CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191115_t0 (2533399)

Formula C₂₅H₂₁N₃O₇

MW 475.46

InChIKey KYDANJHEGZBZJG-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 5.8891

PSA 132.48

MR 130.077

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.60885

PM7_Total_Energy_ev -5973.50641

PM7_Electronic_Energy_ev -47018.88614

PM7_Dipole_Debye 4.51356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.164

PM7_LUMO_Energy_ev -1.478

PM7_COSMO_Area_square_ang 481

PM7_COSMO_Volue_cubic_ang 532.83

PM7_Electron_Affinity_ev 1.478

PM7_Ionization_Energy_ev 9.164

PM7_Energy_Gap_ev 7.686

PM7_Global_Hardness_ev 3.843

PM7_Global_Softness_ev 0.2602133749674733

PM7_Chemical_Potential_ev -5.321

PM7_Electronigativity_ev 5.321

PM7_Back_Donation_Energy_ev -0.96075

PM7_Electrophilicity_ev 3.683715977101223

OPENEYE_Name (~{E})-1-[4-[(5-nitro-1,3-benzoxazol-2-yl)amino]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

SMILES c1cc(ccc1C(=O)C=Cc2cc(c(c(c2)OC)OC)OC)Nc3nc4cc(ccc4o3)[N+](=O)[O-]

Canonical_SMILES COc1cc(/C=C/C(=O)c2ccc(cc2)Nc2nc3c(o2)ccc(c3)[N](=O)O)cc(c1OC)OC

InChI 1/C25H21N3O7/c1-32-22-12-15(13-23(33-2)24(22)34-3)4-10-20(29)16-5-7-17(8-6-16)26-25-27-19-14-18(28(30)31)9-11-21(19)35-25/h4-14H,1-3H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H22N3O7/c1-32-22-12-15(13-23(33-2)24(22)34-3)4-10-20(29)16-5-7-17(8-6-16)26-25-27-19-14-18(28(30)31)9-11-21(19)35-25/h4-14H,1-3H3,(H,26,27)(H,30,31)/b10-4+

AuxInfo 1/1/N:23,24,25,20,1,2,3,4,5,21,6,7,8,9,11,10,13,14,12,22,15,16,17,18,19,27,26,28,30,29,31,33,34,35,32/E:(1,2)(5,6)(7,8)(12,13)(22,23)(30,31)(32,33)/F:m/E:m/CRV:28.5/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;s1d2;d7s8;s9;s3d4;s5d9;s6d12;s7;d8;d16s17;;s11;w20;s10s21;;;;s12d19;s13s19;s14;s28;d22;d28;s15s19;s16s23;s17s24;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s27;/rC:4.7911,-2.1076,0;6.2936,-1.24,0;4.2885,-1.2371,0;5.791,-.3695,0;0,1.0058,0;.868,1.5138,0;9.2887,-2.9719,0;9.2886,-1.2369,0;.868,-.4978,0;5.7912,-2.1046,0;8.7912,-2.1045,0;1.736,-.0012,0;4.7859,-.3636,0;;1.736,1.0058,0;10.2939,-2.9719,0;10.2938,-1.2369,0;10.8016,-2.1043,0;3.2858,.5023,0;7.7912,-2.1045,0;7.2912,-2.9706,0;6.2912,-2.9706,0;10.2889,-4.7039,0;11.7912,-.3663,0;12.3016,-2.9703,0;2.6938,-.3125,0;4.2858,.5024,0;-.8653,-.5013,0;-.8639,-1.5013,0;5.7913,-3.8367,0;-1.732,-.0025,0;2.6938,1.3169,0;10.7914,-3.8393,0;10.7912,-.3693,0;11.8016,-2.1043,0;4.5418,-2.541,0;6.7936,-1.2407,0;3.7885,-1.2386,0;6.0422,.0628,0;-.4337,1.2545,0;.868,2.0138,0;9.0381,-3.4046,0;9.0379,-.8043,0;.8677,-.9978,0;7.5411,-1.6715,0;7.5412,-3.4036,0;9.8566,-4.4527,0;10.7212,-4.9552,0;10.0376,-5.1362,0;11.7927,-.8663,0;11.7897,.1337,0;12.2912,-.3648,0;11.8686,-3.2203,0;12.7346,-2.7203,0;12.5516,-3.4033,0;4.5358,.9354,0;

Duplicates CHEMBL5191115_t0;CHEMBL5191115_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191115_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191115_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191115_t0.sdf

