CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110076 (10863)

Formula C₃₀H₂₁N₃O₅

MW 503.51

InChIKey TZKHNAIXPXYEML-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.51

logP 6.2304

PSA 112.74

MR 146.47

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.69052

PM7_Total_Energy_ev -6001.61558

PM7_Electronic_Energy_ev -52039.05149

PM7_Dipole_Debye 1.58399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.179

PM7_LUMO_Energy_ev -1.926

PM7_COSMO_Area_square_ang 498.9

PM7_COSMO_Volue_cubic_ang 554.66

PM7_Electron_Affinity_ev 1.926

PM7_Ionization_Energy_ev 8.179

PM7_Energy_Gap_ev 6.253

PM7_Global_Hardness_ev 3.1265

PM7_Global_Softness_ev 0.31984647369262753

PM7_Chemical_Potential_ev -5.0525

PM7_Electronigativity_ev 5.0525

PM7_Back_Donation_Energy_ev -0.781625

PM7_Electrophilicity_ev 4.082481408923717

OPENEYE_Name 2-[4-(ethylamino)-3-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxo-isoindoline-5-carboxylic acid

SMILES c1ccc(cc1)c2ccc3c(c2)nc(o3)c4cc(ccc4NCC)N5C(=O)c6ccc(cc6C5=O)C(=O)O

Canonical_SMILES CCNc1ccc(cc1c1oc2c(n1)cc(cc2)c1ccccc1)N1C(=O)c2c(C1=O)cc(cc2)C(=O)O

InChI 1/C30H21N3O5/c1-2-31-24-12-10-20(33-28(34)21-11-8-19(30(36)37)14-22(21)29(33)35)16-23(24)27-32-25-15-18(9-13-26(25)38-27)17-6-4-3-5-7-17/h3-16,31H,2H2,1H3,(H,36,37)/f/h36H

InChI_3D 1S/C30H21N3O5/c1-2-31-24-12-10-20(33-28(34)21-11-8-19(30(36)37)14-22(21)29(33)35)16-23(24)27-32-25-15-18(9-13-26(25)38-27)17-6-4-3-5-7-17/h3-16,31H,2H2,1H3,(H,36,37)

AuxInfo 1/1/N:29,30,1,2,3,4,5,8,6,9,7,10,11,14,12,13,15,16,20,22,18,19,17,23,21,24,25,26,27,28,33,31,32,34,35,36,38,37/E:(4,5)(6,7)(36,37)/F:29,30,1,2,3,4,5,8,6,9,7,10,11,14,12,13,15,16,20,22,18,19,17,23,21,24,25,26,27,28,33,31,32,34,35,38,36,37/E:(4,5)(6,7)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d7;;d9;d6;;;;d4s5;s6d12s15;s13;s7;s14d18;s8d14;s12;s9d13;s10d17;s11d21;s17;s18;s19;s20;;s29;s21d25;s22s26s27;s23s30;d26;d27;d28;s24s25;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s29;s30;s30;s33;s38;/rC:-2.6049,-1.509,0;-2.6093,-.5089,0;-1.7396,-2.0102,0;-1.7395,-.0051,0;-.8698,-1.5064,0;0,1.0058,0;8.3638,-2.8311,0;8.3551,-3.8367,0;6.2909,.4935,0;5.7909,1.3655,0;.868,1.5138,0;.868,-.4978,0;4.7859,-.3696,0;6.6188,-3.832,0;-.8653,-.5013,0;;4.2858,.5024,0;7.4913,-2.3309,0;6.6177,-2.8319,0;7.4826,-4.3372,0;1.736,-.0012,0;5.7859,-.3696,0;4.7858,1.3743,0;1.736,1.0058,0;3.2858,.5023,0;7.2846,-1.3453,0;5.8712,-2.156,0;7.4784,-5.3372,0;5.2933,3.971,0;4.7908,3.1064,0;2.6938,-.3125,0;6.2834,-1.2371,0;4.2883,2.2418,0;7.9558,-.604,0;4.8924,-2.3612,0;8.3423,-5.8408,0;2.6938,1.3169,0;6.6102,-5.8335,0;-3.0376,-1.7596,0;-3.043,-.2602,0;-1.7396,-2.5102,0;-1.7416,.4949,0;-.4371,-1.757,0;-.4337,1.2545,0;8.7975,-2.5823,0;8.7866,-4.0892,0;6.7909,.4914,0;6.0434,1.7971,0;.868,2.0138,0;.8677,-.9978,0;4.5353,-.8023,0;6.1853,-4.081,0;5.7256,3.7197,0;4.861,4.2222,0;5.5445,4.4033,0;4.3585,3.3576,0;5.223,2.8551,0;3.7883,2.2433,0;6.6081,-6.3335,0;

Duplicates CHEMBL110076

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110076.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110076.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110076.sdf

