CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192178 (2534546)

Formula C₃₁H₃₅N₉O₅

MW 613.68

InChIKey ZVKWDMAUNDXFOZ-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 14

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 1.31

logP 2.4943

PSA 150.13

MR 180.436

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.9779

PM7_Total_Energy_ev -7430.95482

PM7_Electronic_Energy_ev -72068.36567

PM7_Dipole_Debye 3.63095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.722

PM7_LUMO_Energy_ev -0.889

PM7_COSMO_Area_square_ang 621.33

PM7_COSMO_Volue_cubic_ang 709.88

PM7_Electron_Affinity_ev 0.889

PM7_Ionization_Energy_ev 8.722

PM7_Energy_Gap_ev 7.833

PM7_Global_Hardness_ev 3.9165

PM7_Global_Softness_ev 0.25533001404315075

PM7_Chemical_Potential_ev -4.8055

PM7_Electronigativity_ev 4.8055

PM7_Back_Donation_Energy_ev -0.979125

PM7_Electrophilicity_ev 2.9481463360142985

OPENEYE_Name methyl 4-[[[6-[4,6-bis(4-acetylpiperazin-1-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazol-2-yl]amino]methyl]benzoate

SMILES c1cc2c(cc1c3nc(nc(n3)N4CCN(CC4)C(=O)C)N5CCN(CC5)C(=O)C)oc(n2)NCc6ccc(cc6)C(=O)OC

Canonical_SMILES COC(=O)c1ccc(cc1)CNc1nc2c(o1)cc(cc2)c1nc(nc(n1)N1CCN(CC1)C(=O)C)N1CCN(CC1)C(=O)C

InChI 1/C31H35N9O5/c1-20(41)37-10-14-39(15-11-37)29-34-27(35-30(36-29)40-16-12-38(13-17-40)21(2)42)24-8-9-25-26(18-24)45-31(33-25)32-19-22-4-6-23(7-5-22)28(43)44-3/h4-9,18H,10-17,19H2,1-3H3,(H,32,33)/f/h32H

InChI_3D 1S/C31H35N9O5/c1-20(41)37-10-14-39(15-11-37)29-34-27(35-30(36-29)40-16-12-38(13-17-40)21(2)42)24-8-9-25-26(18-24)45-31(33-25)32-19-22-4-6-23(7-5-22)28(43)44-3/h4-9,18H,10-17,19H2,1-3H3,(H,32,33)

AuxInfo 1/1/N:28,29,30,4,5,2,3,1,6,24,25,26,27,20,21,22,23,7,31,18,19,10,9,8,11,12,13,17,14,15,16,40,32,33,34,35,38,39,36,37,42,43,41,45,44/E:(1,2)(4,5)(6,7)(10,11,12,13)(14,15,16,17)(20,21)(29,30)(34,35)(37,38)(39,40)(41,42)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s2d3;s4d5;s6;s7d11;s8;;;;s9;;;;;;;s20;s21;s22;s23;s18;s19;;s10;s11d16;d13s14;s13d15;d14s15;s14s20s21;s15s22s23;s18s24s25;s19s26s27;s16s31;d17;d18;d19;s12s16;s17s30;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s40;/rC:;6.7934,3.111,0;5.2908,3.9784,0;6.2908,2.2405,0;4.7882,3.1079,0;.868,-.4978,0;.868,1.5138,0;0,1.0058,0;6.2908,3.9756,0;5.2857,2.2345,0;1.736,-.0012,0;1.736,1.0058,0;-.8675,1.5032,0;-1.735,3.0059,0;-2.6025,1.5032,0;3.2858,.5023,0;6.7907,4.8416,0;-1.735,7.0161,0;-6.7319,-.8647,0;-2.6024,4.5035,0;-.8676,4.5035,0;-4.1208,-.3673,0;-4.9838,1.1376,0;-2.6024,5.5086,0;-.8676,5.5086,0;-4.9927,-.8673,0;-5.8557,.6377,0;-.869,7.5161,0;-7.5965,-.3622,0;8.2908,3.9757,0;4.7857,1.3684,0;2.6938,-.3125,0;-.8675,2.5084,0;-1.735,.9955,0;-2.6025,2.5084,0;-1.735,4.0059,0;-4.1206,.6327,0;-1.735,6.0161,0;-5.8645,-.3673,0;4.2858,.5024,0;6.2907,5.7076,0;-2.601,7.5161,0;-6.7349,-1.8647,0;2.6938,1.3169,0;7.7907,4.8417,0;-.4327,-.2506,0;7.2934,3.1118,0;5.0414,4.4118,0;6.5421,1.8082,0;4.2882,3.1093,0;.8677,-.9978,0;.868,2.0138,0;-2.7726,4.0334,0;-3.0949,4.5899,0;-.3751,4.5899,0;-.6975,4.0334,0;-3.6283,-.281,0;-3.9507,-.8375,0;-5.3037,1.5219,0;-4.6605,1.5191,0;-3.0946,5.4209,0;-2.7752,5.9778,0;-.6948,5.9778,0;-.3754,5.4209,0;-4.6717,-1.2506,0;-5.3138,-1.2506,0;-6.3487,.5542,0;-6.0244,1.1083,0;-1.119,7.9492,0;-.619,7.0831,0;-.436,7.7661,0;-7.8478,-.7944,0;-7.3452,.0701,0;-8.0288,-.1109,0;8.7238,4.2257,0;7.8578,3.7257,0;8.5408,3.5427,0;5.2188,1.1184,0;4.3527,1.6184,0;4.5358,.0694,0;

Duplicates CHEMBL5192178

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192178.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192178.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192178.sdf

