CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194616_p0 (2537240)

Formula C₂₅H₂₂N₂O₃

MW 398.46

InChIKey RDAVNIRMWDINCF-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 -25.652

PM7_Total_Energy_ev -4624.96852

PM7_Electronic_Energy_ev -40692.59264

PM7_Dipole_Debye 1.19256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.339

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 403.52

PM7_COSMO_Volue_cubic_ang 463.71

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 8.339

PM7_Energy_Gap_ev 7.679

PM7_Global_Hardness_ev 3.8395

PM7_Global_Softness_ev 0.2604505795025394

PM7_Chemical_Potential_ev -4.4995

PM7_Electronigativity_ev 4.4995

PM7_Back_Donation_Energy_ev -0.959875

PM7_Electrophilicity_ev 2.636476136215653

OPENEYE_Name ethyl (1~{R},13~{R},14~{R})-2-oxa-14,24-diazahexacyclo[12.11.0.0^{3,12}.0^{4,9}.0^{17,25}.0^{18,23}]pentacosa-3(12),4,6,8,10,17(25),18,20,22-nonaene-13-carboxylate

SMILES c1ccc2c(c1)ccc3c2OC4c5c(c6ccccc6[nH]5)CCN4C3C(=O)OCC

Canonical_SMILES CCOC(=O)[C@H]1c2ccc3c(c2O[C@H]2N1CCc1c2[nH]c2c1cccc2)cccc3

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

InChI_3D 1S/C25H22N2O3/c1-2-29-25(28)22-19-12-11-15-7-3-4-8-16(15)23(19)30-24-21-18(13-14-27(22)24)17-9-5-6-10-20(17)26-21/h3-12,22,24,26H,2,13-14H2,1H3/t22-,24-/m1/s1

AuxInfo 1/0/N:24,25,1,2,3,4,5,6,7,10,8,9,20,21,11,12,13,15,14,16,18,22,17,23,19,26,27,28,30,29/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;s4;d5s8;d6s11;d7;s9;s13;d10s13;s12d14;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;.1264,-8.3876,0;-.7872,-7.9809,0;1,0,0;0,-1.7321,0;.9354,-7.7998,0;2.5,-.866,0;3,-1.7321,0;-.8917,-6.9864,0;1.5,-.866,0;1,-1.7321,0;.8309,-6.8053,0;2.5,-2.5981,0;1.5,-6.0622,0;-.0827,-6.3986,0;1.5,-2.5981,0;1,-5.1962,0;4.3406,-2.3392,0;2.5,-6.0622,0;3,-5.1962,0;3,-3.4641,0;1.5,-4.3301,0;6.8124,-1.3957,0;6.0463,-2.0385,0;.0219,-5.4041,0;2.5,-4.3301,0;4.1669,-1.3544,0;1,-3.4641,0;5.2803,-2.6812,0;-.25,.433,0;-1,-.866,0;.1786,-8.8849,0;-1.1917,-8.2748,0;1.25,.433,0;-.25,-2.1651,0;1.3922,-8.0032,0;2.75,-.433,0;3.5,-1.7321,0;-1.3485,-6.783,0;2.9698,-6.2332,0;2.4132,-6.5546,0;3.383,-4.8748,0;3.383,-5.5175,0;3.383,-3.7855,0;1,-4.3301,0;7.1337,-1.7787,0;6.491,-1.0126,0;7.1954,-1.0743,0;5.7249,-1.6554,0;6.3677,-2.4215,0;-.3497,-5.0695,0;

Duplicates CHEMBL5194616_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194616_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194616_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194616_p0.sdf

Formula	C₂₅H₂₂N₂O₃
MW	398.46
InChIKey	RDAVNIRMWDINCF-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	-25.652
PM7_Total_Energy_ev	-4624.96852
PM7_Electronic_Energy_ev	-40692.59264
PM7_Dipole_Debye	1.19256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.339
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	403.52
PM7_COSMO_Volue_cubic_ang	463.71
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	8.339
PM7_Energy_Gap_ev	7.679
PM7_Global_Hardness_ev	3.8395
PM7_Global_Softness_ev	0.2604505795025394
PM7_Chemical_Potential_ev	-4.4995
PM7_Electronigativity_ev	4.4995
PM7_Back_Donation_Energy_ev	-0.959875
PM7_Electrophilicity_ev	2.636476136215653
OPENEYE_Name	ethyl (1~{R},13~{R},14~{R})-2-oxa-14,24-diazahexacyclo[12.11.0.0^{3,12}.0^{4,9}.0^{17,25}.0^{18,23}]pentacosa-3(12),4,6,8,10,17(25),18,20,22-nonaene-13-carboxylate
SMILES	c1ccc2c(c1)ccc3c2OC4c5c(c6ccccc6[nH]5)CCN4C3C(=O)OCC
Canonical_SMILES	CCOC(=O)[C@H]1c2ccc3c(c2O[C@H]2N1CCc1c2[nH]c2c1cccc2)cccc3
InChI	1/C25H22N2O3/c1-2-29-25(28)22-19-12-11-15-7-3-4-8-16(15)23(19)30-24-21-18(13-14-27(22)24)17-9-5-6-10-20(17)26-21/h3-12,22,24,26H,2,13-14H2,1H3
InChI_3D	1S/C25H22N2O3/c1-2-29-25(28)22-19-12-11-15-7-3-4-8-16(15)23(19)30-24-21-18(13-14-27(22)24)17-9-5-6-10-20(17)26-21/h3-12,22,24,26H,2,13-14H2,1H3/t22-,24-/m1/s1
AuxInfo	1/0/N:24,25,1,2,3,4,5,6,7,10,8,9,20,21,11,12,13,15,14,16,18,22,17,23,19,26,27,28,30,29/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;s4;d5s8;d6s11;d7;s9;s13;d10s13;s12d14;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;.1264,-8.3876,0;-.7872,-7.9809,0;1,0,0;0,-1.7321,0;.9354,-7.7998,0;2.5,-.866,0;3,-1.7321,0;-.8917,-6.9864,0;1.5,-.866,0;1,-1.7321,0;.8309,-6.8053,0;2.5,-2.5981,0;1.5,-6.0622,0;-.0827,-6.3986,0;1.5,-2.5981,0;1,-5.1962,0;4.3406,-2.3392,0;2.5,-6.0622,0;3,-5.1962,0;3,-3.4641,0;1.5,-4.3301,0;6.8124,-1.3957,0;6.0463,-2.0385,0;.0219,-5.4041,0;2.5,-4.3301,0;4.1669,-1.3544,0;1,-3.4641,0;5.2803,-2.6812,0;-.25,.433,0;-1,-.866,0;.1786,-8.8849,0;-1.1917,-8.2748,0;1.25,.433,0;-.25,-2.1651,0;1.3922,-8.0032,0;2.75,-.433,0;3.5,-1.7321,0;-1.3485,-6.783,0;2.9698,-6.2332,0;2.4132,-6.5546,0;3.383,-4.8748,0;3.383,-5.5175,0;3.383,-3.7855,0;1,-4.3301,0;7.1337,-1.7787,0;6.491,-1.0126,0;7.1954,-1.0743,0;5.7249,-1.6554,0;6.3677,-2.4215,0;-.3497,-5.0695,0;
Duplicates	CHEMBL5194616_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194616_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194616_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194616_p0.sdf