CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185959_p7 (2527780)

Formula C₂₃H₂₈F₃N₇O₃

MW 507.52

InChIKey LTBSBNDWVGDOHY-YBPJBTOZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.16

logP 1.2356

PSA 106.95

MR 139.046

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.82595

PM7_Total_Energy_ev -6774.95186

PM7_Electronic_Energy_ev -59267.21008

PM7_Dipole_Debye 33.70908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.554

PM7_LUMO_Energy_ev -7.088

PM7_COSMO_Area_square_ang 482.37

PM7_COSMO_Volue_cubic_ang 566.11

PM7_Electron_Affinity_ev 7.088

PM7_Ionization_Energy_ev 13.554

PM7_Energy_Gap_ev 6.466

PM7_Global_Hardness_ev 3.233

PM7_Global_Softness_ev 0.30931023816888337

PM7_Chemical_Potential_ev -10.321

PM7_Electronigativity_ev 10.321

PM7_Back_Donation_Energy_ev -0.80825

PM7_Electrophilicity_ev 16.474333591091867

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-(trifluoromethyl)phenyl]acetamide

SMILES c1cc(ccc1C(F)(F)F)NC(=O)CNc2cc([nH+]c3c2c(=O)n(c(=O)n3C)C)N4CC[NH+](CC4)C

Canonical_SMILES C[NH+]1CCN(CC1)c1cc(NCC(=O)Nc2ccc(cc2)C(F)(F)F)c2c([nH+]1)n(C)c(=O)n(c2=O)C

InChI 1/C23H26F3N7O3/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)28-15-6-4-14(5-7-15)23(24,25)26/h4-7,12H,8-11,13H2,1-3H3,(H,27,29)(H,28,34)/p+2/fC23H28F3N7O3/h27-30H/q+2

InChI_3D 1S/C23H26F3N7O3/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)28-15-6-4-14(5-7-15)23(24,25)26/h4-7,12H,8-11,13H2,1-3H3,(H,27,29)(H,28,34)/p+2

AuxInfo 1/1/N:21,19,20,1,2,3,4,17,18,15,16,5,22,7,8,9,10,14,6,11,12,13,23,34,35,36,30,29,24,28,25,27,26,33,31,32/E:(4,5)(6,7)(8,9)(10,11)(24,25,26)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5s6;s5;d6;s6;;;;;s15;s16;;;;s14;s7;d10s11;s11s13s19;s10s15s16;s12s13s20;s17s18s21;s8s14;s9s22;d12;d13;d14;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:-3.4727,5.0212,0;-4.3402,3.5187,0;-2.6021,4.5186,0;-3.4696,3.0161,0;0,1.0057,0;1.7358,1.0057,0;-4.3373,4.5187,0;-2.5962,3.5135,0;.8679,1.5135,0;;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;-5.2033,5.0187,0;.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;-5.7033,4.1527,0;-4.7033,5.8847,0;-6.0693,5.5187,0;-3.4734,5.5212,0;-4.7735,3.2693,0;-2.1699,4.7699,0;-3.4711,2.5161,0;-.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 CHEMBL5185959_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185959_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185959_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185959_p7.sdf

Formula	C₂₃H₂₈F₃N₇O₃
MW	507.52
InChIKey	LTBSBNDWVGDOHY-YBPJBTOZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.16
logP	1.2356
PSA	106.95
MR	139.046
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.82595
PM7_Total_Energy_ev	-6774.95186
PM7_Electronic_Energy_ev	-59267.21008
PM7_Dipole_Debye	33.70908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.554
PM7_LUMO_Energy_ev	-7.088
PM7_COSMO_Area_square_ang	482.37
PM7_COSMO_Volue_cubic_ang	566.11
PM7_Electron_Affinity_ev	7.088
PM7_Ionization_Energy_ev	13.554
PM7_Energy_Gap_ev	6.466
PM7_Global_Hardness_ev	3.233
PM7_Global_Softness_ev	0.30931023816888337
PM7_Chemical_Potential_ev	-10.321
PM7_Electronigativity_ev	10.321
PM7_Back_Donation_Energy_ev	-0.80825
PM7_Electrophilicity_ev	16.474333591091867
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-(trifluoromethyl)phenyl]acetamide
SMILES	c1cc(ccc1C(F)(F)F)NC(=O)CNc2cc([nH+]c3c2c(=O)n(c(=O)n3C)C)N4CC[NH+](CC4)C
Canonical_SMILES	C[NH+]1CCN(CC1)c1cc(NCC(=O)Nc2ccc(cc2)C(F)(F)F)c2c([nH+]1)n(C)c(=O)n(c2=O)C
InChI	1/C23H26F3N7O3/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)28-15-6-4-14(5-7-15)23(24,25)26/h4-7,12H,8-11,13H2,1-3H3,(H,27,29)(H,28,34)/p+2/fC23H28F3N7O3/h27-30H/q+2
InChI_3D	1S/C23H26F3N7O3/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)28-15-6-4-14(5-7-15)23(24,25)26/h4-7,12H,8-11,13H2,1-3H3,(H,27,29)(H,28,34)/p+2
AuxInfo	1/1/N:21,19,20,1,2,3,4,17,18,15,16,5,22,7,8,9,10,14,6,11,12,13,23,34,35,36,30,29,24,28,25,27,26,33,31,32/E:(4,5)(6,7)(8,9)(10,11)(24,25,26)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+NNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5s6;s5;d6;s6;;;;;s15;s16;;;;s14;s7;d10s11;s11s13s19;s10s15s16;s12s13s20;s17s18s21;s8s14;s9s22;d12;d13;d14;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:-3.4727,5.0212,0;-4.3402,3.5187,0;-2.6021,4.5186,0;-3.4696,3.0161,0;0,1.0057,0;1.7358,1.0057,0;-4.3373,4.5187,0;-2.5962,3.5135,0;.8679,1.5135,0;;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;-5.2033,5.0187,0;.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;-5.7033,4.1527,0;-4.7033,5.8847,0;-6.0693,5.5187,0;-3.4734,5.5212,0;-4.7735,3.2693,0;-2.1699,4.7699,0;-3.4711,2.5161,0;-.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	CHEMBL5185959_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185959_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185959_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185959_p7.sdf