CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188102_p0 (2530044)

Formula C₂₅H₂₂N₂O₃

MW 398.46

InChIKey IEOJOJNDBBZVNR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 4.8125

PSA 54.56

MR 119.812

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.53535

PM7_Total_Energy_ev -4624.9473

PM7_Electronic_Energy_ev -40785.33226

PM7_Dipole_Debye 1.88978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.307

PM7_LUMO_Energy_ev -0.895

PM7_COSMO_Area_square_ang 399.09

PM7_COSMO_Volue_cubic_ang 462.86

PM7_Electron_Affinity_ev 0.895

PM7_Ionization_Energy_ev 8.307

PM7_Energy_Gap_ev 7.412

PM7_Global_Hardness_ev 3.706

PM7_Global_Softness_ev 0.26983270372369134

PM7_Chemical_Potential_ev -4.601

PM7_Electronigativity_ev 4.601

PM7_Back_Donation_Energy_ev -0.9265

PM7_Electrophilicity_ev 2.856071370750135

OPENEYE_Name ethyl (1~{R},2~{R},14~{R})-13-oxa-1,16-diazahexacyclo[12.11.0.0^{3,12}.0^{4,9}.0^{15,23}.0^{17,22}]pentacosa-3(12),4,6,8,10,15(23),17,19,21-nonaene-2-carboxylate

SMILES c1ccc2c(c1)ccc3c2C(N4CCc5c6ccccc6[nH]c5C4O3)C(=O)OCC

Canonical_SMILES CCOC(=O)[C@@H]1N2CCc3c([C@H]2Oc2c1c1ccccc1cc2)[nH]c1c3cccc1

InChI 1/C25H22N2O3/c1-2-29-25(28)23-21-16-8-4-3-7-15(16)11-12-20(21)30-24-22-18(13-14-27(23)24)17-9-5-6-10-19(17)26-22/h3-12,23-24,26H,2,13-14H2,1H3

InChI_3D 1S/C25H22N2O3/c1-2-29-25(28)23-21-16-8-4-3-7-15(16)11-12-20(21)30-24-22-18(13-14-27(23)24)17-9-5-6-10-19(17)26-22/h3-12,23-24,26H,2,13-14H2,1H3/t23-,24-/m1/s1

AuxInfo 1/0/N:24,25,1,2,3,4,5,6,7,9,8,10,20,21,11,12,13,15,16,17,14,18,22,23,19,26,27,28,30,29/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4;d8;d5s8;d6s11;d7;s12;s13;d9s13;s10d14;d15;;s15;s20;s14s19;s18;;s24;s16s18;s21s22s23;d19;s17s23;s19s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s26;/rC:;-.5,.866,0;3.8736,8.3876,0;4.7872,7.9809,0;1,0,0;0,1.7321,0;3.0646,7.7998,0;2.5,.866,0;4.8917,6.9864,0;3,1.732,0;1.5,.866,0;1,1.7321,0;3.1691,6.8053,0;1.5,2.5981,0;2.5,6.0622,0;4.0827,6.3986,0;2.5,2.5981,0;3,5.1962,0;.234,2.8213,0;1.5,6.0622,0;1,5.1962,0;1,3.4641,0;2.5,4.3301,0;-1.053,5.1329,0;-.8794,4.1481,0;3.9781,5.4041,0;1.5,4.3301,0;.4076,1.8365,0;3,3.4641,0;-.7057,3.1633,0;-.25,-.433,0;-1,.866,0;3.8214,8.8849,0;5.1917,8.2748,0;1.25,-.433,0;-.25,2.1651,0;2.6078,8.0032,0;2.75,.433,0;5.3485,6.783,0;3.5,1.732,0;1.0302,6.2332,0;1.5868,6.5546,0;.617,4.8748,0;.617,5.5175,0;.617,3.7855,0;3,4.3301,0;-.5606,5.2198,0;-1.5454,5.0461,0;-1.1399,5.6254,0;-.387,4.235,0;-1.3718,4.0613,0;4.3497,5.0695,0;

Duplicates CHEMBL5188102_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188102_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188102_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188102_p0.sdf

