CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188539_s0_p0 (102844)

Formula C₂₃H₂₇N₃O₄

MW 409.48

InChIKey NUIKTBLZSPQGCP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 4.1611

PSA 89.64

MR 113.971

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.10536

PM7_Total_Energy_ev -4926.66649

PM7_Electronic_Energy_ev -41046.2449

PM7_Dipole_Debye 4.52021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.942

PM7_LUMO_Energy_ev -0.997

PM7_COSMO_Area_square_ang 443.28

PM7_COSMO_Volue_cubic_ang 498.96

PM7_Electron_Affinity_ev 0.997

PM7_Ionization_Energy_ev 8.942

PM7_Energy_Gap_ev 7.945

PM7_Global_Hardness_ev 3.9725

PM7_Global_Softness_ev 0.2517306482064191

PM7_Chemical_Potential_ev -4.9695

PM7_Electronigativity_ev 4.9695

PM7_Back_Donation_Energy_ev -0.993125

PM7_Electrophilicity_ev 3.1083612649465073

OPENEYE_Name 2-[[(1~{S})-4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]indan-1-yl]amino]ethanol

SMILES c1cc(c2c(c1)C(CC2)NCCO)c3nc(on3)c4ccc(c(c4)OCC)OCC

Canonical_SMILES OCCN[C@H]1CCc2c1cccc2c1noc(n1)c1ccc(c(c1)OCC)OCC

InChI 1/C23H27N3O4/c1-3-28-20-11-8-15(14-21(20)29-4-2)23-25-22(26-30-23)18-7-5-6-17-16(18)9-10-19(17)24-12-13-27/h5-8,11,14,19,24,27H,3-4,9-10,12-13H2,1-2H3

InChI_3D 1S/C23H27N3O4/c1-3-28-20-11-8-15(14-21(20)29-4-2)23-25-22(26-30-23)18-7-5-6-17-16(18)9-10-19(17)24-12-13-27/h5-8,11,14,19,24,27H,3-4,9-10,12-13H2,1-2H3/t19-/m0/s1

AuxInfo 1/0/N:18,19,21,22,1,4,2,3,15,16,5,20,23,6,7,10,9,8,17,11,12,13,14,26,24,25,28,29,30,27/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s3d6;s2;d4;d8s9;s5;s6d11;s8;s7;s10;s15;s9s16;;;;s18;s19;s20;s13d14;d13;s17s20;s14s25;s23;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s28;/rC:2.1724,-1.5171,0;1.5818,-.703,0;-2.4689,2.2382,0;1.7682,-2.4379,0;-3.4188,2.551,0;-3.0069,.5886,0;-2.2592,1.2604,0;.5868,-.8097,0;.7673,-2.5366,0;.1759,-1.7214,0;-4.1665,1.8792,0;-3.9643,.8945,0;;-1.308,.9518,0;-.7822,-2.0319,0;-.7828,-3.0391,0;.1747,-3.3508,0;-5.5243,4.1499,0;-6.6096,.8462,0;1.6889,-5.2269,0;-5.3203,3.1709,0;-5.6589,.5362,0;1.6882,-6.2269,0;-1.0015,0,0;.3118,.9518,0;1.6896,-4.2269,0;-.5007,1.5426,0;1.6874,-7.2269,0;-5.1163,2.192,0;-4.7082,.2262,0;2.6696,-1.4637,0;1.7848,-.2461,0;-2.097,2.5724,0;2.0618,-2.8426,0;-3.5215,3.0403,0;-2.902,.0997,0;-1.2795,-2.0839,0;-.8858,-1.5428,0;-.8871,-3.5281,0;-1.2801,-2.9865,0;-.0289,-3.8074,0;-5.0348,4.2519,0;-6.0138,4.0479,0;-5.6263,4.6394,0;-6.4546,1.3216,0;-6.7647,.3708,0;-7.085,1.0012,0;2.1889,-5.2272,0;1.1889,-5.2265,0;-5.8098,3.0689,0;-4.8308,3.2729,0;-5.8139,.0608,0;-5.5039,1.0116,0;1.1882,-6.2265,0;2.1882,-6.2272,0;2.1228,-3.9772,0;1.2542,-7.4766,0;

Duplicates ChEBI188539_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188539_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188539_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188539_s0_p0.sdf

