CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199460_p7 (2542426)

Formula C₃₂H₂₄N₂O₆

MW 532.55

InChIKey OJIFAZRLXLNNKA-ZYMSVLFVNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.4

logP 5.85768

PSA 114.2

MR 153.826

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.92608

PM7_Total_Energy_ev -6394.01763

PM7_Electronic_Energy_ev -58804.54757

PM7_Dipole_Debye 19.67271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.301

PM7_LUMO_Energy_ev -1.923

PM7_COSMO_Area_square_ang 531.18

PM7_COSMO_Volue_cubic_ang 619.05

PM7_Electron_Affinity_ev 1.923

PM7_Ionization_Energy_ev 8.301

PM7_Energy_Gap_ev 6.378

PM7_Global_Hardness_ev 3.189

PM7_Global_Softness_ev 0.31357792411414237

PM7_Chemical_Potential_ev -5.112

PM7_Electronigativity_ev 5.112

PM7_Back_Donation_Energy_ev -0.79725

PM7_Electrophilicity_ev 4.097294449670743

OPENEYE_Name 1-[[4-[(3-cyanophenyl)methoxy]-2-(2-oxobenzo[h]chromen-4-yl)oxy-phenyl]methyl]azetidin-1-ium-3-carboxylate

SMILES C(#N)c1cccc(c1)COc2ccc(c(c2)Oc3c4ccc5ccccc5c4oc(=O)c3)C[NH+]6CC(C6)C(=O)[O-]

Canonical_SMILES N#Cc1cccc(c1)COc1ccc(c(c1)Oc1cc(=O)oc2c1ccc1c2cccc1)C[N@@H+]1C[C@@H](C1)C(=O)O

InChI 1/C32H24N2O6/c33-15-20-4-3-5-21(12-20)19-38-25-10-8-23(16-34-17-24(18-34)32(36)37)28(13-25)39-29-14-30(35)40-31-26-7-2-1-6-22(26)9-11-27(29)31/h1-14,24H,16-19H2,(H,36,37)/f/h34H

InChI_3D 1S/C32H24N2O6/c33-15-20-4-3-5-21(12-20)19-38-25-10-8-23(16-34-17-24(18-34)32(36)37)28(13-25)39-29-14-30(35)40-31-26-7-2-1-6-22(26)9-11-27(29)31/h1-14,24H,16-19H2,(H,36,37)/p+1

AuxInfo 1/1/N:2,3,4,5,10,6,7,11,8,12,9,13,14,24,1,31,28,29,32,15,19,16,20,30,22,17,18,23,25,26,21,27,33,34,35,36,38,40,39,37/E:(17,18)(36,37)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;;d8;s4;;d11;;;s1s5d13;d6s8;d7s16;s9;d10s13;s11;s17d18;s12d14;s14d20;;s18d24;s24;;;;s27s28s29;s20;s19;t1;s28s29s31;d26;d27;s21s26;s27;s23s25;s22s32;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s28;s28;s29;s29;s30;s31;s31;s32;s32;s34;/rC:5.3951,7.2149,0;-6.6077,2.4061,0;-6.6039,3.4185,0;3.6799,9.2326,0;4.5397,8.7219,0;-5.7321,1.8938,0;-5.7245,3.9185,0;-3.9853,1.8853,0;-3.1109,2.3878,0;2.8047,8.7383,0;1.8936,4.2403,0;1.8987,5.2404,0;3.6578,7.2276,0;.1637,5.2543,0;4.5331,7.7219,0;-4.8584,2.3994,0;-4.8545,3.4118,0;-3.1042,3.3991,0;2.7892,7.7333,0;1.019,3.7448,0;-3.9718,3.9078,0;1.0382,5.7498,0;.1496,4.2492,0;-2.2253,4.8983,0;-2.2349,3.8934,0;-3.093,5.4068,0;-.0051,-1,0;.0051,.9999,0;.9999,-.0051,0;;1.0139,2.7448,0;1.9184,7.2415,0;6.257,6.708,0;1.005,.9948,0;-3.0854,6.4068,0;-.8737,-1.4956,0;-3.9701,4.9105,0;.8584,-1.5044,0;-1.3729,3.3864,0;1.0477,6.7498,0;-7.0419,2.1581,0;-7.0356,3.6707,0;3.6854,9.7326,0;4.9751,8.9678,0;-5.7333,1.3938,0;-5.7219,4.4185,0;-3.9879,1.3853,0;-2.6789,2.136,0;2.3748,8.9937,0;2.3249,3.9875,0;2.3337,5.4869,0;3.6546,6.7276,0;-.2666,5.509,0;-1.7903,5.1448,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-.5,.0026,0;1.5139,2.7422,0;.5139,2.7473,0;1.6726,7.6769,0;2.1643,6.8062,0;1.505,.9922,0;

Duplicates CHEMBL5199460_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199460_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199460_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199460_p7.sdf

