.7778,0;3.6981,4.4078,0;3.7101,2.8268,0;2.759,3.1358,0;
Duplicates	ChEBI35052
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35052.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35052.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35052.sdf