CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197128_p7 (2539980)

Formula C₂₇H₃₂N₅O₃

MW 474.58

InChIKey GTYQBMHURMYYGD-ZKVLIMOSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 4.5832

PSA 88

MR 144.024

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.79148

PM7_Total_Energy_ev -5558.53994

PM7_Electronic_Energy_ev -54145.70483

PM7_Dipole_Debye 8.19246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.426

PM7_LUMO_Energy_ev -3.311

PM7_COSMO_Area_square_ang 464.04

PM7_COSMO_Volue_cubic_ang 590.07

PM7_Electron_Affinity_ev 3.311

PM7_Ionization_Energy_ev 11.426

PM7_Energy_Gap_ev 8.115

PM7_Global_Hardness_ev 4.0575

PM7_Global_Softness_ev 0.24645717806531114

PM7_Chemical_Potential_ev -7.3685

PM7_Electronigativity_ev 7.3685

PM7_Back_Donation_Energy_ev -1.014375

PM7_Electrophilicity_ev 6.690670640788663

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

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)CNC(=O)OCc3cccnc3)N4CC[NH+](CC4)CC

Canonical_SMILES CC[NH+]1CCN(CC1)c1ccccc1C(=O)Nc1ccc(cc1)CNC(=O)OCc1cccnc1

InChI 1/C27H31N5O3/c1-2-31-14-16-32(17-15-31)25-8-4-3-7-24(25)26(33)30-23-11-9-21(10-12-23)19-29-27(34)35-20-22-6-5-13-28-18-22/h3-13,18H,2,14-17,19-20H2,1H3,(H,29,34)(H,30,33)/p+1/fC27H32N5O3/h29-31H/q+1

InChI_3D 1S/C27H31N5O3/c1-2-31-14-16-32(17-15-31)25-8-4-3-7-24(25)26(33)30-23-11-9-21(10-12-23)19-29-27(34)35-20-22-6-5-13-28-18-22/h3-13,18H,2,14-17,19-20H2,1H3,(H,29,34)(H,30,33)/p+1

AuxInfo 1/1/N:24,27,1,2,3,5,4,8,6,7,9,10,11,22,23,20,21,12,25,26,14,15,17,13,16,18,19,28,32,31,30,29,33,34,35/E:(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;d6;s7;s3;;d4;s6d7;s5d12;d8s13;s9d10;s13;;;;s20;s21;;s14;s15;s24;d11s12;s16s20s21;s22s23s27;s17s18;s19s25;d18;d19;s19s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s31;s32;s30;/rC:11.9203,3.8669,0;12.7885,3.3707,0;-.8675,.4975,0;11.0535,3.3681,0;;6.9275,-.0138,0;6.0622,1.49,0;12.79,2.3655,0;7.7988,.4875,0;6.9335,1.9913,0;-.8675,1.5027,0;.8675,1.5027,0;11.055,2.3629,0;6.0636,.49,0;.8675,.4975,0;11.9233,1.8565,0;7.8062,1.4926,0;9.5382,1.4901,0;3.4648,-.0063,0;12.7929,.3602,0;11.0581,.3576,0;12.7944,-.6449,0;11.0596,-.6475,0;13.7027,-3.2542,0;5.1969,-.0088,0;1.7328,-.0038,0;13.0573,-2.4904,0;0,2.0104,0;11.9248,.8565,0;11.9278,-1.1537,0;8.6729,1.9914,0;4.3301,-.5075,0;9.5368,.4901,0;3.4663,.9937,0;2.5981,-.505,0;11.9195,4.3669,0;13.2208,3.622,0;-1.3001,.2469,0;10.6205,3.6181,0;0,-.5,0;6.9261,-.5138,0;5.6292,1.74,0;13.2241,2.1175,0;8.2307,.2356,0;6.9327,2.4913,0;-1.3012,1.7514,0;1.3012,1.7514,0;12.9624,.8306,0;13.2855,.2746,0;10.5658,.2705,0;10.8873,.8275,0;13.2865,-.5564,0;12.968,-1.1138,0;10.8875,-1.1169,0;10.5673,-.5604,0;14.0846,-2.9315,0;13.3208,-3.5769,0;14.0254,-3.6361,0;5.4463,-.4422,0;4.9475,.4246,0;1.4822,-.4364,0;1.9834,.4289,0;12.6753,-2.8131,0;13.4392,-2.1677,0;8.6736,2.4914,0;4.3294,-1.0075,0;11.6062,-1.5366,0;

Duplicates CHEMBL5197128_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197128_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197128_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197128_p7.sdf

