CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194499_p0 (2537111)

Formula C₂₉H₃₂F₃N₅O₃

MW 555.6

InChIKey GQTXDUXACYMXPD-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.19

logP 3.9108

PSA 80.91

MR 157.951

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.84304

PM7_Total_Energy_ev -7207.33883

PM7_Electronic_Energy_ev -67037.33566

PM7_Dipole_Debye 5.23109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.779

PM7_LUMO_Energy_ev -1.344

PM7_COSMO_Area_square_ang 528.22

PM7_COSMO_Volue_cubic_ang 632.13

PM7_Electron_Affinity_ev 1.344

PM7_Ionization_Energy_ev 8.779

PM7_Energy_Gap_ev 7.435

PM7_Global_Hardness_ev 3.7175

PM7_Global_Softness_ev 0.26899798251513113

PM7_Chemical_Potential_ev -5.0615

PM7_Electronigativity_ev 5.0615

PM7_Back_Donation_Energy_ev -0.929375

PM7_Electrophilicity_ev 3.445700369872226

OPENEYE_Name ~{N}-[2-(4-methylpiperazin-1-yl)-5-[4-(morpholinomethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1~{H}-pyridine-3-carboxamide

SMILES c1cc(ccc1c2ccc(c(c2)NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)N4CCN(CC4)C)CN5CCOCC5

Canonical_SMILES CN1CCN(CC1)c1ccc(cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)c1ccc(cc1)CN1CCOCC1

InChI 1/C29H32F3N5O3/c1-35-8-10-37(11-9-35)26-7-6-22(21-4-2-20(3-5-21)19-36-12-14-40-15-13-36)16-25(26)34-28(39)23-18-33-27(38)17-24(23)29(30,31)32/h2-7,16-18H,8-15,19H2,1H3,(H,33,38)(H,34,39)/f/h33-34H

InChI_3D 1S/C29H32F3N5O3/c1-35-8-10-37(11-9-35)26-7-6-22(21-4-2-20(3-5-21)19-36-12-14-40-15-13-36)16-25(26)34-28(39)23-18-33-27(38)17-24(23)29(30,31)32/h2-7,16-18H,8-15,19H2,1H3,(H,33,38)(H,34,39)

AuxInfo 1/1/N:27,4,5,1,2,3,6,21,22,19,20,23,24,25,26,7,13,14,28,10,8,9,15,16,12,11,17,18,29,38,39,40,30,34,32,33,31,35,36,37/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)(30,31,32)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7s8;s4d5;s6;s7d11;;;d14;d13s15;s13;s15;;;s19;s20;;;s23;s24;;s10;s16;s14s17;s11s19s20;s21s22s27;s23s24s28;s12s18;d17;d18;s25s26;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s30;s34;/rC:4.1206,-3.3887,0;5.8556,-3.3887,0;5.8534,-1.3899,0;4.1206,-4.3939,0;5.8556,-4.3939,0;5.8578,-.3899,0;4.1183,-1.3873,0;4.9881,-2.8912,0;4.9881,-1.8912,0;4.9881,-4.9016,0;4.988,.1139,0;4.1138,-.3822,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;;-.8675,1.5027,0;2.3818,-.3797,0;5.8653,2.3577,0;4.1305,2.3653,0;5.8697,3.3628,0;4.1349,3.3704,0;4.1206,-7.3991,0;5.8556,-7.3991,0;4.1206,-8.4043,0;5.8556,-8.4043,0;5.0089,4.8741,0;4.9881,-5.9016,0;0,-1,0;0,2.0104,0;4.9957,1.8639,0;5.0045,3.8741,0;4.9881,-6.9016,0;3.2485,.119,0;-1.735,2.0001,0;2.3803,-1.3797,0;4.9881,-8.912,0;1,-1,0;-1,-1,0;0,-2,0;3.6879,-3.1381,0;6.2882,-3.1381,0;6.2861,-1.6406,0;3.6868,-4.6426,0;6.2893,-4.6426,0;6.2915,-.1412,0;3.6857,-1.638,0;-1.3001,.2469,0;1.3012,1.7514,0;6.0333,1.8868,0;6.3581,2.4419,0;3.6384,2.4539,0;3.9583,1.8959,0;6.3615,3.2729,0;6.0446,3.8312,0;3.9642,3.8404,0;3.6423,3.2848,0;3.9505,-6.9289,0;3.6281,-7.4855,0;6.3481,-7.4855,0;6.0257,-6.9289,0;3.6284,-8.3165,0;3.9477,-8.8735,0;6.0284,-8.8735,0;6.3478,-8.3165,0;5.5089,4.8719,0;4.5089,4.8763,0;5.0111,5.3741,0;4.4881,-5.9016,0;5.4881,-5.9016,0;0,2.5104,0;3.2492,.619,0;

Duplicates CHEMBL5194499_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194499_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194499_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194499_p0.sdf

