CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112405_p0 (13600)

Formula C₂₇H₂₆N₆O₄

MW 498.54

InChIKey WCVIVPSKPGDXAW-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 4.5274

PSA 112.66

MR 143.06

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.14559

PM7_Total_Energy_ev -5962.0807

PM7_Electronic_Energy_ev -56100.43989

PM7_Dipole_Debye 7.94231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.124

PM7_LUMO_Energy_ev -0.613

PM7_COSMO_Area_square_ang 473.52

PM7_COSMO_Volue_cubic_ang 582.19

PM7_Electron_Affinity_ev 0.613

PM7_Ionization_Energy_ev 8.124

PM7_Energy_Gap_ev 7.511

PM7_Global_Hardness_ev 3.7555

PM7_Global_Softness_ev 0.26627612834509384

PM7_Chemical_Potential_ev -4.3685

PM7_Electronigativity_ev 4.3685

PM7_Back_Donation_Energy_ev -0.938875

PM7_Electrophilicity_ev 2.5407791572360536

OPENEYE_Name ~{N}-methyl-2-morpholino-~{N}-[2-[2-[(3-oxazol-5-yl-1~{H}-indol-6-yl)amino]oxazol-5-yl]phenyl]acetamide

SMILES c1ccc(c(c1)c2cnc(o2)Nc3ccc4c(c[nH]c4c3)c5cnco5)N(C(=O)CN6CCOCC6)C

Canonical_SMILES CN(c1ccccc1c1cnc(o1)Nc1ccc2c(c1)[nH]cc2c1ocnc1)C(=O)CN1CCOCC1

InChI 1/C27H26N6O4/c1-32(26(34)16-33-8-10-35-11-9-33)23-5-3-2-4-20(23)25-15-30-27(37-25)31-18-6-7-19-21(13-29-22(19)12-18)24-14-28-17-36-24/h2-7,12-15,17,29H,8-11,16H2,1H3,(H,30,31)/f/h31H

InChI_3D 1S/C27H26N6O4/c1-32(26(34)16-33-8-10-35-11-9-33)23-5-3-2-4-20(23)25-15-30-27(37-25)31-18-6-7-19-21(13-29-22(19)12-18)24-14-28-17-36-24/h2-7,12-15,17,29H,8-11,16H2,1H3,(H,30,31)

AuxInfo 1/1/N:26,1,2,4,5,6,3,22,23,24,25,7,10,8,9,27,11,16,12,13,14,15,17,18,19,21,20,28,30,29,32,33,31,34,37,35,36/E:(8,9)(10,11)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;;;;s3;d4;d10s12;s7d12;s6d7;d5s13;d8s14;d9s13;;;;;s22;s23;;s21;s8d11;s9d20;s10s15;s22s23s27;s16s20;s17s21s26;d21;s11s18;s19s20;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s30;s32;/rC:-2.5822,7.1832,0;-3.5772,7.0832,0;.868,-.4978,0;-1.9934,6.3748,0;-3.9876,6.1657,0;;.868,1.5138,0;2.4125,-2.0708,0;-.3734,4.047,0;3.2858,.5023,0;3.9542,-2.5743,0;1.736,-.0012,0;-2.4038,5.4573,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;-3.403,5.348,0;3.0028,-1.2636,0;-1.3734,4.0428,0;-.8705,2.5032,0;-4.806,4.3323,0;-6.6176,2.4067,0;-5.0338,1.6983,0;-7.0281,1.4891,0;-5.4443,.7807,0;-3.2249,3.6251,0;-5.2143,3.4195,0;3.0007,-2.8812,0;-.0624,3.0951,0;2.6938,1.3169,0;-5.6226,2.5066,0;-.8675,1.5032,0;-3.8113,4.4352,0;-5.3924,5.1423,0;3.955,-1.5698,0;-1.6842,3.092,0;-6.4434,.6714,0;-2.378,7.6396,0;-3.8698,7.4887,0;.8677,-.9978,0;-1.4961,6.427,0;-4.4851,6.1157,0;-.4327,-.2506,0;.868,2.0138,0;1.9125,-2.0699,0;-.0807,4.4524,0;3.7858,.5023,0;4.3582,-2.8689,0;-6.5809,2.9053,0;-7.1025,2.5289,0;-4.6195,1.4184,0;-4.6866,2.058,0;-7.4415,1.7702,0;-7.3774,1.1314,0;-5.478,.2818,0;-4.9591,.6599,0;-2.8199,3.9183,0;-3.6299,3.3319,0;-2.9317,3.2201,0;-5.6707,3.6236,0;-4.7579,3.2153,0;2.8483,1.7924,0;-1.2998,1.252,0;

Duplicates CHEMBL112405_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112405_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112405_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112405_p0.sdf