Formula	C₃₁H₃₅N₉O₅
MW	613.68
InChIKey	ZVKWDMAUNDXFOZ-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	14
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	1.31
logP	2.4943
PSA	150.13
MR	180.436
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.9779
PM7_Total_Energy_ev	-7430.95482
PM7_Electronic_Energy_ev	-72068.36567
PM7_Dipole_Debye	3.63095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.722
PM7_LUMO_Energy_ev	-0.889
PM7_COSMO_Area_square_ang	621.33
PM7_COSMO_Volue_cubic_ang	709.88
PM7_Electron_Affinity_ev	0.889
PM7_Ionization_Energy_ev	8.722
PM7_Energy_Gap_ev	7.833
PM7_Global_Hardness_ev	3.9165
PM7_Global_Softness_ev	0.25533001404315075
PM7_Chemical_Potential_ev	-4.8055
PM7_Electronigativity_ev	4.8055
PM7_Back_Donation_Energy_ev	-0.979125
PM7_Electrophilicity_ev	2.9481463360142985
OPENEYE_Name	methyl 4-[[[6-[4,6-bis(4-acetylpiperazin-1-yl)-1,3,5-triazin-2-yl]-1,3-benzoxazol-2-yl]amino]methyl]benzoate
SMILES	c1cc2c(cc1c3nc(nc(n3)N4CCN(CC4)C(=O)C)N5CCN(CC5)C(=O)C)oc(n2)NCc6ccc(cc6)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc(cc1)CNc1nc2c(o1)cc(cc2)c1nc(nc(n1)N1CCN(CC1)C(=O)C)N1CCN(CC1)C(=O)C
InChI	1/C31H35N9O5/c1-20(41)37-10-14-39(15-11-37)29-34-27(35-30(36-29)40-16-12-38(13-17-40)21(2)42)24-8-9-25-26(18-24)45-31(33-25)32-19-22-4-6-23(7-5-22)28(43)44-3/h4-9,18H,10-17,19H2,1-3H3,(H,32,33)/f/h32H
InChI_3D	1S/C31H35N9O5/c1-20(41)37-10-14-39(15-11-37)29-34-27(35-30(36-29)40-16-12-38(13-17-40)21(2)42)24-8-9-25-26(18-24)45-31(33-25)32-19-22-4-6-23(7-5-22)28(43)44-3/h4-9,18H,10-17,19H2,1-3H3,(H,32,33)
AuxInfo	1/1/N:28,29,30,4,5,2,3,1,6,24,25,26,27,20,21,22,23,7,31,18,19,10,9,8,11,12,13,17,14,15,16,40,32,33,34,35,38,39,36,37,42,43,41,45,44/E:(1,2)(4,5)(6,7)(10,11,12,13)(14,15,16,17)(20,21)(29,30)(34,35)(37,38)(39,40)(41,42)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1d7;s2d3;s4d5;s6;s7d11;s8;;;;s9;;;;;;;s20;s21;s22;s23;s18;s19;;s10;s11d16;d13s14;s13d15;d14s15;s14s20s21;s15s22s23;s18s24s25;s19s26s27;s16s31;d17;d18;d19;s12s16;s17s30;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s40;/rC:;6.7934,3.111,0;5.2908,3.9784,0;6.2908,2.2405,0;4.7882,3.1079,0;.868,-.4978,0;.868,1.5138,0;0,1.0058,0;6.2908,3.9756,0;5.2857,2.2345,0;1.736,-.0012,0;1.736,1.0058,0;-.8675,1.5032,0;-1.735,3.0059,0;-2.6025,1.5032,0;3.2858,.5023,0;6.7907,4.8416,0;-1.735,7.0161,0;-6.7319,-.8647,0;-2.6024,4.5035,0;-.8676,4.5035,0;-4.1208,-.3673,0;-4.9838,1.1376,0;-2.6024,5.5086,0;-.8676,5.5086,0;-4.9927,-.8673,0;-5.8557,.6377,0;-.869,7.5161,0;-7.5965,-.3622,0;8.2908,3.9757,0;4.7857,1.3684,0;2.6938,-.3125,0;-.8675,2.5084,0;-1.735,.9955,0;-2.6025,2.5084,0;-1.735,4.0059,0;-4.1206,.6327,0;-1.735,6.0161,0;-5.8645,-.3673,0;4.2858,.5024,0;6.2907,5.7076,0;-2.601,7.5161,0;-6.7349,-1.8647,0;2.6938,1.3169,0;7.7907,4.8417,0;-.4327,-.2506,0;7.2934,3.1118,0;5.0414,4.4118,0;6.5421,1.8082,0;4.2882,3.1093,0;.8677,-.9978,0;.868,2.0138,0;-2.7726,4.0334,0;-3.0949,4.5899,0;-.3751,4.5899,0;-.6975,4.0334,0;-3.6283,-.281,0;-3.9507,-.8375,0;-5.3037,1.5219,0;-4.6605,1.5191,0;-3.0946,5.4209,0;-2.7752,5.9778,0;-.6948,5.9778,0;-.3754,5.4209,0;-4.6717,-1.2506,0;-5.3138,-1.2506,0;-6.3487,.5542,0;-6.0244,1.1083,0;-1.119,7.9492,0;-.619,7.0831,0;-.436,7.7661,0;-7.8478,-.7944,0;-7.3452,.0701,0;-8.0288,-.1109,0;8.7238,4.2257,0;7.8578,3.7257,0;8.5408,3.5427,0;5.2188,1.1184,0;4.3527,1.6184,0;4.5358,.0694,0;
Duplicates	CHEMBL5192178
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192178.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192178.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192178.sdf