CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197128_p0 (2539979)

Formula C₂₇H₃₁N₅O₃

MW 473.57

InChIKey GTYQBMHURMYYGD-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 4.369

PSA 86.8

MR 143.061

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.9256

PM7_Total_Energy_ev -5551.06526

PM7_Electronic_Energy_ev -50454.87439

PM7_Dipole_Debye 5.86

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.877

PM7_LUMO_Energy_ev -0.671

PM7_COSMO_Area_square_ang 499.99

PM7_COSMO_Volue_cubic_ang 577.3

PM7_Electron_Affinity_ev 0.671

PM7_Ionization_Energy_ev 8.877

PM7_Energy_Gap_ev 8.206

PM7_Global_Hardness_ev 4.103

PM7_Global_Softness_ev 0.24372410431391664

PM7_Chemical_Potential_ev -4.774

PM7_Electronigativity_ev 4.774

PM7_Back_Donation_Energy_ev -1.02575

PM7_Electrophilicity_ev 2.7773672922252013

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

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)CNC(=O)OCc3cccnc3)N4CCN(CC4)CC

Canonical_SMILES CCN1CCN(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)/f/h29-30H

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)

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:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:11.9263,3.8565,0;11.9336,4.8565,0;-.8675,.4975,0;11.0595,3.3578,0;;6.0622,1.49,0;6.9275,-.0138,0;11.0653,5.3629,0;6.9335,1.9913,0;7.7988,.4875,0;-.8675,1.5027,0;.8675,1.5027,0;10.1912,3.8642,0;6.0636,.49,0;.8675,.4975,0;10.1897,4.8693,0;7.8062,1.4926,0;8.6744,2.9914,0;3.4648,-.0063,0;8.459,4.8746,0;9.333,6.3731,0;7.5908,5.3809,0;8.4648,6.8795,0;5.8618,7.3935,0;5.1969,-.0088,0;1.7328,-.0038,0;6.7256,6.8897,0;0,2.0104,0;9.3258,5.3731,0;7.5894,6.3859,0;8.6729,1.9914,0;4.3301,-.5075,0;7.8091,3.4926,0;3.4663,.9937,0;2.5981,-.505,0;12.3582,3.6046,0;12.3681,5.1039,0;-1.3001,.2469,0;11.058,2.8578,0;0,-.5,0;5.6292,1.74,0;6.9261,-.5138,0;11.069,5.8629,0;6.9327,2.4913,0;8.2307,.2356,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.7794,4.4907,0;8.1363,4.4927,0;9.5065,6.842,0;9.8249,6.2832,0;7.4186,4.9115,0;7.0984,5.468,0;8.1466,7.2651,0;8.7886,7.2605,0;5.6099,6.9616,0;6.1137,7.8254,0;5.4299,7.6454,0;5.4463,-.4422,0;4.9475,.4246,0;1.9834,.4289,0;1.4822,-.4364,0;6.9775,7.3216,0;6.4737,6.4578,0;9.1056,1.7408,0;4.3294,-1.0075,0;

Duplicates CHEMBL5197128_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197128_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197128_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197128_p0.sdf

Formula	C₂₇H₃₁N₅O₃
MW	473.57
InChIKey	GTYQBMHURMYYGD-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	4.369
PSA	86.8
MR	143.061
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.9256
PM7_Total_Energy_ev	-5551.06526
PM7_Electronic_Energy_ev	-50454.87439
PM7_Dipole_Debye	5.86
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.877
PM7_LUMO_Energy_ev	-0.671
PM7_COSMO_Area_square_ang	499.99
PM7_COSMO_Volue_cubic_ang	577.3
PM7_Electron_Affinity_ev	0.671
PM7_Ionization_Energy_ev	8.877
PM7_Energy_Gap_ev	8.206
PM7_Global_Hardness_ev	4.103
PM7_Global_Softness_ev	0.24372410431391664
PM7_Chemical_Potential_ev	-4.774
PM7_Electronigativity_ev	4.774
PM7_Back_Donation_Energy_ev	-1.02575
PM7_Electrophilicity_ev	2.7773672922252013
OPENEYE_Name	3-pyridylmethyl ~{N}-[[4-[[2-(4-ethylpiperazin-1-yl)benzoyl]amino]phenyl]methyl]carbamate
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)CNC(=O)OCc3cccnc3)N4CCN(CC4)CC
Canonical_SMILES	CCN1CCN(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)/f/h29-30H
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)
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:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:11.9263,3.8565,0;11.9336,4.8565,0;-.8675,.4975,0;11.0595,3.3578,0;;6.0622,1.49,0;6.9275,-.0138,0;11.0653,5.3629,0;6.9335,1.9913,0;7.7988,.4875,0;-.8675,1.5027,0;.8675,1.5027,0;10.1912,3.8642,0;6.0636,.49,0;.8675,.4975,0;10.1897,4.8693,0;7.8062,1.4926,0;8.6744,2.9914,0;3.4648,-.0063,0;8.459,4.8746,0;9.333,6.3731,0;7.5908,5.3809,0;8.4648,6.8795,0;5.8618,7.3935,0;5.1969,-.0088,0;1.7328,-.0038,0;6.7256,6.8897,0;0,2.0104,0;9.3258,5.3731,0;7.5894,6.3859,0;8.6729,1.9914,0;4.3301,-.5075,0;7.8091,3.4926,0;3.4663,.9937,0;2.5981,-.505,0;12.3582,3.6046,0;12.3681,5.1039,0;-1.3001,.2469,0;11.058,2.8578,0;0,-.5,0;5.6292,1.74,0;6.9261,-.5138,0;11.069,5.8629,0;6.9327,2.4913,0;8.2307,.2356,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.7794,4.4907,0;8.1363,4.4927,0;9.5065,6.842,0;9.8249,6.2832,0;7.4186,4.9115,0;7.0984,5.468,0;8.1466,7.2651,0;8.7886,7.2605,0;5.6099,6.9616,0;6.1137,7.8254,0;5.4299,7.6454,0;5.4463,-.4422,0;4.9475,.4246,0;1.9834,.4289,0;1.4822,-.4364,0;6.9775,7.3216,0;6.4737,6.4578,0;9.1056,1.7408,0;4.3294,-1.0075,0;
Duplicates	CHEMBL5197128_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197128_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197128_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197128_p0.sdf