Formula	C₂₃H₂₇N₃O₄
MW	409.48
InChIKey	NUIKTBLZSPQGCP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	4.1611
PSA	89.64
MR	113.971
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.10536
PM7_Total_Energy_ev	-4926.66649
PM7_Electronic_Energy_ev	-41046.2449
PM7_Dipole_Debye	4.52021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.942
PM7_LUMO_Energy_ev	-0.997
PM7_COSMO_Area_square_ang	443.28
PM7_COSMO_Volue_cubic_ang	498.96
PM7_Electron_Affinity_ev	0.997
PM7_Ionization_Energy_ev	8.942
PM7_Energy_Gap_ev	7.945
PM7_Global_Hardness_ev	3.9725
PM7_Global_Softness_ev	0.2517306482064191
PM7_Chemical_Potential_ev	-4.9695
PM7_Electronigativity_ev	4.9695
PM7_Back_Donation_Energy_ev	-0.993125
PM7_Electrophilicity_ev	3.1083612649465073
OPENEYE_Name	2-[[(1~{S})-4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]indan-1-yl]amino]ethanol
SMILES	c1cc(c2c(c1)C(CC2)NCCO)c3nc(on3)c4ccc(c(c4)OCC)OCC
Canonical_SMILES	OCCN[C@H]1CCc2c1cccc2c1noc(n1)c1ccc(c(c1)OCC)OCC
InChI	1/C23H27N3O4/c1-3-28-20-11-8-15(14-21(20)29-4-2)23-25-22(26-30-23)18-7-5-6-17-16(18)9-10-19(17)24-12-13-27/h5-8,11,14,19,24,27H,3-4,9-10,12-13H2,1-2H3
InChI_3D	1S/C23H27N3O4/c1-3-28-20-11-8-15(14-21(20)29-4-2)23-25-22(26-30-23)18-7-5-6-17-16(18)9-10-19(17)24-12-13-27/h5-8,11,14,19,24,27H,3-4,9-10,12-13H2,1-2H3/t19-/m0/s1
AuxInfo	1/0/N:18,19,21,22,1,4,2,3,15,16,5,20,23,6,7,10,9,8,17,11,12,13,14,26,24,25,28,29,30,27/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s3d6;s2;d4;d8s9;s5;s6d11;s8;s7;s10;s15;s9s16;;;;s18;s19;s20;s13d14;d13;s17s20;s14s25;s23;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s28;/rC:2.1724,-1.5171,0;1.5818,-.703,0;-2.4689,2.2382,0;1.7682,-2.4379,0;-3.4188,2.551,0;-3.0069,.5886,0;-2.2592,1.2604,0;.5868,-.8097,0;.7673,-2.5366,0;.1759,-1.7214,0;-4.1665,1.8792,0;-3.9643,.8945,0;;-1.308,.9518,0;-.7822,-2.0319,0;-.7828,-3.0391,0;.1747,-3.3508,0;-5.5243,4.1499,0;-6.6096,.8462,0;1.6889,-5.2269,0;-5.3203,3.1709,0;-5.6589,.5362,0;1.6882,-6.2269,0;-1.0015,0,0;.3118,.9518,0;1.6896,-4.2269,0;-.5007,1.5426,0;1.6874,-7.2269,0;-5.1163,2.192,0;-4.7082,.2262,0;2.6696,-1.4637,0;1.7848,-.2461,0;-2.097,2.5724,0;2.0618,-2.8426,0;-3.5215,3.0403,0;-2.902,.0997,0;-1.2795,-2.0839,0;-.8858,-1.5428,0;-.8871,-3.5281,0;-1.2801,-2.9865,0;-.0289,-3.8074,0;-5.0348,4.2519,0;-6.0138,4.0479,0;-5.6263,4.6394,0;-6.4546,1.3216,0;-6.7647,.3708,0;-7.085,1.0012,0;2.1889,-5.2272,0;1.1889,-5.2265,0;-5.8098,3.0689,0;-4.8308,3.2729,0;-5.8139,.0608,0;-5.5039,1.0116,0;1.1882,-6.2265,0;2.1882,-6.2272,0;2.1228,-3.9772,0;1.2542,-7.4766,0;
Duplicates	ChEBI188539_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188539_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188539_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188539_s0_p0.sdf