CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100565 (585)

Formula C₂₉H₂₈N₆O₃

MW 508.58

InChIKey LIUGGZHXGKBWCW-MHVJKKSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.54

logP 4.8806

PSA 128.07

MR 146.886

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.51631

PM7_Total_Energy_ev -5940.61971

PM7_Electronic_Energy_ev -55387.67996

PM7_Dipole_Debye 5.91795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.281

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 525.59

PM7_COSMO_Volue_cubic_ang 607.28

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 8.281

PM7_Energy_Gap_ev 7.648

PM7_Global_Hardness_ev 3.824

PM7_Global_Softness_ev 0.2615062761506276

PM7_Chemical_Potential_ev -4.457

PM7_Electronigativity_ev 4.457

PM7_Back_Donation_Energy_ev -0.956

PM7_Electrophilicity_ev 2.5973913441422596

OPENEYE_Name ~{N}-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[3-(2,2-diphenylethylamino)-6-methyl-2-oxo-pyrazin-1-yl]acetamide

SMILES c1ccc(cc1)C(c2ccccc2)CNc3c(=O)n(c(cn3)C)CC(=O)NCc4ccc5c(c4)onc5N

Canonical_SMILES O=C(Cn1c(C)cnc(c1=O)NCC(c1ccccc1)c1ccccc1)NCc1ccc2c(c1)onc2N

InChI 1/C29H28N6O3/c1-19-15-32-28(33-17-24(21-8-4-2-5-9-21)22-10-6-3-7-11-22)29(37)35(19)18-26(36)31-16-20-12-13-23-25(14-20)38-34-27(23)30/h2-15,24H,16-18H2,1H3,(H2,30,34)(H,31,36)(H,32,33)/f/h31,33H,30H2

InChI_3D 1S/C29H28N6O3/c1-19-15-32-28(33-17-24(21-8-4-2-5-9-21)22-10-6-3-7-11-22)29(37)35(19)18-26(36)31-16-20-12-13-23-25(14-20)38-34-27(23)30/h2-15,24H,16-18H2,1H3,(H2,30,34)(H,31,36)(H,32,33)

AuxInfo 1/1/N:25,1,2,3,4,5,6,8,9,10,11,12,7,13,20,26,28,27,21,17,15,16,14,29,18,24,19,22,23,33,35,31,34,30,32,37,36,38/E:(2,3)(4,5,6,7)(8,9,10,11)(21,22)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;;s7;d8s9;d10s11;s12d13;s13d14;s14;;d20;;s22;;s21;s17;s24;;s15s16s28;d19;s20d22;s21s23s27;s19;s22s28;s24s26;d23;d24;s18s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s33;s33;s34;s35;/rC:-4.2311,11.5078,0;-7.9635,4.9785,0;-3.7249,10.6454,0;-5.2311,11.5064,0;-8.4697,5.841,0;-6.9635,4.9799,0;.868,-.4979,0;-4.2237,9.7727,0;-5.73,10.6337,0;-7.9709,6.7136,0;-6.4646,5.8526,0;;.868,1.5137,0;1.736,-.0013,0;-5.2288,9.7625,0;-6.9658,6.7239,0;0,1.0058,0;1.736,1.0058,0;2.6938,-.3126,0;-5.2165,3.9957,0;-4.3446,3.4957,0;-4.3535,5.5006,0;-3.4816,5.0006,0;-1.7379,3.0007,0;-4.3446,2.4957,0;-.8675,1.5033,0;-2.6053,3.4982,0;-5.2291,7.7469,0;-6.0973,8.2432,0;3.2858,.5022,0;-5.2166,4.9957,0;-3.4728,3.9957,0;3.0028,-1.2637,0;-4.361,7.2506,0;-1.735,2.0008,0;-2.6184,5.5056,0;-.8733,3.5033,0;2.6938,1.3168,0;-3.983,11.9419,0;-8.2116,4.5444,0;-3.2249,10.6483,0;-5.4824,11.9387,0;-8.9697,5.8381,0;-6.7122,4.5476,0;.8677,-.9979,0;-3.9706,9.3415,0;-6.23,10.6331,0;-8.224,7.1448,0;-5.9646,5.8533,0;-.4327,-.2506,0;.868,2.0137,0;-5.6491,3.7451,0;-4.8446,2.4957,0;-3.8446,2.4957,0;-4.3445,1.9957,0;-.6187,1.937,0;-1.1162,1.0695,0;-2.3566,3.932,0;-2.8541,3.0645,0;-4.981,8.181,0;-5.4773,7.3128,0;-6.5314,8.4913,0;2.6682,-1.6352,0;3.4918,-1.3677,0;-3.929,7.5025,0;-2.1672,1.7495,0;

Duplicates CHEMBL100565

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100565.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100565.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100565.sdf