Formula	C₂₇H₃₂N₅O₃
MW	474.58
InChIKey	GTYQBMHURMYYGD-ZKVLIMOSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	4.5832
PSA	88
MR	144.024
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.79148
PM7_Total_Energy_ev	-5558.53994
PM7_Electronic_Energy_ev	-54145.70483
PM7_Dipole_Debye	8.19246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.426
PM7_LUMO_Energy_ev	-3.311
PM7_COSMO_Area_square_ang	464.04
PM7_COSMO_Volue_cubic_ang	590.07
PM7_Electron_Affinity_ev	3.311
PM7_Ionization_Energy_ev	11.426
PM7_Energy_Gap_ev	8.115
PM7_Global_Hardness_ev	4.0575
PM7_Global_Softness_ev	0.24645717806531114
PM7_Chemical_Potential_ev	-7.3685
PM7_Electronigativity_ev	7.3685
PM7_Back_Donation_Energy_ev	-1.014375
PM7_Electrophilicity_ev	6.690670640788663
OPENEYE_Name	3-pyridylmethyl ~{N}-[[4-[[2-(4-ethylpiperazin-4-ium-1-yl)benzoyl]amino]phenyl]methyl]carbamate
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)CNC(=O)OCc3cccnc3)N4CC[NH+](CC4)CC
Canonical_SMILES	CC[NH+]1CCN(CC1)c1ccccc1C(=O)Nc1ccc(cc1)CNC(=O)OCc1cccnc1
InChI	1/C27H31N5O3/c1-2-31-14-16-32(17-15-31)25-8-4-3-7-24(25)26(33)30-23-11-9-21(10-12-23)19-29-27(34)35-20-22-6-5-13-28-18-22/h3-13,18H,2,14-17,19-20H2,1H3,(H,29,34)(H,30,33)/p+1/fC27H32N5O3/h29-31H/q+1
InChI_3D	1S/C27H31N5O3/c1-2-31-14-16-32(17-15-31)25-8-4-3-7-24(25)26(33)30-23-11-9-21(10-12-23)19-29-27(34)35-20-22-6-5-13-28-18-22/h3-13,18H,2,14-17,19-20H2,1H3,(H,29,34)(H,30,33)/p+1
AuxInfo	1/1/N:24,27,1,2,3,5,4,8,6,7,9,10,11,22,23,20,21,12,25,26,14,15,17,13,16,18,19,28,32,31,30,29,33,34,35/E:(9,10)(11,12)(14,15)(16,17)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;d6;s7;s3;;d4;s6d7;s5d12;d8s13;s9d10;s13;;;;s20;s21;;s14;s15;s24;d11s12;s16s20s21;s22s23s27;s17s18;s19s25;d18;d19;s19s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s31;s32;s30;/rC:11.9203,3.8669,0;12.7885,3.3707,0;-.8675,.4975,0;11.0535,3.3681,0;;6.9275,-.0138,0;6.0622,1.49,0;12.79,2.3655,0;7.7988,.4875,0;6.9335,1.9913,0;-.8675,1.5027,0;.8675,1.5027,0;11.055,2.3629,0;6.0636,.49,0;.8675,.4975,0;11.9233,1.8565,0;7.8062,1.4926,0;9.5382,1.4901,0;3.4648,-.0063,0;12.7929,.3602,0;11.0581,.3576,0;12.7944,-.6449,0;11.0596,-.6475,0;13.7027,-3.2542,0;5.1969,-.0088,0;1.7328,-.0038,0;13.0573,-2.4904,0;0,2.0104,0;11.9248,.8565,0;11.9278,-1.1537,0;8.6729,1.9914,0;4.3301,-.5075,0;9.5368,.4901,0;3.4663,.9937,0;2.5981,-.505,0;11.9195,4.3669,0;13.2208,3.622,0;-1.3001,.2469,0;10.6205,3.6181,0;0,-.5,0;6.9261,-.5138,0;5.6292,1.74,0;13.2241,2.1175,0;8.2307,.2356,0;6.9327,2.4913,0;-1.3012,1.7514,0;1.3012,1.7514,0;12.9624,.8306,0;13.2855,.2746,0;10.5658,.2705,0;10.8873,.8275,0;13.2865,-.5564,0;12.968,-1.1138,0;10.8875,-1.1169,0;10.5673,-.5604,0;14.0846,-2.9315,0;13.3208,-3.5769,0;14.0254,-3.6361,0;5.4463,-.4422,0;4.9475,.4246,0;1.4822,-.4364,0;1.9834,.4289,0;12.6753,-2.8131,0;13.4392,-2.1677,0;8.6736,2.4914,0;4.3294,-1.0075,0;11.6062,-1.5366,0;
Duplicates	CHEMBL5197128_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197128_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197128_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197128_p7.sdf