CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10365_t1 (4722)

Formula C₂₀H₂₂N₂O₃

MW 338.41

InChIKey QFMNRAYIDITSCI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 4.2093

PSA 89.11

MR 100.063

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.66191

PM7_Total_Energy_ev -4011.39119

PM7_Electronic_Energy_ev -32411.96531

PM7_Dipole_Debye 6.75583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.369

PM7_LUMO_Energy_ev -0.243

PM7_COSMO_Area_square_ang 352.37

PM7_COSMO_Volue_cubic_ang 417.42

PM7_Electron_Affinity_ev 0.243

PM7_Ionization_Energy_ev 8.369

PM7_Energy_Gap_ev 8.126

PM7_Global_Hardness_ev 4.063

PM7_Global_Softness_ev 0.24612355402412012

PM7_Chemical_Potential_ev -4.306

PM7_Electronigativity_ev 4.306

PM7_Back_Donation_Energy_ev -1.01575

PM7_Electrophilicity_ev 2.281766674870785

OPENEYE_Name 1-[2,4-dihydroxy-5-[[4-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]methyl]-1~{H}-pyrrol-3-yl]ethanone

SMILES c1cc(c2c(c[nH]c2c1)Cc3c(c(c([nH]3)O)C(=O)C)O)CC=C(C)C

Canonical_SMILES CC(=CCc1cccc2c1c(c[nH]2)Cc1[nH]c(c(c1O)C(=O)C)O)C

InChI 1/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,21-22,24-25H,8-9H2,1-3H3

InChI_3D 1S/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,21-22,24-25H,8-9H2,1-3H3

AuxInfo 1/0/N:17,18,16,1,2,3,12,19,20,4,14,13,6,7,8,15,9,5,10,11,21,22,24,25,23/E:(1,2)/rA:47nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;s9;d9;;s9;d12;d10;s13;s14;s14;s6s12;s7s15;s4s8;s11s15;s11;d13;s10;s1;s2;s3;s4;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s25;/rC:0,1.0058,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;.868,-.4978,0;2.6938,-.3125,0;1.736,1.0058,0;4.497,-4.24,0;4.4957,-3.2385,0;3.5457,-4.5477,0;.867,-2.4978,0;5.3061,-4.8277,0;.0007,-2.9973,0;3.5435,-2.9279,0;6.2196,-4.4209,0;.0002,-3.9973,0;-.8651,-2.4969,0;.8675,-1.4978,0;3.2345,-1.9769,0;2.6938,1.3169,0;2.9538,-3.7412,0;3.2383,-5.4993,0;5.2016,-5.8222,0;5.3046,-2.6506,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;1.2998,-2.748,0;6.0162,-3.9642,0;6.423,-4.8777,0;6.6764,-4.2176,0;.5002,-3.9976,0;-.4998,-3.9971,0;-.0001,-4.4973,0;-1.1153,-2.9298,0;-.6149,-2.064,0;-1.298,-2.2467,0;1.3675,-1.4981,0;.3675,-1.4975,0;3.71,-1.8224,0;2.759,-2.1314,0;2.8483,1.7924,0;2.4538,-3.7427,0;3.5735,-5.8703,0;5.2523,-2.1533,0;

Duplicates ChEBI10365_t1;ChEBI17233_t1;ChEBI58067_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10365_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10365_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10365_t1.sdf

Formula	C₂₀H₂₂N₂O₃
MW	338.41
InChIKey	QFMNRAYIDITSCI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	4.2093
PSA	89.11
MR	100.063
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.66191
PM7_Total_Energy_ev	-4011.39119
PM7_Electronic_Energy_ev	-32411.96531
PM7_Dipole_Debye	6.75583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.369
PM7_LUMO_Energy_ev	-0.243
PM7_COSMO_Area_square_ang	352.37
PM7_COSMO_Volue_cubic_ang	417.42
PM7_Electron_Affinity_ev	0.243
PM7_Ionization_Energy_ev	8.369
PM7_Energy_Gap_ev	8.126
PM7_Global_Hardness_ev	4.063
PM7_Global_Softness_ev	0.24612355402412012
PM7_Chemical_Potential_ev	-4.306
PM7_Electronigativity_ev	4.306
PM7_Back_Donation_Energy_ev	-1.01575
PM7_Electrophilicity_ev	2.281766674870785
OPENEYE_Name	1-[2,4-dihydroxy-5-[[4-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]methyl]-1~{H}-pyrrol-3-yl]ethanone
SMILES	c1cc(c2c(c[nH]c2c1)Cc3c(c(c([nH]3)O)C(=O)C)O)CC=C(C)C
Canonical_SMILES	CC(=CCc1cccc2c1c(c[nH]2)Cc1[nH]c(c(c1O)C(=O)C)O)C
InChI	1/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,21-22,24-25H,8-9H2,1-3H3
InChI_3D	1S/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,21-22,24-25H,8-9H2,1-3H3
AuxInfo	1/0/N:17,18,16,1,2,3,12,19,20,4,14,13,6,7,8,15,9,5,10,11,21,22,24,25,23/E:(1,2)/rA:47nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;s9;d9;;s9;d12;d10;s13;s14;s14;s6s12;s7s15;s4s8;s11s15;s11;d13;s10;s1;s2;s3;s4;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s25;/rC:0,1.0058,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;.868,-.4978,0;2.6938,-.3125,0;1.736,1.0058,0;4.497,-4.24,0;4.4957,-3.2385,0;3.5457,-4.5477,0;.867,-2.4978,0;5.3061,-4.8277,0;.0007,-2.9973,0;3.5435,-2.9279,0;6.2196,-4.4209,0;.0002,-3.9973,0;-.8651,-2.4969,0;.8675,-1.4978,0;3.2345,-1.9769,0;2.6938,1.3169,0;2.9538,-3.7412,0;3.2383,-5.4993,0;5.2016,-5.8222,0;5.3046,-2.6506,0;-.4337,1.2545,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;1.2998,-2.748,0;6.0162,-3.9642,0;6.423,-4.8777,0;6.6764,-4.2176,0;.5002,-3.9976,0;-.4998,-3.9971,0;-.0001,-4.4973,0;-1.1153,-2.9298,0;-.6149,-2.064,0;-1.298,-2.2467,0;1.3675,-1.4981,0;.3675,-1.4975,0;3.71,-1.8224,0;2.759,-2.1314,0;2.8483,1.7924,0;2.4538,-3.7427,0;3.5735,-5.8703,0;5.2523,-2.1533,0;
Duplicates	ChEBI10365_t1;ChEBI17233_t1;ChEBI58067_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10365_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10365_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10365_t1.sdf