CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198658_p7 (2541586)

Formula C₂₇H₂₉ClFN₄O₃

MW 512

InChIKey YVIIFQWVNDENNM-CIDDRNDPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.29

logP 5.4156

PSA 80.31

MR 148.519

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.34892

PM7_Total_Energy_ev -6063.62551

PM7_Electronic_Energy_ev -56498.63037

PM7_Dipole_Debye 28.96211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.777

PM7_LUMO_Energy_ev -4.125

PM7_COSMO_Area_square_ang 494.11

PM7_COSMO_Volue_cubic_ang 602.58

PM7_Electron_Affinity_ev 4.125

PM7_Ionization_Energy_ev 10.777

PM7_Energy_Gap_ev 6.652

PM7_Global_Hardness_ev 3.326

PM7_Global_Softness_ev 0.30066145520144316

PM7_Chemical_Potential_ev -7.451

PM7_Electronigativity_ev 7.451

PM7_Back_Donation_Energy_ev -0.8315

PM7_Electrophilicity_ev 8.345971286831029

OPENEYE_Name phenyl 3-[(5-amino-2-chloro-4-fluoro-3-methyl-benzoyl)-methyl-amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate

SMILES c1ccc(cc1)OC(=O)c2ccc(c(c2)N(C(=O)c3cc(c(c(c3Cl)C)F)N)C)N4CC[NH+](CC4)C

Canonical_SMILES C[NH+]1CCN(CC1)c1ccc(cc1N(C(=O)c1cc(N)c(c(c1Cl)C)F)C)C(=O)Oc1ccccc1

InChI 1/C27H28ClFN4O3/c1-17-24(28)20(16-21(30)25(17)29)26(34)32(3)23-15-18(27(35)36-19-7-5-4-6-8-19)9-10-22(23)33-13-11-31(2)12-14-33/h4-10,15-16H,11-14,30H2,1-3H3/p+1/fC27H29ClFN4O3/h31H/q+1

InChI_3D 1S/C27H28ClFN4O3/c1-17-24(28)20(16-21(30)25(17)29)26(34)32(3)23-15-18(27(35)36-19-7-5-4-6-8-19)9-10-22(23)33-13-11-31(2)12-14-33/h4-10,15-16H,11-14,30H2,1-3H3/p+1

AuxInfo 1/1/N:25,26,27,1,2,3,6,7,4,5,23,24,21,22,8,9,12,10,16,11,15,13,14,18,17,19,20,36,35,30,29,31,28,32,33,34/E:(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4d8;d9;;s5;s8d13;s9;d6s7;s12d15;s11d12;s11;s10;;;s21;s22;s12;;;s13s21s22;s23s24s26;s15;s14s19s27;d19;d20;s16s20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;s30;s29;/rC:1.7622,-8.7593,0;.8925,-8.2656,0;2.6275,-8.258,0;1.7395,-3.7477,0;1.7394,-2.7476,0;.8881,-7.2604,0;2.6231,-7.2528,0;.0043,-3.7527,0;-3.2607,-.8874,0;.8763,-4.2527,0;-2.3931,-.3796,0;-3.2695,1.1178,0;.8674,-2.2476,0;-.0046,-2.7476,0;-4.1282,-.39,0;1.7534,-6.7489,0;-4.137,.61,0;-2.3931,.6255,0;-.875,-1.2502,0;.8807,-5.2527,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.2783,2.1177,0;1.9949,2.851,0;-1.7366,-2.7527,0;.8674,-.4976,0;.8674,1.5126,0;-4.9913,-.8951,0;-.8721,-2.2502,0;-.0105,-.7476,0;.0169,-5.7565,0;1.749,-5.7489,0;-5.0067,1.1037,0;-1.5301,1.1306,0;1.7644,-9.2593,0;.461,-8.5181,0;3.0613,-8.5067,0;2.1732,-3.9964,0;2.172,-2.497,0;.4533,-7.0136,0;3.0557,-7.0022,0;-.4272,-4.0053,0;-3.2585,-1.3874,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-3.7783,2.1133,0;-2.7784,2.1222,0;-3.2828,2.6177,0;2.3773,2.5289,0;1.6125,3.1731,0;2.317,3.2334,0;-1.4853,-3.185,0;-1.9879,-2.3204,0;-2.1689,-3.004,0;-5.4258,-.6476,0;-4.9883,-1.395,0;.5453,1.895,0;

Duplicates CHEMBL5198658_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198658_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198658_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198658_p7.sdf

