CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188539_s0_p7 (102845)

Formula C₂₃H₂₈N₃O₄

MW 410.49

InChIKey NUIKTBLZSPQGCP-FCDLRNMHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 2.744

PSA 94.22

MR 115.228

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.08437

PM7_Total_Energy_ev -4933.86795

PM7_Electronic_Energy_ev -41246.08569

PM7_Dipole_Debye 16.6173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.588

PM7_LUMO_Energy_ev -3.922

PM7_COSMO_Area_square_ang 447.32

PM7_COSMO_Volue_cubic_ang 496.78

PM7_Electron_Affinity_ev 3.922

PM7_Ionization_Energy_ev 10.588

PM7_Energy_Gap_ev 6.666

PM7_Global_Hardness_ev 3.333

PM7_Global_Softness_ev 0.3000300030003

PM7_Chemical_Potential_ev -7.255

PM7_Electronigativity_ev 7.255

PM7_Back_Donation_Energy_ev -0.83325

PM7_Electrophilicity_ev 7.896043354335434

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

SMILES c1cc(c2c(c1)C(CC2)[NH2+]CCO)c3nc(on3)c4ccc(c(c4)OCC)OCC

Canonical_SMILES OCC[NH2+][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/p+1/fC23H28N3O4/h24H/q+1

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/p+1/t19-/m0/s1

AuxInfo 1/1/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/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;2.5553,-4.7275,0;-5.3203,3.1709,0;-5.6589,.5362,0;3.4209,-5.2281,0;-1.0015,0,0;.3118,.9518,0;1.6896,-4.2269,0;-.5007,1.5426,0;4.2866,-5.7288,0;-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;2.305,-5.1603,0;2.8056,-4.2947,0;-5.8098,3.0689,0;-4.8308,3.2729,0;-5.8139,.0608,0;-5.5039,1.0116,0;3.6713,-4.7953,0;3.1706,-5.661,0;1.9399,-3.794,0;4.7198,-5.4791,0;1.4393,-4.6597,0;

Duplicates ChEBI188539_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188539_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188539_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188539_s0_p7.sdf

Formula	C₂₃H₂₈N₃O₄
MW	410.49
InChIKey	NUIKTBLZSPQGCP-FCDLRNMHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	2.744
PSA	94.22
MR	115.228
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.08437
PM7_Total_Energy_ev	-4933.86795
PM7_Electronic_Energy_ev	-41246.08569
PM7_Dipole_Debye	16.6173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.588
PM7_LUMO_Energy_ev	-3.922
PM7_COSMO_Area_square_ang	447.32
PM7_COSMO_Volue_cubic_ang	496.78
PM7_Electron_Affinity_ev	3.922
PM7_Ionization_Energy_ev	10.588
PM7_Energy_Gap_ev	6.666
PM7_Global_Hardness_ev	3.333
PM7_Global_Softness_ev	0.3000300030003
PM7_Chemical_Potential_ev	-7.255
PM7_Electronigativity_ev	7.255
PM7_Back_Donation_Energy_ev	-0.83325
PM7_Electrophilicity_ev	7.896043354335434
OPENEYE_Name	[(1~{S})-4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]indan-1-yl]-(2-hydroxyethyl)ammonium
SMILES	c1cc(c2c(c1)C(CC2)[NH2+]CCO)c3nc(on3)c4ccc(c(c4)OCC)OCC
Canonical_SMILES	OCC[NH2+][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/p+1/fC23H28N3O4/h24H/q+1
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/p+1/t19-/m0/s1
AuxInfo	1/1/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/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;2.5553,-4.7275,0;-5.3203,3.1709,0;-5.6589,.5362,0;3.4209,-5.2281,0;-1.0015,0,0;.3118,.9518,0;1.6896,-4.2269,0;-.5007,1.5426,0;4.2866,-5.7288,0;-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;2.305,-5.1603,0;2.8056,-4.2947,0;-5.8098,3.0689,0;-4.8308,3.2729,0;-5.8139,.0608,0;-5.5039,1.0116,0;3.6713,-4.7953,0;3.1706,-5.661,0;1.9399,-3.794,0;4.7198,-5.4791,0;1.4393,-4.6597,0;
Duplicates	ChEBI188539_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188539_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188539_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188539_s0_p7.sdf