CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189369 (103611)

Formula C₁₅H₁₉NO₄

MW 277.32

InChIKey BLYSKLWIPQGBES-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 1.5162

PSA 71.69

MR 75.9141

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.58919

PM7_Total_Energy_ev -3466.00929

PM7_Electronic_Energy_ev -24779.5338

PM7_Dipole_Debye 3.33313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.762

PM7_LUMO_Energy_ev -0.424

PM7_COSMO_Area_square_ang 294.46

PM7_COSMO_Volue_cubic_ang 335.94

PM7_Electron_Affinity_ev 0.424

PM7_Ionization_Energy_ev 8.762

PM7_Energy_Gap_ev 8.338

PM7_Global_Hardness_ev 4.169

PM7_Global_Softness_ev 0.23986567522187574

PM7_Chemical_Potential_ev -4.593

PM7_Electronigativity_ev 4.593

PM7_Back_Donation_Energy_ev -1.04225

PM7_Electrophilicity_ev 2.5300610458143438

OPENEYE_Name methyl 1-[(2~{S})-2,3-dihydroxy-1,1-dimethyl-propyl]indole-3-carboxylate

SMILES c1ccc2c(c1)c(cn2C(C)(C)C(CO)O)C(=O)OC

Canonical_SMILES OC[C@H](C(n1cc(c2c1cccc2)C(=O)OC)(C)C)O

InChI 1/C15H19NO4/c1-15(2,13(18)9-17)16-8-11(14(19)20-3)10-6-4-5-7-12(10)16/h4-8,13,17-18H,9H2,1-3H3

InChI_3D 1S/C15H19NO4/c1-15(2,13(18)9-17)16-8-11(14(19)20-3)10-6-4-5-7-12(10)16/h4-8,13,17-18H,9H2,1-3H3/t13-/m1/s1

AuxInfo 1/0/N:10,11,12,1,2,3,4,5,13,6,7,8,14,9,15,16,18,19,17,20/E:(1,2)/rA:39cCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;;;;s13;s10s11s14;s5s8s15;d9;s13;s14;s9s12;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s18;s19;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;4.1856,2.6722,0;2.2835,3.2903,0;2.6426,-2.9578,0;3.8526,4.8834,0;3.5436,3.9323,0;3.2346,2.9813,0;2.6938,1.3169,0;3.9809,-1.4715,0;4.1616,5.8344,0;4.4946,3.6233,0;2.3336,-2.0067,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.3401,3.1478,0;4.0311,2.1967,0;4.6612,2.5177,0;2.129,2.8147,0;2.438,3.7658,0;1.808,3.4448,0;2.167,-3.1122,0;3.1181,-2.8033,0;2.7971,-3.4333,0;3.377,5.0379,0;4.3281,4.7289,0;3.068,4.0868,0;3.827,6.206,0;4.8662,3.9579,0;

Duplicates ChEBI189369

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189369.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189369.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189369.sdf

Formula	C₁₅H₁₉NO₄
MW	277.32
InChIKey	BLYSKLWIPQGBES-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	1.5162
PSA	71.69
MR	75.9141
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.58919
PM7_Total_Energy_ev	-3466.00929
PM7_Electronic_Energy_ev	-24779.5338
PM7_Dipole_Debye	3.33313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.762
PM7_LUMO_Energy_ev	-0.424
PM7_COSMO_Area_square_ang	294.46
PM7_COSMO_Volue_cubic_ang	335.94
PM7_Electron_Affinity_ev	0.424
PM7_Ionization_Energy_ev	8.762
PM7_Energy_Gap_ev	8.338
PM7_Global_Hardness_ev	4.169
PM7_Global_Softness_ev	0.23986567522187574
PM7_Chemical_Potential_ev	-4.593
PM7_Electronigativity_ev	4.593
PM7_Back_Donation_Energy_ev	-1.04225
PM7_Electrophilicity_ev	2.5300610458143438
OPENEYE_Name	methyl 1-[(2~{S})-2,3-dihydroxy-1,1-dimethyl-propyl]indole-3-carboxylate
SMILES	c1ccc2c(c1)c(cn2C(C)(C)C(CO)O)C(=O)OC
Canonical_SMILES	OC[C@H](C(n1cc(c2c1cccc2)C(=O)OC)(C)C)O
InChI	1/C15H19NO4/c1-15(2,13(18)9-17)16-8-11(14(19)20-3)10-6-4-5-7-12(10)16/h4-8,13,17-18H,9H2,1-3H3
InChI_3D	1S/C15H19NO4/c1-15(2,13(18)9-17)16-8-11(14(19)20-3)10-6-4-5-7-12(10)16/h4-8,13,17-18H,9H2,1-3H3/t13-/m1/s1
AuxInfo	1/0/N:10,11,12,1,2,3,4,5,13,6,7,8,14,9,15,16,18,19,17,20/E:(1,2)/rA:39cCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;s7;;;;;s13;s10s11s14;s5s8s15;d9;s13;s14;s9s12;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s18;s19;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.0028,-1.2636,0;4.1856,2.6722,0;2.2835,3.2903,0;2.6426,-2.9578,0;3.8526,4.8834,0;3.5436,3.9323,0;3.2346,2.9813,0;2.6938,1.3169,0;3.9809,-1.4715,0;4.1616,5.8344,0;4.4946,3.6233,0;2.3336,-2.0067,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.3401,3.1478,0;4.0311,2.1967,0;4.6612,2.5177,0;2.129,2.8147,0;2.438,3.7658,0;1.808,3.4448,0;2.167,-3.1122,0;3.1181,-2.8033,0;2.7971,-3.4333,0;3.377,5.0379,0;4.3281,4.7289,0;3.068,4.0868,0;3.827,6.206,0;4.8662,3.9579,0;
Duplicates	ChEBI189369
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189369.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189369.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189369.sdf