CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112405_p7 (13601)

Formula C₂₇H₂₇N₆O₄

MW 499.55

InChIKey WCVIVPSKPGDXAW-ACXMTQJANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 4.7416

PSA 113.86

MR 144.023

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.66139

PM7_Total_Energy_ev -5969.54422

PM7_Electronic_Energy_ev -57709.93645

PM7_Dipole_Debye 17.81302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.304

PM7_LUMO_Energy_ev -3.85

PM7_COSMO_Area_square_ang 465.78

PM7_COSMO_Volue_cubic_ang 586.23

PM7_Electron_Affinity_ev 3.85

PM7_Ionization_Energy_ev 10.304

PM7_Energy_Gap_ev 6.454

PM7_Global_Hardness_ev 3.227

PM7_Global_Softness_ev 0.3098853424233034

PM7_Chemical_Potential_ev -7.077

PM7_Electronigativity_ev 7.077

PM7_Back_Donation_Energy_ev -0.80675

PM7_Electrophilicity_ev 7.760137744034707

OPENEYE_Name ~{N}-methyl-2-morpholin-4-ium-4-yl-~{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)C[NH+]6CCOCC6)C

Canonical_SMILES CN(c1ccccc1c1cnc(o1)Nc1ccc2c(c1)[nH]cc2c1ocnc1)C(=O)C[NH+]1CCOCC1

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)/p+1/fC27H27N6O4/h31,33H/q+1

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)/p+1

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:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;-5.9964,.8242,0;-6.7558,2.3842,0;-6.9002,.3843,0;-7.6596,1.9442,0;-3.2249,3.6251,0;-5.2143,3.4195,0;3.0007,-2.8812,0;-.0624,3.0951,0;2.6938,1.3169,0;-5.9288,1.822,0;-.8675,1.5032,0;-3.8113,4.4352,0;-5.3924,5.1423,0;3.955,-1.5698,0;-1.6842,3.092,0;-7.7364,.942,0;-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;-5.4992,.8771,0;-5.8585,.3436,0;-7.0491,2.7892,0;-6.4076,2.743,0;-6.6058,-.0199,0;-7.2464,.0235,0;-8.1571,1.8943,0;-7.7962,2.4252,0;-2.8199,3.9183,0;-3.6299,3.3319,0;-2.9317,3.2201,0;-4.7579,3.2153,0;-5.6707,3.6236,0;2.8483,1.7924,0;-1.2998,1.252,0;-5.4437,1.7011,0;

Duplicates CHEMBL112405_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112405_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112405_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112405_p7.sdf

Formula	C₂₇H₂₇N₆O₄
MW	499.55
InChIKey	WCVIVPSKPGDXAW-ACXMTQJANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	4.7416
PSA	113.86
MR	144.023
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.66139
PM7_Total_Energy_ev	-5969.54422
PM7_Electronic_Energy_ev	-57709.93645
PM7_Dipole_Debye	17.81302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.304
PM7_LUMO_Energy_ev	-3.85
PM7_COSMO_Area_square_ang	465.78
PM7_COSMO_Volue_cubic_ang	586.23
PM7_Electron_Affinity_ev	3.85
PM7_Ionization_Energy_ev	10.304
PM7_Energy_Gap_ev	6.454
PM7_Global_Hardness_ev	3.227
PM7_Global_Softness_ev	0.3098853424233034
PM7_Chemical_Potential_ev	-7.077
PM7_Electronigativity_ev	7.077
PM7_Back_Donation_Energy_ev	-0.80675
PM7_Electrophilicity_ev	7.760137744034707
OPENEYE_Name	~{N}-methyl-2-morpholin-4-ium-4-yl-~{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)C[NH+]6CCOCC6)C
Canonical_SMILES	CN(c1ccccc1c1cnc(o1)Nc1ccc2c(c1)[nH]cc2c1ocnc1)C(=O)C[NH+]1CCOCC1
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)/p+1/fC27H27N6O4/h31,33H/q+1
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)/p+1
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:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;-5.9964,.8242,0;-6.7558,2.3842,0;-6.9002,.3843,0;-7.6596,1.9442,0;-3.2249,3.6251,0;-5.2143,3.4195,0;3.0007,-2.8812,0;-.0624,3.0951,0;2.6938,1.3169,0;-5.9288,1.822,0;-.8675,1.5032,0;-3.8113,4.4352,0;-5.3924,5.1423,0;3.955,-1.5698,0;-1.6842,3.092,0;-7.7364,.942,0;-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;-5.4992,.8771,0;-5.8585,.3436,0;-7.0491,2.7892,0;-6.4076,2.743,0;-6.6058,-.0199,0;-7.2464,.0235,0;-8.1571,1.8943,0;-7.7962,2.4252,0;-2.8199,3.9183,0;-3.6299,3.3319,0;-2.9317,3.2201,0;-4.7579,3.2153,0;-5.6707,3.6236,0;2.8483,1.7924,0;-1.2998,1.252,0;-5.4437,1.7011,0;
Duplicates	CHEMBL112405_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112405_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112405_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112405_p7.sdf