Formula	C₂₅H₂₂N₂O₃
MW	398.46
InChIKey	IEOJOJNDBBZVNR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	4.8125
PSA	54.56
MR	119.812
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.53535
PM7_Total_Energy_ev	-4624.9473
PM7_Electronic_Energy_ev	-40785.33226
PM7_Dipole_Debye	1.88978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.307
PM7_LUMO_Energy_ev	-0.895
PM7_COSMO_Area_square_ang	399.09
PM7_COSMO_Volue_cubic_ang	462.86
PM7_Electron_Affinity_ev	0.895
PM7_Ionization_Energy_ev	8.307
PM7_Energy_Gap_ev	7.412
PM7_Global_Hardness_ev	3.706
PM7_Global_Softness_ev	0.26983270372369134
PM7_Chemical_Potential_ev	-4.601
PM7_Electronigativity_ev	4.601
PM7_Back_Donation_Energy_ev	-0.9265
PM7_Electrophilicity_ev	2.856071370750135
OPENEYE_Name	ethyl (1~{R},2~{R},14~{R})-13-oxa-1,16-diazahexacyclo[12.11.0.0^{3,12}.0^{4,9}.0^{15,23}.0^{17,22}]pentacosa-3(12),4,6,8,10,15(23),17,19,21-nonaene-2-carboxylate
SMILES	c1ccc2c(c1)ccc3c2C(N4CCc5c6ccccc6[nH]c5C4O3)C(=O)OCC
Canonical_SMILES	CCOC(=O)[C@@H]1N2CCc3c([C@H]2Oc2c1c1ccccc1cc2)[nH]c1c3cccc1
InChI	1/C25H22N2O3/c1-2-29-25(28)23-21-16-8-4-3-7-15(16)11-12-20(21)30-24-22-18(13-14-27(23)24)17-9-5-6-10-19(17)26-22/h3-12,23-24,26H,2,13-14H2,1H3
InChI_3D	1S/C25H22N2O3/c1-2-29-25(28)23-21-16-8-4-3-7-15(16)11-12-20(21)30-24-22-18(13-14-27(23)24)17-9-5-6-10-19(17)26-22/h3-12,23-24,26H,2,13-14H2,1H3/t23-,24-/m1/s1
AuxInfo	1/0/N:24,25,1,2,3,4,5,6,7,9,8,10,20,21,11,12,13,15,16,17,14,18,22,23,19,26,27,28,30,29/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4;d8;d5s8;d6s11;d7;s12;s13;d9s13;s10d14;d15;;s15;s20;s14s19;s18;;s24;s16s18;s21s22s23;d19;s17s23;s19s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s26;/rC:;-.5,.866,0;3.8736,8.3876,0;4.7872,7.9809,0;1,0,0;0,1.7321,0;3.0646,7.7998,0;2.5,.866,0;4.8917,6.9864,0;3,1.732,0;1.5,.866,0;1,1.7321,0;3.1691,6.8053,0;1.5,2.5981,0;2.5,6.0622,0;4.0827,6.3986,0;2.5,2.5981,0;3,5.1962,0;.234,2.8213,0;1.5,6.0622,0;1,5.1962,0;1,3.4641,0;2.5,4.3301,0;-1.053,5.1329,0;-.8794,4.1481,0;3.9781,5.4041,0;1.5,4.3301,0;.4076,1.8365,0;3,3.4641,0;-.7057,3.1633,0;-.25,-.433,0;-1,.866,0;3.8214,8.8849,0;5.1917,8.2748,0;1.25,-.433,0;-.25,2.1651,0;2.6078,8.0032,0;2.75,.433,0;5.3485,6.783,0;3.5,1.732,0;1.0302,6.2332,0;1.5868,6.5546,0;.617,4.8748,0;.617,5.5175,0;.617,3.7855,0;3,4.3301,0;-.5606,5.2198,0;-1.5454,5.0461,0;-1.1399,5.6254,0;-.387,4.235,0;-1.3718,4.0613,0;4.3497,5.0695,0;
Duplicates	CHEMBL5188102_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188102_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188102_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188102_p0.sdf