Formula	C₃₀H₂₁N₃O₅
MW	503.51
InChIKey	TZKHNAIXPXYEML-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.51
logP	6.2304
PSA	112.74
MR	146.47
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.69052
PM7_Total_Energy_ev	-6001.61558
PM7_Electronic_Energy_ev	-52039.05149
PM7_Dipole_Debye	1.58399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.179
PM7_LUMO_Energy_ev	-1.926
PM7_COSMO_Area_square_ang	498.9
PM7_COSMO_Volue_cubic_ang	554.66
PM7_Electron_Affinity_ev	1.926
PM7_Ionization_Energy_ev	8.179
PM7_Energy_Gap_ev	6.253
PM7_Global_Hardness_ev	3.1265
PM7_Global_Softness_ev	0.31984647369262753
PM7_Chemical_Potential_ev	-5.0525
PM7_Electronigativity_ev	5.0525
PM7_Back_Donation_Energy_ev	-0.781625
PM7_Electrophilicity_ev	4.082481408923717
OPENEYE_Name	2-[4-(ethylamino)-3-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]-1,3-dioxo-isoindoline-5-carboxylic acid
SMILES	c1ccc(cc1)c2ccc3c(c2)nc(o3)c4cc(ccc4NCC)N5C(=O)c6ccc(cc6C5=O)C(=O)O
Canonical_SMILES	CCNc1ccc(cc1c1oc2c(n1)cc(cc2)c1ccccc1)N1C(=O)c2c(C1=O)cc(cc2)C(=O)O
InChI	1/C30H21N3O5/c1-2-31-24-12-10-20(33-28(34)21-11-8-19(30(36)37)14-22(21)29(33)35)16-23(24)27-32-25-15-18(9-13-26(25)38-27)17-6-4-3-5-7-17/h3-16,31H,2H2,1H3,(H,36,37)/f/h36H
InChI_3D	1S/C30H21N3O5/c1-2-31-24-12-10-20(33-28(34)21-11-8-19(30(36)37)14-22(21)29(33)35)16-23(24)27-32-25-15-18(9-13-26(25)38-27)17-6-4-3-5-7-17/h3-16,31H,2H2,1H3,(H,36,37)
AuxInfo	1/1/N:29,30,1,2,3,4,5,8,6,9,7,10,11,14,12,13,15,16,20,22,18,19,17,23,21,24,25,26,27,28,33,31,32,34,35,36,38,37/E:(4,5)(6,7)(36,37)/F:29,30,1,2,3,4,5,8,6,9,7,10,11,14,12,13,15,16,20,22,18,19,17,23,21,24,25,26,27,28,33,31,32,34,35,38,36,37/E:(4,5)(6,7)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d7;;d9;d6;;;;d4s5;s6d12s15;s13;s7;s14d18;s8d14;s12;s9d13;s10d17;s11d21;s17;s18;s19;s20;;s29;s21d25;s22s26s27;s23s30;d26;d27;d28;s24s25;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s29;s29;s29;s30;s30;s33;s38;/rC:-2.6049,-1.509,0;-2.6093,-.5089,0;-1.7396,-2.0102,0;-1.7395,-.0051,0;-.8698,-1.5064,0;0,1.0058,0;8.3638,-2.8311,0;8.3551,-3.8367,0;6.2909,.4935,0;5.7909,1.3655,0;.868,1.5138,0;.868,-.4978,0;4.7859,-.3696,0;6.6188,-3.832,0;-.8653,-.5013,0;;4.2858,.5024,0;7.4913,-2.3309,0;6.6177,-2.8319,0;7.4826,-4.3372,0;1.736,-.0012,0;5.7859,-.3696,0;4.7858,1.3743,0;1.736,1.0058,0;3.2858,.5023,0;7.2846,-1.3453,0;5.8712,-2.156,0;7.4784,-5.3372,0;5.2933,3.971,0;4.7908,3.1064,0;2.6938,-.3125,0;6.2834,-1.2371,0;4.2883,2.2418,0;7.9558,-.604,0;4.8924,-2.3612,0;8.3423,-5.8408,0;2.6938,1.3169,0;6.6102,-5.8335,0;-3.0376,-1.7596,0;-3.043,-.2602,0;-1.7396,-2.5102,0;-1.7416,.4949,0;-.4371,-1.757,0;-.4337,1.2545,0;8.7975,-2.5823,0;8.7866,-4.0892,0;6.7909,.4914,0;6.0434,1.7971,0;.868,2.0138,0;.8677,-.9978,0;4.5353,-.8023,0;6.1853,-4.081,0;5.7256,3.7197,0;4.861,4.2222,0;5.5445,4.4033,0;4.3585,3.3576,0;5.223,2.8551,0;3.7883,2.2433,0;6.6081,-6.3335,0;
Duplicates	CHEMBL110076
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110076.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110076.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110076.sdf