Formula	C₂₇H₂₆N₆O₄
MW	498.54
InChIKey	WCVIVPSKPGDXAW-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	4.5274
PSA	112.66
MR	143.06
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.14559
PM7_Total_Energy_ev	-5962.0807
PM7_Electronic_Energy_ev	-56100.43989
PM7_Dipole_Debye	7.94231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.124
PM7_LUMO_Energy_ev	-0.613
PM7_COSMO_Area_square_ang	473.52
PM7_COSMO_Volue_cubic_ang	582.19
PM7_Electron_Affinity_ev	0.613
PM7_Ionization_Energy_ev	8.124
PM7_Energy_Gap_ev	7.511
PM7_Global_Hardness_ev	3.7555
PM7_Global_Softness_ev	0.26627612834509384
PM7_Chemical_Potential_ev	-4.3685
PM7_Electronigativity_ev	4.3685
PM7_Back_Donation_Energy_ev	-0.938875
PM7_Electrophilicity_ev	2.5407791572360536
OPENEYE_Name	~{N}-methyl-2-morpholino-~{N}-[2-[2-[(3-oxazol-5-yl-1~{H}-indol-6-yl)amino]oxazol-5-yl]phenyl]acetamide
SMILES	c1ccc(c(c1)c2cnc(o2)Nc3ccc4c(c[nH]c4c3)c5cnco5)N(C(=O)CN6CCOCC6)C
Canonical_SMILES	CN(c1ccccc1c1cnc(o1)Nc1ccc2c(c1)[nH]cc2c1ocnc1)C(=O)CN1CCOCC1
InChI	1/C27H26N6O4/c1-32(26(34)16-33-8-10-35-11-9-33)23-5-3-2-4-20(23)25-15-30-27(37-25)31-18-6-7-19-21(13-29-22(19)12-18)24-14-28-17-36-24/h2-7,12-15,17,29H,8-11,16H2,1H3,(H,30,31)/f/h31H
InChI_3D	1S/C27H26N6O4/c1-32(26(34)16-33-8-10-35-11-9-33)23-5-3-2-4-20(23)25-15-30-27(37-25)31-18-6-7-19-21(13-29-22(19)12-18)24-14-28-17-36-24/h2-7,12-15,17,29H,8-11,16H2,1H3,(H,30,31)
AuxInfo	1/1/N:26,1,2,4,5,6,3,22,23,24,25,7,10,8,9,27,11,16,12,13,14,15,17,18,19,21,20,28,30,29,32,33,31,34,37,35,36/E:(8,9)(10,11)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;;;;s3;d4;d10s12;s7d12;s6d7;d5s13;d8s14;d9s13;;;;;s22;s23;;s21;s8d11;s9d20;s10s15;s22s23s27;s16s20;s17s21s26;d21;s11s18;s19s20;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s30;s32;/rC:-2.5822,7.1832,0;-3.5772,7.0832,0;.868,-.4978,0;-1.9934,6.3748,0;-3.9876,6.1657,0;;.868,1.5138,0;2.4125,-2.0708,0;-.3734,4.047,0;3.2858,.5023,0;3.9542,-2.5743,0;1.736,-.0012,0;-2.4038,5.4573,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;-3.403,5.348,0;3.0028,-1.2636,0;-1.3734,4.0428,0;-.8705,2.5032,0;-4.806,4.3323,0;-6.6176,2.4067,0;-5.0338,1.6983,0;-7.0281,1.4891,0;-5.4443,.7807,0;-3.2249,3.6251,0;-5.2143,3.4195,0;3.0007,-2.8812,0;-.0624,3.0951,0;2.6938,1.3169,0;-5.6226,2.5066,0;-.8675,1.5032,0;-3.8113,4.4352,0;-5.3924,5.1423,0;3.955,-1.5698,0;-1.6842,3.092,0;-6.4434,.6714,0;-2.378,7.6396,0;-3.8698,7.4887,0;.8677,-.9978,0;-1.4961,6.427,0;-4.4851,6.1157,0;-.4327,-.2506,0;.868,2.0138,0;1.9125,-2.0699,0;-.0807,4.4524,0;3.7858,.5023,0;4.3582,-2.8689,0;-6.5809,2.9053,0;-7.1025,2.5289,0;-4.6195,1.4184,0;-4.6866,2.058,0;-7.4415,1.7702,0;-7.3774,1.1314,0;-5.478,.2818,0;-4.9591,.6599,0;-2.8199,3.9183,0;-3.6299,3.3319,0;-2.9317,3.2201,0;-5.6707,3.6236,0;-4.7579,3.2153,0;2.8483,1.7924,0;-1.2998,1.252,0;
Duplicates	CHEMBL112405_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112405_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112405_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112405_p0.sdf