CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194616_p7 (2537241)

Formula C₂₅H₂₃N₂O₃

MW 399.47

InChIKey RDAVNIRMWDINCF-TZTLZDTBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 5.0267

PSA 55.76

MR 120.774

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.26752

PM7_Total_Energy_ev -4631.87248

PM7_Electronic_Energy_ev -41523.31846

PM7_Dipole_Debye 4.196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.381

PM7_LUMO_Energy_ev -3.879

PM7_COSMO_Area_square_ang 402.45

PM7_COSMO_Volue_cubic_ang 471.02

PM7_Electron_Affinity_ev 3.879

PM7_Ionization_Energy_ev 11.381

PM7_Energy_Gap_ev 7.502

PM7_Global_Hardness_ev 3.751

PM7_Global_Softness_ev 0.26659557451346305

PM7_Chemical_Potential_ev -7.63

PM7_Electronigativity_ev 7.63

PM7_Back_Donation_Energy_ev -0.93775

PM7_Electrophilicity_ev 7.7601839509464146

OPENEYE_Name ethyl (1~{R},13~{R},14~{R})-2-oxa-24-aza-14-azoniahexacyclo[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)CC[NH+]4C3C(=O)OCC

Canonical_SMILES CCOC(=O)[C@H]1c2ccc3c(c2O[C@H]2[N@@H+]1CCc1c2[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/p+1/fC25H23N2O3/h27H/q+1

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/p+1/t22-,24-/m1/s1

AuxInfo 1/1/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/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;2.25,-3.8971,0;

Duplicates CHEMBL5194616_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194616_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194616_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194616_p7.sdf

Formula	C₂₅H₂₃N₂O₃
MW	399.47
InChIKey	RDAVNIRMWDINCF-TZTLZDTBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	5.0267
PSA	55.76
MR	120.774
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.26752
PM7_Total_Energy_ev	-4631.87248
PM7_Electronic_Energy_ev	-41523.31846
PM7_Dipole_Debye	4.196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.381
PM7_LUMO_Energy_ev	-3.879
PM7_COSMO_Area_square_ang	402.45
PM7_COSMO_Volue_cubic_ang	471.02
PM7_Electron_Affinity_ev	3.879
PM7_Ionization_Energy_ev	11.381
PM7_Energy_Gap_ev	7.502
PM7_Global_Hardness_ev	3.751
PM7_Global_Softness_ev	0.26659557451346305
PM7_Chemical_Potential_ev	-7.63
PM7_Electronigativity_ev	7.63
PM7_Back_Donation_Energy_ev	-0.93775
PM7_Electrophilicity_ev	7.7601839509464146
OPENEYE_Name	ethyl (1~{R},13~{R},14~{R})-2-oxa-24-aza-14-azoniahexacyclo[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)CC[NH+]4C3C(=O)OCC
Canonical_SMILES	CCOC(=O)[C@H]1c2ccc3c(c2O[C@H]2[N@@H+]1CCc1c2[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/p+1/fC25H23N2O3/h27H/q+1
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/p+1/t22-,24-/m1/s1
AuxInfo	1/1/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/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;2.25,-3.8971,0;
Duplicates	CHEMBL5194616_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194616_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194616_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194616_p7.sdf