CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16081_p7 (12815)

Formula C₂₀H₁₉F₃N₇O₂

MW 446.42

InChIKey XPIHPLVWOUDMPF-MWPAOSCPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 2.8223

PSA 103.47

MR 110.603

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.25713

PM7_Total_Energy_ev -5995.33381

PM7_Electronic_Energy_ev -44075.67316

PM7_Dipole_Debye 38.93925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.666

PM7_LUMO_Energy_ev -4.163

PM7_COSMO_Area_square_ang 440.94

PM7_COSMO_Volue_cubic_ang 484.43

PM7_Electron_Affinity_ev 4.163

PM7_Ionization_Energy_ev 10.666

PM7_Energy_Gap_ev 6.503

PM7_Global_Hardness_ev 3.2515

PM7_Global_Softness_ev 0.30755036137167463

PM7_Chemical_Potential_ev -7.4145

PM7_Electronigativity_ev 7.4145

PM7_Back_Donation_Energy_ev -0.812875

PM7_Electrophilicity_ev 8.453761379363371

OPENEYE_Name methyl-[[6-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]ammonium

SMILES c1cc(cc2c1n(cc2)C(=O)Nc3cc(n(n3)C)C(F)(F)F)Oc4cc(ncn4)C[NH2+]C

Canonical_SMILES C[NH2+]Cc1ncnc(c1)Oc1ccc2c(c1)ccn2C(=O)Nc1nn(c(c1)C(F)(F)F)C

InChI 1/C20H18F3N7O2/c1-24-10-13-8-18(26-11-25-13)32-14-3-4-15-12(7-14)5-6-30(15)19(31)27-17-9-16(20(21,22)23)29(2)28-17/h3-9,11,24H,10H2,1-2H3,(H,27,28,31)/p+1/fC20H19F3N7O2/h24,27H/q+1

InChI_3D 1S/C20H18F3N7O2/c1-24-10-13-8-18(26-11-25-13)32-14-3-4-15-12(7-14)5-6-30(15)19(31)27-17-9-16(20(21,22)23)29(2)28-17/h3-9,11,24H,10H2,1-2H3,(H,27,28,31)/p+1

AuxInfo 1/1/N:18,17,2,1,3,7,4,5,6,19,8,9,12,11,10,13,14,15,16,20,30,31,32,27,21,22,26,23,25,24,28,29/E:(21,22,23)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;;s3s4;s1d9;s2d4;d5;d6;s6;s5;;;;s12;s13;d8s12;s8d15;d14;s7s10s16;s13s17s23;s14s16;s18s19;d16;s11s15;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s26;s27;s27;/rC:.868,1.5138,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;-2.596,-.5061,0;3.6997,4.2341,0;3.2858,.5023,0;-2.6019,1.4988,0;1.736,-.0012,0;1.736,1.0058,0;;-3.4671,-.0049,0;4.2881,5.0446,0;4.29,3.4269,0;-1.732,-.0025,0;3.0028,2.268,0;6.0494,5.3271,0;-6.0587,-1.5161,0;-4.331,-.5086,0;3.9775,5.9951,0;-3.4744,1.0001,0;-1.7307,.9975,0;5.2423,3.7332,0;2.6938,1.3169,0;5.2415,4.7378,0;3.981,2.4759,0;-5.1948,-1.0124,0;2.3337,3.0111,0;-.8653,-.5013,0;4.9281,6.3057,0;3.027,5.6846,0;3.6669,6.9457,0;.868,2.0138,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;-2.5945,-1.0061,0;3.1997,4.2332,0;3.7858,.5023,0;-2.6012,1.9988,0;5.7548,5.731,0;6.3441,4.9231,0;6.4534,5.6217,0;-5.8068,-1.948,0;-6.3105,-1.0842,0;-6.4906,-1.768,0;-4.0791,-.9405,0;-4.5828,-.0767,0;4.3155,2.1043,0;-5.4467,-.5804,0;-4.9429,-1.4443,0;

Duplicates DB16081_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16081_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16081_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16081_p7.sdf

