CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185020_p7 (2526774)

Formula C₂₂H₂₄F₃N₆O₄

MW 493.47

InChIKey JGDXAQJTSNGXGW-WCOZVIDZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 1.1683

PSA 111.74

MR 127.55

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.50488

PM7_Total_Energy_ev -6716.04884

PM7_Electronic_Energy_ev -53944.38785

PM7_Dipole_Debye 21.72102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.623

PM7_LUMO_Energy_ev -4.611

PM7_COSMO_Area_square_ang 467.93

PM7_COSMO_Volue_cubic_ang 531.25

PM7_Electron_Affinity_ev 4.611

PM7_Ionization_Energy_ev 11.623

PM7_Energy_Gap_ev 7.012

PM7_Global_Hardness_ev 3.506

PM7_Global_Softness_ev 0.2852253280091272

PM7_Chemical_Potential_ev -8.117

PM7_Electronigativity_ev 8.117

PM7_Back_Donation_Energy_ev -0.8765

PM7_Electrophilicity_ev 9.396133628066172

OPENEYE_Name 2-[(1,3-dimethyl-7-morpholino-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)N4CCOCC4

Canonical_SMILES O=C(Nc1ccc(cc1)C(F)(F)F)CNc1cc([nH+]c2c1c(=O)n(C)c(=O)n2C)N1CCOCC1

InChI 1/C22H23F3N6O4/c1-29-19-18(20(33)30(2)21(29)34)15(11-16(28-19)31-7-9-35-10-8-31)26-12-17(32)27-14-5-3-13(4-6-14)22(23,24)25/h3-6,11H,7-10,12H2,1-2H3,(H,26,28)(H,27,32)/p+1/fC22H24F3N6O4/h26-28H/q+1

InChI_3D 1S/C22H23F3N6O4/c1-29-19-18(20(33)30(2)21(29)34)15(11-16(28-19)31-7-9-35-10-8-31)26-12-17(32)27-14-5-3-13(4-6-14)22(23,24)25/h3-6,11H,7-10,12H2,1-2H3,(H,26,28)(H,27,32)/p+1

AuxInfo 1/1/N:19,20,1,2,3,4,15,16,17,18,5,21,7,8,9,10,14,6,11,12,13,22,33,34,35,28,27,23,24,26,25,31,29,30,32/E:(3,4)(5,6)(7,8)(9,10)(23,24,25)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5s6;s5;d6;s6;;;;;s15;s16;;;s14;s7;d10s11;s11s13s19;s10s15s16;s12s13s20;s8s14;s9s21;d12;d13;d14;s17s18;s22;s22;s22;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s27;s28;s23;/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;-.861,-1.5013,0;-1.7306,.0001,0;-1.7308,-2.0051,0;-2.6004,-.5038,0;2.6036,-2.2489,0;4.3394,1.5081,0;.0019,3.0135,0;-5.2033,5.0187,0;.8679,-.4978,0;2.6038,-.4989,0;-.8653,-.5012,0;3.4735,1.0079,0;-1.7302,3.0135,0;.8679,2.5135,0;2.5985,2.5124,0;4.3408,-.4979,0;-.8642,4.5135,0;-2.6049,-1.5089,0;-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;-.3689,-1.4128,0;-.6889,-1.9707,0;-2.0522,.3829,0;-1.409,.3829,0;-1.4081,-2.387,0;-2.0501,-2.3898,0;-3.0931,-.5894,0;-2.7712,-.0338,0;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;.2519,3.4465,0;-.2481,2.5805,0;-1.7302,2.5135,0;1.3009,2.7635,0;.8677,-.9978,0;

Duplicates CHEMBL5185020_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185020_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185020_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185020_p7.sdf

Formula	C₂₂H₂₄F₃N₆O₄
MW	493.47
InChIKey	JGDXAQJTSNGXGW-WCOZVIDZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	1.1683
PSA	111.74
MR	127.55
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.50488
PM7_Total_Energy_ev	-6716.04884
PM7_Electronic_Energy_ev	-53944.38785
PM7_Dipole_Debye	21.72102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.623
PM7_LUMO_Energy_ev	-4.611
PM7_COSMO_Area_square_ang	467.93
PM7_COSMO_Volue_cubic_ang	531.25
PM7_Electron_Affinity_ev	4.611
PM7_Ionization_Energy_ev	11.623
PM7_Energy_Gap_ev	7.012
PM7_Global_Hardness_ev	3.506
PM7_Global_Softness_ev	0.2852253280091272
PM7_Chemical_Potential_ev	-8.117
PM7_Electronigativity_ev	8.117
PM7_Back_Donation_Energy_ev	-0.8765
PM7_Electrophilicity_ev	9.396133628066172
OPENEYE_Name	2-[(1,3-dimethyl-7-morpholino-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)N4CCOCC4
Canonical_SMILES	O=C(Nc1ccc(cc1)C(F)(F)F)CNc1cc([nH+]c2c1c(=O)n(C)c(=O)n2C)N1CCOCC1
InChI	1/C22H23F3N6O4/c1-29-19-18(20(33)30(2)21(29)34)15(11-16(28-19)31-7-9-35-10-8-31)26-12-17(32)27-14-5-3-13(4-6-14)22(23,24)25/h3-6,11H,7-10,12H2,1-2H3,(H,26,28)(H,27,32)/p+1/fC22H24F3N6O4/h26-28H/q+1
InChI_3D	1S/C22H23F3N6O4/c1-29-19-18(20(33)30(2)21(29)34)15(11-16(28-19)31-7-9-35-10-8-31)26-12-17(32)27-14-5-3-13(4-6-14)22(23,24)25/h3-6,11H,7-10,12H2,1-2H3,(H,26,28)(H,27,32)/p+1
AuxInfo	1/1/N:19,20,1,2,3,4,15,16,17,18,5,21,7,8,9,10,14,6,11,12,13,22,33,34,35,28,27,23,24,26,25,31,29,30,32/E:(3,4)(5,6)(7,8)(9,10)(23,24,25)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5s6;s5;d6;s6;;;;;s15;s16;;;s14;s7;d10s11;s11s13s19;s10s15s16;s12s13s20;s8s14;s9s21;d12;d13;d14;s17s18;s22;s22;s22;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s27;s28;s23;/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;-.861,-1.5013,0;-1.7306,.0001,0;-1.7308,-2.0051,0;-2.6004,-.5038,0;2.6036,-2.2489,0;4.3394,1.5081,0;.0019,3.0135,0;-5.2033,5.0187,0;.8679,-.4978,0;2.6038,-.4989,0;-.8653,-.5012,0;3.4735,1.0079,0;-1.7302,3.0135,0;.8679,2.5135,0;2.5985,2.5124,0;4.3408,-.4979,0;-.8642,4.5135,0;-2.6049,-1.5089,0;-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;-.3689,-1.4128,0;-.6889,-1.9707,0;-2.0522,.3829,0;-1.409,.3829,0;-1.4081,-2.387,0;-2.0501,-2.3898,0;-3.0931,-.5894,0;-2.7712,-.0338,0;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;.2519,3.4465,0;-.2481,2.5805,0;-1.7302,2.5135,0;1.3009,2.7635,0;.8677,-.9978,0;
Duplicates	CHEMBL5185020_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185020_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185020_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185020_p7.sdf