CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198901_p7 (2541854)

Formula C₂₈H₃₅N₆O₄

MW 519.62

InChIKey YNEHDLYTCXJMDF-MXYVVJHENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.5

logP 4.3731

PSA 123.25

MR 154.32

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.71179

PM7_Total_Energy_ev -6203.18928

PM7_Electronic_Energy_ev -64670.58644

PM7_Dipole_Debye 14.24533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.634

PM7_LUMO_Energy_ev -3.287

PM7_COSMO_Area_square_ang 476.8

PM7_COSMO_Volue_cubic_ang 648.3

PM7_Electron_Affinity_ev 3.287

PM7_Ionization_Energy_ev 10.634

PM7_Energy_Gap_ev 7.347

PM7_Global_Hardness_ev 3.6735

PM7_Global_Softness_ev 0.2722199537226079

PM7_Chemical_Potential_ev -6.9605

PM7_Electronigativity_ev 6.9605

PM7_Back_Donation_Energy_ev -0.918375

PM7_Electrophilicity_ev 6.59433241459099

OPENEYE_Name 3-pyridylmethyl ~{N}-[[4-[[5-amino-2-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]benzoyl]amino]phenyl]methyl]carbamate

SMILES c1cc(cnc1)COC(=O)NCc2ccc(cc2)NC(=O)c3cc(ccc3N4CC[NH+](CC4)CCOC)N

Canonical_SMILES COCC[NH+]1CCN(CC1)c1ccc(cc1C(=O)Nc1ccc(cc1)CNC(=O)OCc1cccnc1)N

InChI 1/C28H34N6O4/c1-37-16-15-33-11-13-34(14-12-33)26-9-6-23(29)17-25(26)27(35)32-24-7-4-21(5-8-24)19-31-28(36)38-20-22-3-2-10-30-18-22/h2-10,17-18H,11-16,19-20,29H2,1H3,(H,31,36)(H,32,35)/p+1/fC28H35N6O4/h31-33H/q+1

InChI_3D 1S/C28H34N6O4/c1-37-16-15-33-11-13-34(14-12-33)26-9-6-23(29)17-25(26)27(35)32-24-7-4-21(5-8-24)19-31-28(36)38-20-22-3-2-10-30-18-22/h2-10,17-18H,11-16,19-20,29H2,1H3,(H,31,36)(H,32,35)/p+1

AuxInfo 1/1/N:24,1,2,3,4,8,6,7,5,10,22,23,20,21,27,28,9,11,25,26,13,14,17,16,12,15,18,19,32,29,34,33,31,30,35,36,38,37/E:(4,5)(7,8)(11,12)(13,14)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;d5;;s1;;s9;s3d4;s2d11;s5d12;s6d7;s8d9;s12;;;;s20;s21;;s13;s14;;s27;d10s11;s15s20s21;s22s23s27;s17;s16s18;s19s25;d18;d19;s19s26;s24s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s32;s33;s34;s31;/rC:-.8675,.4975,0;;6.0622,1.49,0;6.9275,-.0138,0;11.0587,5.3667,0;6.9335,1.9913,0;7.7988,.4875,0;11.9292,4.8641,0;11.0617,3.3616,0;-.8675,1.5027,0;.8675,1.5027,0;10.1912,3.8642,0;6.0636,.49,0;.8675,.4975,0;10.1941,4.8642,0;7.8062,1.4926,0;11.9351,3.859,0;8.6744,2.9914,0;3.4648,-.0063,0;8.4634,4.8618,0;9.3308,6.3642,0;7.593,5.3644,0;8.4604,6.8667,0;2.9109,5.5355,0;5.1969,-.0088,0;1.7328,-.0038,0;5.8643,6.0621,0;4.8799,5.8866,0;0,2.0104,0;9.328,5.3642,0;7.5872,6.3693,0;12.8012,3.359,0;8.6729,1.9914,0;4.3301,-.5075,0;7.8091,3.4926,0;3.4663,.9937,0;2.5981,-.505,0;3.8954,5.711,0;-1.3001,.2469,0;0,-.5,0;5.6292,1.74,0;6.9261,-.5138,0;11.0579,5.8667,0;6.9327,2.4913,0;8.2307,.2356,0;12.3615,5.1154,0;11.0602,2.8616,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.7855,4.4794,0;8.1424,4.4785,0;9.5023,6.8339,0;9.8231,6.2765,0;7.4229,4.8942,0;7.1002,5.4493,0;8.1405,7.251,0;8.7825,7.2491,0;2.9987,5.0432,0;2.8232,6.0277,0;2.4187,5.4477,0;5.4463,-.4422,0;4.9475,.4246,0;1.9834,.4289,0;1.4822,-.4364,0;5.7766,6.5543,0;5.9521,5.5699,0;4.9676,5.3943,0;4.7921,6.3788,0;12.8012,2.859,0;13.2342,3.609,0;9.1056,1.7408,0;4.3294,-1.0075,0;7.4171,6.8395,0;

Duplicates CHEMBL5198901_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198901_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198901_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198901_p7.sdf