Formula	C₂₉H₃₂F₃N₅O₃
MW	555.6
InChIKey	GQTXDUXACYMXPD-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.19
logP	3.9108
PSA	80.91
MR	157.951
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.84304
PM7_Total_Energy_ev	-7207.33883
PM7_Electronic_Energy_ev	-67037.33566
PM7_Dipole_Debye	5.23109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.779
PM7_LUMO_Energy_ev	-1.344
PM7_COSMO_Area_square_ang	528.22
PM7_COSMO_Volue_cubic_ang	632.13
PM7_Electron_Affinity_ev	1.344
PM7_Ionization_Energy_ev	8.779
PM7_Energy_Gap_ev	7.435
PM7_Global_Hardness_ev	3.7175
PM7_Global_Softness_ev	0.26899798251513113
PM7_Chemical_Potential_ev	-5.0615
PM7_Electronigativity_ev	5.0615
PM7_Back_Donation_Energy_ev	-0.929375
PM7_Electrophilicity_ev	3.445700369872226
OPENEYE_Name	~{N}-[2-(4-methylpiperazin-1-yl)-5-[4-(morpholinomethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1~{H}-pyridine-3-carboxamide
SMILES	c1cc(ccc1c2ccc(c(c2)NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)N4CCN(CC4)C)CN5CCOCC5
Canonical_SMILES	CN1CCN(CC1)c1ccc(cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F)c1ccc(cc1)CN1CCOCC1
InChI	1/C29H32F3N5O3/c1-35-8-10-37(11-9-35)26-7-6-22(21-4-2-20(3-5-21)19-36-12-14-40-15-13-36)16-25(26)34-28(39)23-18-33-27(38)17-24(23)29(30,31)32/h2-7,16-18H,8-15,19H2,1H3,(H,33,38)(H,34,39)/f/h33-34H
InChI_3D	1S/C29H32F3N5O3/c1-35-8-10-37(11-9-35)26-7-6-22(21-4-2-20(3-5-21)19-36-12-14-40-15-13-36)16-25(26)34-28(39)23-18-33-27(38)17-24(23)29(30,31)32/h2-7,16-18H,8-15,19H2,1H3,(H,33,38)(H,34,39)
AuxInfo	1/1/N:27,4,5,1,2,3,6,21,22,19,20,23,24,25,26,7,13,14,28,10,8,9,15,16,12,11,17,18,29,38,39,40,30,34,32,33,31,35,36,37/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)(30,31,32)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7s8;s4d5;s6;s7d11;;;d14;d13s15;s13;s15;;;s19;s20;;;s23;s24;;s10;s16;s14s17;s11s19s20;s21s22s27;s23s24s28;s12s18;d17;d18;s25s26;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s30;s34;/rC:4.1206,-3.3887,0;5.8556,-3.3887,0;5.8534,-1.3899,0;4.1206,-4.3939,0;5.8556,-4.3939,0;5.8578,-.3899,0;4.1183,-1.3873,0;4.9881,-2.8912,0;4.9881,-1.8912,0;4.9881,-4.9016,0;4.988,.1139,0;4.1138,-.3822,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;;-.8675,1.5027,0;2.3818,-.3797,0;5.8653,2.3577,0;4.1305,2.3653,0;5.8697,3.3628,0;4.1349,3.3704,0;4.1206,-7.3991,0;5.8556,-7.3991,0;4.1206,-8.4043,0;5.8556,-8.4043,0;5.0089,4.8741,0;4.9881,-5.9016,0;0,-1,0;0,2.0104,0;4.9957,1.8639,0;5.0045,3.8741,0;4.9881,-6.9016,0;3.2485,.119,0;-1.735,2.0001,0;2.3803,-1.3797,0;4.9881,-8.912,0;1,-1,0;-1,-1,0;0,-2,0;3.6879,-3.1381,0;6.2882,-3.1381,0;6.2861,-1.6406,0;3.6868,-4.6426,0;6.2893,-4.6426,0;6.2915,-.1412,0;3.6857,-1.638,0;-1.3001,.2469,0;1.3012,1.7514,0;6.0333,1.8868,0;6.3581,2.4419,0;3.6384,2.4539,0;3.9583,1.8959,0;6.3615,3.2729,0;6.0446,3.8312,0;3.9642,3.8404,0;3.6423,3.2848,0;3.9505,-6.9289,0;3.6281,-7.4855,0;6.3481,-7.4855,0;6.0257,-6.9289,0;3.6284,-8.3165,0;3.9477,-8.8735,0;6.0284,-8.8735,0;6.3478,-8.3165,0;5.5089,4.8719,0;4.5089,4.8763,0;5.0111,5.3741,0;4.4881,-5.9016,0;5.4881,-5.9016,0;0,2.5104,0;3.2492,.619,0;
Duplicates	CHEMBL5194499_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194499_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194499_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194499_p0.sdf