CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198986_p0 (2541938)

Formula C₂₃H₂₆F₃N₇O₄

MW 521.5

InChIKey XWHXHFVNJJBJPN-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.7

logP 1.4821

PSA 113.73

MR 138.869

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.59442

PM7_Total_Energy_ev -7058.68142

PM7_Electronic_Energy_ev -59422.41109

PM7_Dipole_Debye 6.59953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.969

PM7_LUMO_Energy_ev -0.613

PM7_COSMO_Area_square_ang 494.89

PM7_COSMO_Volue_cubic_ang 568.14

PM7_Electron_Affinity_ev 0.613

PM7_Ionization_Energy_ev 8.969

PM7_Energy_Gap_ev 8.356

PM7_Global_Hardness_ev 4.178

PM7_Global_Softness_ev 0.23934897079942558

PM7_Chemical_Potential_ev -4.791

PM7_Electronigativity_ev 4.791

PM7_Back_Donation_Energy_ev -1.0445

PM7_Electrophilicity_ev 2.7469699617041647

OPENEYE_Name 2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxo-pyrido[2,3-d]pyrimidin-5-yl]amino]-~{N}-[4-(trifluoromethoxy)phenyl]acetamide

SMILES c1cc(ccc1NC(=O)CNc2cc(nc3c2c(=O)n(c(=O)n3C)C)N4CCN(CC4)C)OC(F)(F)F

Canonical_SMILES CN1CCN(CC1)c1cc(NCC(=O)Nc2ccc(cc2)OC(F)(F)F)c2c(n1)n(C)c(=O)n(c2=O)C

InChI 1/C23H26F3N7O4/c1-30-8-10-33(11-9-30)17-12-16(19-20(29-17)31(2)22(36)32(3)21(19)35)27-13-18(34)28-14-4-6-15(7-5-14)37-23(24,25)26/h4-7,12H,8-11,13H2,1-3H3,(H,27,29)(H,28,34)/f/h27-28H

InChI_3D 1S/C23H26F3N7O4/c1-30-8-10-33(11-9-30)17-12-16(19-20(29-17)31(2)22(36)32(3)21(19)35)27-13-18(34)28-14-4-6-15(7-5-14)37-23(24,25)26/h4-7,12H,8-11,13H2,1-3H3,(H,27,29)(H,28,34)

AuxInfo 1/1/N:21,19,20,1,2,3,4,17,18,15,16,5,22,7,9,8,10,14,6,11,12,13,23,35,36,37,30,29,24,28,25,27,26,33,31,32,34/E:(4,5)(6,7)(8,9)(10,11)(24,25,26)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;s6;;;;;s15;s16;;;;s14;;d10s11;s11s13s19;s10s15s16;s12s13s20;s17s18s21;s7s14;s8s22;d12;d13;d14;s9s23;s23;s23;s23;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s29;s30;/rC:-3.4608,3.011,0;-2.5933,4.5135,0;-4.3313,3.5136,0;-3.4638,5.0161,0;0,1.0057,0;1.7358,1.0057,0;-2.5962,3.5135,0;.8679,1.5135,0;-4.3373,4.5187,0;;1.7371,0,0;2.6012,1.5124,0;3.4748,.0022,0;-.8642,3.5135,0;-.8611,-1.5012,0;-1.7307,-.0001,0;-1.7309,-2.005,0;-2.6004,-.5039,0;2.6036,-2.2489,0;4.3394,1.5081,0;-3.4701,-2.01,0;.0019,3.0135,0;-6.7188,4.8937,0;.8679,-.4978,0;2.6038,-.4989,0;-.8653,-.5012,0;3.4735,1.0079,0;-2.6048,-1.5088,0;-1.7302,3.0135,0;.8679,2.5135,0;2.5985,2.5124,0;4.3408,-.4979,0;-.8642,4.5135,0;-5.8528,5.3937,0;-6.2188,4.0277,0;-7.2188,5.7597,0;-7.5849,4.3937,0;-3.4601,2.511,0;-2.1599,4.7629,0;-4.7636,3.2623,0;-3.4624,5.5161,0;-.4337,1.2544,0;-.369,-1.4128,0;-.689,-1.9707,0;-2.0522,.3828,0;-1.4091,.3828,0;-1.4082,-2.3869,0;-2.0502,-2.3897,0;-3.093,-.5895,0;-2.7712,-.0339,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;-3.2195,-2.4427,0;-3.7207,-1.5774,0;-3.9027,-2.2606,0;.2519,3.4465,0;-.2481,2.5805,0;-1.7302,2.5135,0;1.3009,2.7635,0;

Duplicates CHEMBL5198986_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198986_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198986_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198986_p0.sdf