Formula	C₂₅H₂₁N₃O₇
MW	475.46
InChIKey	KYDANJHEGZBZJG-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	5.8891
PSA	132.48
MR	130.077
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.60885
PM7_Total_Energy_ev	-5973.50641
PM7_Electronic_Energy_ev	-47018.88614
PM7_Dipole_Debye	4.51356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.164
PM7_LUMO_Energy_ev	-1.478
PM7_COSMO_Area_square_ang	481
PM7_COSMO_Volue_cubic_ang	532.83
PM7_Electron_Affinity_ev	1.478
PM7_Ionization_Energy_ev	9.164
PM7_Energy_Gap_ev	7.686
PM7_Global_Hardness_ev	3.843
PM7_Global_Softness_ev	0.2602133749674733
PM7_Chemical_Potential_ev	-5.321
PM7_Electronigativity_ev	5.321
PM7_Back_Donation_Energy_ev	-0.96075
PM7_Electrophilicity_ev	3.683715977101223
OPENEYE_Name	(~{E})-1-[4-[(5-nitro-1,3-benzoxazol-2-yl)amino]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILES	c1cc(ccc1C(=O)C=Cc2cc(c(c(c2)OC)OC)OC)Nc3nc4cc(ccc4o3)[N+](=O)[O-]
Canonical_SMILES	COc1cc(/C=C/C(=O)c2ccc(cc2)Nc2nc3c(o2)ccc(c3)[N](=O)O)cc(c1OC)OC
InChI	1/C25H21N3O7/c1-32-22-12-15(13-23(33-2)24(22)34-3)4-10-20(29)16-5-7-17(8-6-16)26-25-27-19-14-18(28(30)31)9-11-21(19)35-25/h4-14H,1-3H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H22N3O7/c1-32-22-12-15(13-23(33-2)24(22)34-3)4-10-20(29)16-5-7-17(8-6-16)26-25-27-19-14-18(28(30)31)9-11-21(19)35-25/h4-14H,1-3H3,(H,26,27)(H,30,31)/b10-4+
AuxInfo	1/1/N:23,24,25,20,1,2,3,4,5,21,6,7,8,9,11,10,13,14,12,22,15,16,17,18,19,27,26,28,30,29,31,33,34,35,32/E:(1,2)(5,6)(7,8)(12,13)(22,23)(30,31)(32,33)/F:m/E:m/CRV:28.5/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;s1d2;d7s8;s9;s3d4;s5d9;s6d12;s7;d8;d16s17;;s11;w20;s10s21;;;;s12d19;s13s19;s14;s28;d22;d28;s15s19;s16s23;s17s24;s18s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s27;/rC:4.7911,-2.1076,0;6.2936,-1.24,0;4.2885,-1.2371,0;5.791,-.3695,0;0,1.0058,0;.868,1.5138,0;9.2887,-2.9719,0;9.2886,-1.2369,0;.868,-.4978,0;5.7912,-2.1046,0;8.7912,-2.1045,0;1.736,-.0012,0;4.7859,-.3636,0;;1.736,1.0058,0;10.2939,-2.9719,0;10.2938,-1.2369,0;10.8016,-2.1043,0;3.2858,.5023,0;7.7912,-2.1045,0;7.2912,-2.9706,0;6.2912,-2.9706,0;10.2889,-4.7039,0;11.7912,-.3663,0;12.3016,-2.9703,0;2.6938,-.3125,0;4.2858,.5024,0;-.8653,-.5013,0;-.8639,-1.5013,0;5.7913,-3.8367,0;-1.732,-.0025,0;2.6938,1.3169,0;10.7914,-3.8393,0;10.7912,-.3693,0;11.8016,-2.1043,0;4.5418,-2.541,0;6.7936,-1.2407,0;3.7885,-1.2386,0;6.0422,.0628,0;-.4337,1.2545,0;.868,2.0138,0;9.0381,-3.4046,0;9.0379,-.8043,0;.8677,-.9978,0;7.5411,-1.6715,0;7.5412,-3.4036,0;9.8566,-4.4527,0;10.7212,-4.9552,0;10.0376,-5.1362,0;11.7927,-.8663,0;11.7897,.1337,0;12.2912,-.3648,0;11.8686,-3.2203,0;12.7346,-2.7203,0;12.5516,-3.4033,0;4.5358,.9354,0;
Duplicates	CHEMBL5191115_t0;CHEMBL5191115_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191115_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191115_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191115_t0.sdf