Formula	C₂₉H₂₈N₆O₃
MW	508.58
InChIKey	LIUGGZHXGKBWCW-MHVJKKSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.54
logP	4.8806
PSA	128.07
MR	146.886
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.51631
PM7_Total_Energy_ev	-5940.61971
PM7_Electronic_Energy_ev	-55387.67996
PM7_Dipole_Debye	5.91795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.281
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	525.59
PM7_COSMO_Volue_cubic_ang	607.28
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	8.281
PM7_Energy_Gap_ev	7.648
PM7_Global_Hardness_ev	3.824
PM7_Global_Softness_ev	0.2615062761506276
PM7_Chemical_Potential_ev	-4.457
PM7_Electronigativity_ev	4.457
PM7_Back_Donation_Energy_ev	-0.956
PM7_Electrophilicity_ev	2.5973913441422596
OPENEYE_Name	~{N}-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[3-(2,2-diphenylethylamino)-6-methyl-2-oxo-pyrazin-1-yl]acetamide
SMILES	c1ccc(cc1)C(c2ccccc2)CNc3c(=O)n(c(cn3)C)CC(=O)NCc4ccc5c(c4)onc5N
Canonical_SMILES	O=C(Cn1c(C)cnc(c1=O)NCC(c1ccccc1)c1ccccc1)NCc1ccc2c(c1)onc2N
InChI	1/C29H28N6O3/c1-19-15-32-28(33-17-24(21-8-4-2-5-9-21)22-10-6-3-7-11-22)29(37)35(19)18-26(36)31-16-20-12-13-23-25(14-20)38-34-27(23)30/h2-15,24H,16-18H2,1H3,(H2,30,34)(H,31,36)(H,32,33)/f/h31,33H,30H2
InChI_3D	1S/C29H28N6O3/c1-19-15-32-28(33-17-24(21-8-4-2-5-9-21)22-10-6-3-7-11-22)29(37)35(19)18-26(36)31-16-20-12-13-23-25(14-20)38-34-27(23)30/h2-15,24H,16-18H2,1H3,(H2,30,34)(H,31,36)(H,32,33)
AuxInfo	1/1/N:25,1,2,3,4,5,6,8,9,10,11,12,7,13,20,26,28,27,21,17,15,16,14,29,18,24,19,22,23,33,35,31,34,30,32,37,36,38/E:(2,3)(4,5,6,7)(8,9,10,11)(21,22)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;;s7;d8s9;d10s11;s12d13;s13d14;s14;;d20;;s22;;s21;s17;s24;;s15s16s28;d19;s20d22;s21s23s27;s19;s22s28;s24s26;d23;d24;s18s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s33;s33;s34;s35;/rC:-4.2311,11.5078,0;-7.9635,4.9785,0;-3.7249,10.6454,0;-5.2311,11.5064,0;-8.4697,5.841,0;-6.9635,4.9799,0;.868,-.4979,0;-4.2237,9.7727,0;-5.73,10.6337,0;-7.9709,6.7136,0;-6.4646,5.8526,0;;.868,1.5137,0;1.736,-.0013,0;-5.2288,9.7625,0;-6.9658,6.7239,0;0,1.0058,0;1.736,1.0058,0;2.6938,-.3126,0;-5.2165,3.9957,0;-4.3446,3.4957,0;-4.3535,5.5006,0;-3.4816,5.0006,0;-1.7379,3.0007,0;-4.3446,2.4957,0;-.8675,1.5033,0;-2.6053,3.4982,0;-5.2291,7.7469,0;-6.0973,8.2432,0;3.2858,.5022,0;-5.2166,4.9957,0;-3.4728,3.9957,0;3.0028,-1.2637,0;-4.361,7.2506,0;-1.735,2.0008,0;-2.6184,5.5056,0;-.8733,3.5033,0;2.6938,1.3168,0;-3.983,11.9419,0;-8.2116,4.5444,0;-3.2249,10.6483,0;-5.4824,11.9387,0;-8.9697,5.8381,0;-6.7122,4.5476,0;.8677,-.9979,0;-3.9706,9.3415,0;-6.23,10.6331,0;-8.224,7.1448,0;-5.9646,5.8533,0;-.4327,-.2506,0;.868,2.0137,0;-5.6491,3.7451,0;-4.8446,2.4957,0;-3.8446,2.4957,0;-4.3445,1.9957,0;-.6187,1.937,0;-1.1162,1.0695,0;-2.3566,3.932,0;-2.8541,3.0645,0;-4.981,8.181,0;-5.4773,7.3128,0;-6.5314,8.4913,0;2.6682,-1.6352,0;3.4918,-1.3677,0;-3.929,7.5025,0;-2.1672,1.7495,0;
Duplicates	CHEMBL100565
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100565.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100565.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100565.sdf