CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198986_p7 (2541939)

Formula C₂₃H₂₈F₃N₇O₄

MW 523.52

InChIKey XWHXHFVNJJBJPN-YCUYKKIXNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 65

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.66

logP 1.1154

PSA 116.18

MR 140.727

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.41591

PM7_Total_Energy_ev -7070.11525

PM7_Electronic_Energy_ev -62218.76296

PM7_Dipole_Debye 32.65688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.934

PM7_LUMO_Energy_ev -7.026

PM7_COSMO_Area_square_ang 491.27

PM7_COSMO_Volue_cubic_ang 574.06

PM7_Electron_Affinity_ev 7.026

PM7_Ionization_Energy_ev 12.934

PM7_Energy_Gap_ev 5.908

PM7_Global_Hardness_ev 2.954

PM7_Global_Softness_ev 0.33852403520649965

PM7_Chemical_Potential_ev -9.98

PM7_Electronigativity_ev 9.98

PM7_Back_Donation_Energy_ev -0.7385

PM7_Electrophilicity_ev 16.858564658090724

OPENEYE_Name 2-[[1,3-dimethyl-7-(4-methylpiperazin-4-ium-1-yl)-2,4-dioxo-pyrido[2,3-d]pyrimidin-8-ium-5-yl]amino]-~{N}-[4-(trifluoromethoxy)phenyl]acetamide

SMILES c1cc(ccc1NC(=O)CNc2cc([nH+]c3c2c(=O)n(c(=O)n3C)C)N4CC[NH+](CC4)C)OC(F)(F)F

Canonical_SMILES C[NH+]1CCN(CC1)c1cc(NCC(=O)Nc2ccc(cc2)OC(F)(F)F)c2c([nH+]1)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)/p+2/fC23H28F3N7O4/h27-30H/q+2

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)/p+2

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:65nCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;s28;/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;-1.7307,-.0001,0;-.8611,-1.5012,0;-2.6004,-.5039,0;-1.7309,-2.005,0;2.6036,-2.2489,0;4.3394,1.5081,0;-4.328,-1.204,0;.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;-1.4091,.3828,0;-2.0522,.3828,0;-.689,-1.9707,0;-.369,-1.4128,0;-2.7712,-.0339,0;-3.093,-.5895,0;-2.0502,-2.3897,0;-1.4082,-2.3869,0;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;-4.241,-.7117,0;-4.4151,-1.6964,0;-4.8204,-1.117,0;.2519,3.4465,0;-.2481,2.5805,0;-1.7302,2.5135,0;1.3009,2.7635,0;.8677,-.9978,0;-2.7742,-1.9792,0;

Duplicates CHEMBL5198986_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198986_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198986_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198986_p7.sdf

Formula	C₂₃H₂₈F₃N₇O₄
MW	523.52
InChIKey	XWHXHFVNJJBJPN-YCUYKKIXNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	65
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.66
logP	1.1154
PSA	116.18
MR	140.727
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.41591
PM7_Total_Energy_ev	-7070.11525
PM7_Electronic_Energy_ev	-62218.76296
PM7_Dipole_Debye	32.65688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.934
PM7_LUMO_Energy_ev	-7.026
PM7_COSMO_Area_square_ang	491.27
PM7_COSMO_Volue_cubic_ang	574.06
PM7_Electron_Affinity_ev	7.026
PM7_Ionization_Energy_ev	12.934
PM7_Energy_Gap_ev	5.908
PM7_Global_Hardness_ev	2.954
PM7_Global_Softness_ev	0.33852403520649965
PM7_Chemical_Potential_ev	-9.98
PM7_Electronigativity_ev	9.98
PM7_Back_Donation_Energy_ev	-0.7385
PM7_Electrophilicity_ev	16.858564658090724
OPENEYE_Name	2-[[1,3-dimethyl-7-(4-methylpiperazin-4-ium-1-yl)-2,4-dioxo-pyrido[2,3-d]pyrimidin-8-ium-5-yl]amino]-~{N}-[4-(trifluoromethoxy)phenyl]acetamide
SMILES	c1cc(ccc1NC(=O)CNc2cc([nH+]c3c2c(=O)n(c(=O)n3C)C)N4CC[NH+](CC4)C)OC(F)(F)F
Canonical_SMILES	C[NH+]1CCN(CC1)c1cc(NCC(=O)Nc2ccc(cc2)OC(F)(F)F)c2c([nH+]1)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)/p+2/fC23H28F3N7O4/h27-30H/q+2
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)/p+2
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:65nCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;s28;/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;-1.7307,-.0001,0;-.8611,-1.5012,0;-2.6004,-.5039,0;-1.7309,-2.005,0;2.6036,-2.2489,0;4.3394,1.5081,0;-4.328,-1.204,0;.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;-1.4091,.3828,0;-2.0522,.3828,0;-.689,-1.9707,0;-.369,-1.4128,0;-2.7712,-.0339,0;-3.093,-.5895,0;-2.0502,-2.3897,0;-1.4082,-2.3869,0;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;-4.241,-.7117,0;-4.4151,-1.6964,0;-4.8204,-1.117,0;.2519,3.4465,0;-.2481,2.5805,0;-1.7302,2.5135,0;1.3009,2.7635,0;.8677,-.9978,0;-2.7742,-1.9792,0;
Duplicates	CHEMBL5198986_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198986_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198986_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198986_p7.sdf