Formula	C₂₇H₂₉ClFN₄O₃
MW	512
InChIKey	YVIIFQWVNDENNM-CIDDRNDPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.29
logP	5.4156
PSA	80.31
MR	148.519
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.34892
PM7_Total_Energy_ev	-6063.62551
PM7_Electronic_Energy_ev	-56498.63037
PM7_Dipole_Debye	28.96211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.777
PM7_LUMO_Energy_ev	-4.125
PM7_COSMO_Area_square_ang	494.11
PM7_COSMO_Volue_cubic_ang	602.58
PM7_Electron_Affinity_ev	4.125
PM7_Ionization_Energy_ev	10.777
PM7_Energy_Gap_ev	6.652
PM7_Global_Hardness_ev	3.326
PM7_Global_Softness_ev	0.30066145520144316
PM7_Chemical_Potential_ev	-7.451
PM7_Electronigativity_ev	7.451
PM7_Back_Donation_Energy_ev	-0.8315
PM7_Electrophilicity_ev	8.345971286831029
OPENEYE_Name	phenyl 3-[(5-amino-2-chloro-4-fluoro-3-methyl-benzoyl)-methyl-amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate
SMILES	c1ccc(cc1)OC(=O)c2ccc(c(c2)N(C(=O)c3cc(c(c(c3Cl)C)F)N)C)N4CC[NH+](CC4)C
Canonical_SMILES	C[NH+]1CCN(CC1)c1ccc(cc1N(C(=O)c1cc(N)c(c(c1Cl)C)F)C)C(=O)Oc1ccccc1
InChI	1/C27H28ClFN4O3/c1-17-24(28)20(16-21(30)25(17)29)26(34)32(3)23-15-18(27(35)36-19-7-5-4-6-8-19)9-10-22(23)33-13-11-31(2)12-14-33/h4-10,15-16H,11-14,30H2,1-3H3/p+1/fC27H29ClFN4O3/h31H/q+1
InChI_3D	1S/C27H28ClFN4O3/c1-17-24(28)20(16-21(30)25(17)29)26(34)32(3)23-15-18(27(35)36-19-7-5-4-6-8-19)9-10-22(23)33-13-11-31(2)12-14-33/h4-10,15-16H,11-14,30H2,1-3H3/p+1
AuxInfo	1/1/N:25,26,27,1,2,3,6,7,4,5,23,24,21,22,8,9,12,10,16,11,15,13,14,18,17,19,20,36,35,30,29,31,28,32,33,34/E:(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4d8;d9;;s5;s8d13;s9;d6s7;s12d15;s11d12;s11;s10;;;s21;s22;s12;;;s13s21s22;s23s24s26;s15;s14s19s27;d19;d20;s16s20;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;s30;s29;/rC:1.7622,-8.7593,0;.8925,-8.2656,0;2.6275,-8.258,0;1.7395,-3.7477,0;1.7394,-2.7476,0;.8881,-7.2604,0;2.6231,-7.2528,0;.0043,-3.7527,0;-3.2607,-.8874,0;.8763,-4.2527,0;-2.3931,-.3796,0;-3.2695,1.1178,0;.8674,-2.2476,0;-.0046,-2.7476,0;-4.1282,-.39,0;1.7534,-6.7489,0;-4.137,.61,0;-2.3931,.6255,0;-.875,-1.2502,0;.8807,-5.2527,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.2783,2.1177,0;1.9949,2.851,0;-1.7366,-2.7527,0;.8674,-.4976,0;.8674,1.5126,0;-4.9913,-.8951,0;-.8721,-2.2502,0;-.0105,-.7476,0;.0169,-5.7565,0;1.749,-5.7489,0;-5.0067,1.1037,0;-1.5301,1.1306,0;1.7644,-9.2593,0;.461,-8.5181,0;3.0613,-8.5067,0;2.1732,-3.9964,0;2.172,-2.497,0;.4533,-7.0136,0;3.0557,-7.0022,0;-.4272,-4.0053,0;-3.2585,-1.3874,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-3.7783,2.1133,0;-2.7784,2.1222,0;-3.2828,2.6177,0;2.3773,2.5289,0;1.6125,3.1731,0;2.317,3.2334,0;-1.4853,-3.185,0;-1.9879,-2.3204,0;-2.1689,-3.004,0;-5.4258,-.6476,0;-4.9883,-1.395,0;.5453,1.895,0;
Duplicates	CHEMBL5198658_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198658_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198658_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198658_p7.sdf