Formula	C₂₈H₃₅N₆O₄
MW	519.62
InChIKey	YNEHDLYTCXJMDF-MXYVVJHENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.5
logP	4.3731
PSA	123.25
MR	154.32
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.71179
PM7_Total_Energy_ev	-6203.18928
PM7_Electronic_Energy_ev	-64670.58644
PM7_Dipole_Debye	14.24533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.634
PM7_LUMO_Energy_ev	-3.287
PM7_COSMO_Area_square_ang	476.8
PM7_COSMO_Volue_cubic_ang	648.3
PM7_Electron_Affinity_ev	3.287
PM7_Ionization_Energy_ev	10.634
PM7_Energy_Gap_ev	7.347
PM7_Global_Hardness_ev	3.6735
PM7_Global_Softness_ev	0.2722199537226079
PM7_Chemical_Potential_ev	-6.9605
PM7_Electronigativity_ev	6.9605
PM7_Back_Donation_Energy_ev	-0.918375
PM7_Electrophilicity_ev	6.59433241459099
OPENEYE_Name	3-pyridylmethyl ~{N}-[[4-[[5-amino-2-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]benzoyl]amino]phenyl]methyl]carbamate
SMILES	c1cc(cnc1)COC(=O)NCc2ccc(cc2)NC(=O)c3cc(ccc3N4CC[NH+](CC4)CCOC)N
Canonical_SMILES	COCC[NH+]1CCN(CC1)c1ccc(cc1C(=O)Nc1ccc(cc1)CNC(=O)OCc1cccnc1)N
InChI	1/C28H34N6O4/c1-37-16-15-33-11-13-34(14-12-33)26-9-6-23(29)17-25(26)27(35)32-24-7-4-21(5-8-24)19-31-28(36)38-20-22-3-2-10-30-18-22/h2-10,17-18H,11-16,19-20,29H2,1H3,(H,31,36)(H,32,35)/p+1/fC28H35N6O4/h31-33H/q+1
InChI_3D	1S/C28H34N6O4/c1-37-16-15-33-11-13-34(14-12-33)26-9-6-23(29)17-25(26)27(35)32-24-7-4-21(5-8-24)19-31-28(36)38-20-22-3-2-10-30-18-22/h2-10,17-18H,11-16,19-20,29H2,1H3,(H,31,36)(H,32,35)/p+1
AuxInfo	1/1/N:24,1,2,3,4,8,6,7,5,10,22,23,20,21,27,28,9,11,25,26,13,14,17,16,12,15,18,19,32,29,34,33,31,30,35,36,38,37/E:(4,5)(7,8)(11,12)(13,14)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;d5;;s1;;s9;s3d4;s2d11;s5d12;s6d7;s8d9;s12;;;;s20;s21;;s13;s14;;s27;d10s11;s15s20s21;s22s23s27;s17;s16s18;s19s25;d18;d19;s19s26;s24s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s32;s33;s34;s31;/rC:-.8675,.4975,0;;6.0622,1.49,0;6.9275,-.0138,0;11.0587,5.3667,0;6.9335,1.9913,0;7.7988,.4875,0;11.9292,4.8641,0;11.0617,3.3616,0;-.8675,1.5027,0;.8675,1.5027,0;10.1912,3.8642,0;6.0636,.49,0;.8675,.4975,0;10.1941,4.8642,0;7.8062,1.4926,0;11.9351,3.859,0;8.6744,2.9914,0;3.4648,-.0063,0;8.4634,4.8618,0;9.3308,6.3642,0;7.593,5.3644,0;8.4604,6.8667,0;2.9109,5.5355,0;5.1969,-.0088,0;1.7328,-.0038,0;5.8643,6.0621,0;4.8799,5.8866,0;0,2.0104,0;9.328,5.3642,0;7.5872,6.3693,0;12.8012,3.359,0;8.6729,1.9914,0;4.3301,-.5075,0;7.8091,3.4926,0;3.4663,.9937,0;2.5981,-.505,0;3.8954,5.711,0;-1.3001,.2469,0;0,-.5,0;5.6292,1.74,0;6.9261,-.5138,0;11.0579,5.8667,0;6.9327,2.4913,0;8.2307,.2356,0;12.3615,5.1154,0;11.0602,2.8616,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.7855,4.4794,0;8.1424,4.4785,0;9.5023,6.8339,0;9.8231,6.2765,0;7.4229,4.8942,0;7.1002,5.4493,0;8.1405,7.251,0;8.7825,7.2491,0;2.9987,5.0432,0;2.8232,6.0277,0;2.4187,5.4477,0;5.4463,-.4422,0;4.9475,.4246,0;1.9834,.4289,0;1.4822,-.4364,0;5.7766,6.5543,0;5.9521,5.5699,0;4.9676,5.3943,0;4.7921,6.3788,0;12.8012,2.859,0;13.2342,3.609,0;9.1056,1.7408,0;4.3294,-1.0075,0;7.4171,6.8395,0;
Duplicates	CHEMBL5198901_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198901_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198901_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198901_p7.sdf