Formula	C₂₃H₂₆F₃N₇O₄
MW	521.5
InChIKey	XWHXHFVNJJBJPN-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.7
logP	1.4821
PSA	113.73
MR	138.869
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.59442
PM7_Total_Energy_ev	-7058.68142
PM7_Electronic_Energy_ev	-59422.41109
PM7_Dipole_Debye	6.59953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.969
PM7_LUMO_Energy_ev	-0.613
PM7_COSMO_Area_square_ang	494.89
PM7_COSMO_Volue_cubic_ang	568.14
PM7_Electron_Affinity_ev	0.613
PM7_Ionization_Energy_ev	8.969
PM7_Energy_Gap_ev	8.356
PM7_Global_Hardness_ev	4.178
PM7_Global_Softness_ev	0.23934897079942558
PM7_Chemical_Potential_ev	-4.791
PM7_Electronigativity_ev	4.791
PM7_Back_Donation_Energy_ev	-1.0445
PM7_Electrophilicity_ev	2.7469699617041647
OPENEYE_Name	2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxo-pyrido[2,3-d]pyrimidin-5-yl]amino]-~{N}-[4-(trifluoromethoxy)phenyl]acetamide
SMILES	c1cc(ccc1NC(=O)CNc2cc(nc3c2c(=O)n(c(=O)n3C)C)N4CCN(CC4)C)OC(F)(F)F
Canonical_SMILES	CN1CCN(CC1)c1cc(NCC(=O)Nc2ccc(cc2)OC(F)(F)F)c2c(n1)n(C)c(=O)n(c2=O)C
InChI	1/C23H26F3N7O4/c1-30-8-10-33(11-9-30)17-12-16(19-20(29-17)31(2)22(36)32(3)21(19)35)27-13-18(34)28-14-4-6-15(7-5-14)37-23(24,25)26/h4-7,12H,8-11,13H2,1-3H3,(H,27,29)(H,28,34)/f/h27-28H
InChI_3D	1S/C23H26F3N7O4/c1-30-8-10-33(11-9-30)17-12-16(19-20(29-17)31(2)22(36)32(3)21(19)35)27-13-18(34)28-14-4-6-15(7-5-14)37-23(24,25)26/h4-7,12H,8-11,13H2,1-3H3,(H,27,29)(H,28,34)
AuxInfo	1/1/N:21,19,20,1,2,3,4,17,18,15,16,5,22,7,9,8,10,14,6,11,12,13,23,35,36,37,30,29,24,28,25,27,26,33,31,32,34/E:(4,5)(6,7)(8,9)(10,11)(24,25,26)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;s5;d6;s6;;;;;s15;s16;;;;s14;;d10s11;s11s13s19;s10s15s16;s12s13s20;s17s18s21;s7s14;s8s22;d12;d13;d14;s9s23;s23;s23;s23;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s29;s30;/rC:-3.4608,3.011,0;-2.5933,4.5135,0;-4.3313,3.5136,0;-3.4638,5.0161,0;0,1.0057,0;1.7358,1.0057,0;-2.5962,3.5135,0;.8679,1.5135,0;-4.3373,4.5187,0;;1.7371,0,0;2.6012,1.5124,0;3.4748,.0022,0;-.8642,3.5135,0;-.8611,-1.5012,0;-1.7307,-.0001,0;-1.7309,-2.005,0;-2.6004,-.5039,0;2.6036,-2.2489,0;4.3394,1.5081,0;-3.4701,-2.01,0;.0019,3.0135,0;-6.7188,4.8937,0;.8679,-.4978,0;2.6038,-.4989,0;-.8653,-.5012,0;3.4735,1.0079,0;-2.6048,-1.5088,0;-1.7302,3.0135,0;.8679,2.5135,0;2.5985,2.5124,0;4.3408,-.4979,0;-.8642,4.5135,0;-5.8528,5.3937,0;-6.2188,4.0277,0;-7.2188,5.7597,0;-7.5849,4.3937,0;-3.4601,2.511,0;-2.1599,4.7629,0;-4.7636,3.2623,0;-3.4624,5.5161,0;-.4337,1.2544,0;-.369,-1.4128,0;-.689,-1.9707,0;-2.0522,.3828,0;-1.4091,.3828,0;-1.4082,-2.3869,0;-2.0502,-2.3897,0;-3.093,-.5895,0;-2.7712,-.0339,0;3.1036,-2.249,0;2.1036,-2.2488,0;2.6035,-2.7489,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7582,0;-3.2195,-2.4427,0;-3.7207,-1.5774,0;-3.9027,-2.2606,0;.2519,3.4465,0;-.2481,2.5805,0;-1.7302,2.5135,0;1.3009,2.7635,0;
Duplicates	CHEMBL5198986_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198986_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198986_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198986_p0.sdf