Formula	C₂₀H₁₉F₃N₇O₂
MW	446.42
InChIKey	XPIHPLVWOUDMPF-MWPAOSCPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	2.8223
PSA	103.47
MR	110.603
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.25713
PM7_Total_Energy_ev	-5995.33381
PM7_Electronic_Energy_ev	-44075.67316
PM7_Dipole_Debye	38.93925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.666
PM7_LUMO_Energy_ev	-4.163
PM7_COSMO_Area_square_ang	440.94
PM7_COSMO_Volue_cubic_ang	484.43
PM7_Electron_Affinity_ev	4.163
PM7_Ionization_Energy_ev	10.666
PM7_Energy_Gap_ev	6.503
PM7_Global_Hardness_ev	3.2515
PM7_Global_Softness_ev	0.30755036137167463
PM7_Chemical_Potential_ev	-7.4145
PM7_Electronigativity_ev	7.4145
PM7_Back_Donation_Energy_ev	-0.812875
PM7_Electrophilicity_ev	8.453761379363371
OPENEYE_Name	methyl-[[6-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]ammonium
SMILES	c1cc(cc2c1n(cc2)C(=O)Nc3cc(n(n3)C)C(F)(F)F)Oc4cc(ncn4)C[NH2+]C
Canonical_SMILES	C[NH2+]Cc1ncnc(c1)Oc1ccc2c(c1)ccn2C(=O)Nc1nn(c(c1)C(F)(F)F)C
InChI	1/C20H18F3N7O2/c1-24-10-13-8-18(26-11-25-13)32-14-3-4-15-12(7-14)5-6-30(15)19(31)27-17-9-16(20(21,22)23)29(2)28-17/h3-9,11,24H,10H2,1-2H3,(H,27,28,31)/p+1/fC20H19F3N7O2/h24,27H/q+1
InChI_3D	1S/C20H18F3N7O2/c1-24-10-13-8-18(26-11-25-13)32-14-3-4-15-12(7-14)5-6-30(15)19(31)27-17-9-16(20(21,22)23)29(2)28-17/h3-9,11,24H,10H2,1-2H3,(H,27,28,31)/p+1
AuxInfo	1/1/N:18,17,2,1,3,7,4,5,6,19,8,9,12,11,10,13,14,15,16,20,30,31,32,27,21,22,26,23,25,24,28,29/E:(21,22,23)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOFFFHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;;s3s4;s1d9;s2d4;d5;d6;s6;s5;;;;s12;s13;d8s12;s8d15;d14;s7s10s16;s13s17s23;s14s16;s18s19;d16;s11s15;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s26;s27;s27;/rC:.868,1.5138,0;0,1.0058,0;2.6938,-.3125,0;.868,-.4978,0;-2.596,-.5061,0;3.6997,4.2341,0;3.2858,.5023,0;-2.6019,1.4988,0;1.736,-.0012,0;1.736,1.0058,0;;-3.4671,-.0049,0;4.2881,5.0446,0;4.29,3.4269,0;-1.732,-.0025,0;3.0028,2.268,0;6.0494,5.3271,0;-6.0587,-1.5161,0;-4.331,-.5086,0;3.9775,5.9951,0;-3.4744,1.0001,0;-1.7307,.9975,0;5.2423,3.7332,0;2.6938,1.3169,0;5.2415,4.7378,0;3.981,2.4759,0;-5.1948,-1.0124,0;2.3337,3.0111,0;-.8653,-.5013,0;4.9281,6.3057,0;3.027,5.6846,0;3.6669,6.9457,0;.868,2.0138,0;-.4337,1.2545,0;2.8483,-.788,0;.8677,-.9978,0;-2.5945,-1.0061,0;3.1997,4.2332,0;3.7858,.5023,0;-2.6012,1.9988,0;5.7548,5.731,0;6.3441,4.9231,0;6.4534,5.6217,0;-5.8068,-1.948,0;-6.3105,-1.0842,0;-6.4906,-1.768,0;-4.0791,-.9405,0;-4.5828,-.0767,0;4.3155,2.1043,0;-5.4467,-.5804,0;-4.9429,-1.4443,0;
Duplicates	DB16081_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16081_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16081_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16081_p7.sdf