Formula	C₃₂H₂₄N₂O₆
MW	532.55
InChIKey	OJIFAZRLXLNNKA-ZYMSVLFVNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.4
logP	5.85768
PSA	114.2
MR	153.826
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.92608
PM7_Total_Energy_ev	-6394.01763
PM7_Electronic_Energy_ev	-58804.54757
PM7_Dipole_Debye	19.67271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.301
PM7_LUMO_Energy_ev	-1.923
PM7_COSMO_Area_square_ang	531.18
PM7_COSMO_Volue_cubic_ang	619.05
PM7_Electron_Affinity_ev	1.923
PM7_Ionization_Energy_ev	8.301
PM7_Energy_Gap_ev	6.378
PM7_Global_Hardness_ev	3.189
PM7_Global_Softness_ev	0.31357792411414237
PM7_Chemical_Potential_ev	-5.112
PM7_Electronigativity_ev	5.112
PM7_Back_Donation_Energy_ev	-0.79725
PM7_Electrophilicity_ev	4.097294449670743
OPENEYE_Name	1-[[4-[(3-cyanophenyl)methoxy]-2-(2-oxobenzo[h]chromen-4-yl)oxy-phenyl]methyl]azetidin-1-ium-3-carboxylate
SMILES	C(#N)c1cccc(c1)COc2ccc(c(c2)Oc3c4ccc5ccccc5c4oc(=O)c3)C[NH+]6CC(C6)C(=O)[O-]
Canonical_SMILES	N#Cc1cccc(c1)COc1ccc(c(c1)Oc1cc(=O)oc2c1ccc1c2cccc1)C[N@@H+]1C[C@@H](C1)C(=O)O
InChI	1/C32H24N2O6/c33-15-20-4-3-5-21(12-20)19-38-25-10-8-23(16-34-17-24(18-34)32(36)37)28(13-25)39-29-14-30(35)40-31-26-7-2-1-6-22(26)9-11-27(29)31/h1-14,24H,16-19H2,(H,36,37)/f/h34H
InChI_3D	1S/C32H24N2O6/c33-15-20-4-3-5-21(12-20)19-38-25-10-8-23(16-34-17-24(18-34)32(36)37)28(13-25)39-29-14-30(35)40-31-26-7-2-1-6-22(26)9-11-27(29)31/h1-14,24H,16-19H2,(H,36,37)/p+1
AuxInfo	1/1/N:2,3,4,5,10,6,7,11,8,12,9,13,14,24,1,31,28,29,32,15,19,16,20,30,22,17,18,23,25,26,21,27,33,34,35,36,38,40,39,37/E:(17,18)(36,37)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;;d8;s4;;d11;;;s1s5d13;d6s8;d7s16;s9;d10s13;s11;s17d18;s12d14;s14d20;;s18d24;s24;;;;s27s28s29;s20;s19;t1;s28s29s31;d26;d27;s21s26;s27;s23s25;s22s32;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s28;s28;s29;s29;s30;s31;s31;s32;s32;s34;/rC:5.3951,7.2149,0;-6.6077,2.4061,0;-6.6039,3.4185,0;3.6799,9.2326,0;4.5397,8.7219,0;-5.7321,1.8938,0;-5.7245,3.9185,0;-3.9853,1.8853,0;-3.1109,2.3878,0;2.8047,8.7383,0;1.8936,4.2403,0;1.8987,5.2404,0;3.6578,7.2276,0;.1637,5.2543,0;4.5331,7.7219,0;-4.8584,2.3994,0;-4.8545,3.4118,0;-3.1042,3.3991,0;2.7892,7.7333,0;1.019,3.7448,0;-3.9718,3.9078,0;1.0382,5.7498,0;.1496,4.2492,0;-2.2253,4.8983,0;-2.2349,3.8934,0;-3.093,5.4068,0;-.0051,-1,0;.0051,.9999,0;.9999,-.0051,0;;1.0139,2.7448,0;1.9184,7.2415,0;6.257,6.708,0;1.005,.9948,0;-3.0854,6.4068,0;-.8737,-1.4956,0;-3.9701,4.9105,0;.8584,-1.5044,0;-1.3729,3.3864,0;1.0477,6.7498,0;-7.0419,2.1581,0;-7.0356,3.6707,0;3.6854,9.7326,0;4.9751,8.9678,0;-5.7333,1.3938,0;-5.7219,4.4185,0;-3.9879,1.3853,0;-2.6789,2.136,0;2.3748,8.9937,0;2.3249,3.9875,0;2.3337,5.4869,0;3.6546,6.7276,0;-.2666,5.509,0;-1.7903,5.1448,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-.5,.0026,0;1.5139,2.7422,0;.5139,2.7473,0;1.6726,7.6769,0;2.1643,6.8062,0;1.505,.9922,0;
Duplicates	CHEMBL5199460_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199460_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199460_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199460_p7.sdf