CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07969_p7 (7481)

Formula C₂₀H₂₀F₃N₄O

MW 389.4

InChIKey QNCYYRHIUFGGJX-QBYOGJMZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 3.9901

PSA 53.69

MR 109.222

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.13934

PM7_Total_Energy_ev -5156.14075

PM7_Electronic_Energy_ev -39098.67928

PM7_Dipole_Debye 27.75683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.315

PM7_LUMO_Energy_ev -4.27

PM7_COSMO_Area_square_ang 379.27

PM7_COSMO_Volue_cubic_ang 444.88

PM7_Electron_Affinity_ev 4.27

PM7_Ionization_Energy_ev 11.315

PM7_Energy_Gap_ev 7.045

PM7_Global_Hardness_ev 3.5225

PM7_Global_Softness_ev 0.28388928317955997

PM7_Chemical_Potential_ev -7.7925

PM7_Electronigativity_ev 7.7925

PM7_Back_Donation_Energy_ev -0.880625

PM7_Electrophilicity_ev 8.6193124556423

OPENEYE_Name 3-[3-(4-methylpiperazin-4-ium-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol

SMILES c1cc(cc(c1)O)c2cc(cc3c2nc(cn3)N4CC[NH+](CC4)C)C(F)(F)F

Canonical_SMILES C[NH+]1CCN(CC1)c1cnc2c(n1)c(cc(c2)C(F)(F)F)c1cccc(c1)O

InChI 1/C20H19F3N4O/c1-26-5-7-27(8-6-26)18-12-24-17-11-14(20(21,22)23)10-16(19(17)25-18)13-3-2-4-15(28)9-13/h2-4,9-12,28H,5-8H2,1H3/p+1/fC20H20F3N4O/h26H/q+1

InChI_3D 1S/C20H19F3N4O/c1-26-5-7-27(8-6-26)18-12-24-17-11-14(20(21,22)23)10-16(19(17)25-18)13-3-2-4-15(28)9-13/h2-4,9-12,28H,5-8H2,1H3/p+1

AuxInfo 1/1/N:19,1,2,3,17,18,15,16,5,4,6,7,8,10,13,9,11,14,12,20,26,27,28,21,22,24,23,25/E:(5,6)(7,8)(21,22,23)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNN+OFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d5;d4s8;s4d6;s6;s9s11;d3s5;d7;;;s15;s16;;s10;s7d11;d12s14;s14s15s16;s17s18s19;s13;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s25;s24;/rC:-.0018,3.0091,0;.0026,2.0091,0;.868,3.513,0;;1.7377,2.0117,0;.8679,-1.5035,0;3.4748,-1.0035,0;.8679,1.5078,0;.8679,.5078,0;0,-1.0057,0;1.7371,-1.0057,0;1.7358,0,0;1.7422,3.0168,0;3.4735,.0022,0;4.3364,1.5024,0;5.2042,.0003,0;5.2067,2.0052,0;6.0745,.5031,0;7.8029,1.2013,0;-.8653,-1.5069,0;2.6038,-1.5046,0;2.6012,.5067,0;4.3394,.5024,0;6.08,1.508,0;2.6075,3.5181,0;-.3641,-2.3722,0;-1.3665,-.6416,0;-1.7306,-2.0082,0;-.4355,3.2578,0;-.4301,1.7584,0;.8658,4.013,0;-.4337,.2487,0;2.1703,1.761,0;.8677,-2.0035,0;3.9078,-1.2536,0;3.8441,1.4146,0;4.1648,1.9721,0;5.5253,-.383,0;4.8822,-.3822,0;4.8844,2.3875,0;5.5265,2.3896,0;6.5672,.5881,0;6.2447,.0329,0;7.8906,1.6935,0;7.7153,.709,0;8.2952,1.1136,0;2.6067,4.0181,0;6.25,1.9782,0;

Duplicates DB07969_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07969_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07969_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07969_p7.sdf

Formula	C₂₀H₂₀F₃N₄O
MW	389.4
InChIKey	QNCYYRHIUFGGJX-QBYOGJMZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	3.9901
PSA	53.69
MR	109.222
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.13934
PM7_Total_Energy_ev	-5156.14075
PM7_Electronic_Energy_ev	-39098.67928
PM7_Dipole_Debye	27.75683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.315
PM7_LUMO_Energy_ev	-4.27
PM7_COSMO_Area_square_ang	379.27
PM7_COSMO_Volue_cubic_ang	444.88
PM7_Electron_Affinity_ev	4.27
PM7_Ionization_Energy_ev	11.315
PM7_Energy_Gap_ev	7.045
PM7_Global_Hardness_ev	3.5225
PM7_Global_Softness_ev	0.28388928317955997
PM7_Chemical_Potential_ev	-7.7925
PM7_Electronigativity_ev	7.7925
PM7_Back_Donation_Energy_ev	-0.880625
PM7_Electrophilicity_ev	8.6193124556423
OPENEYE_Name	3-[3-(4-methylpiperazin-4-ium-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol
SMILES	c1cc(cc(c1)O)c2cc(cc3c2nc(cn3)N4CC[NH+](CC4)C)C(F)(F)F
Canonical_SMILES	C[NH+]1CCN(CC1)c1cnc2c(n1)c(cc(c2)C(F)(F)F)c1cccc(c1)O
InChI	1/C20H19F3N4O/c1-26-5-7-27(8-6-26)18-12-24-17-11-14(20(21,22)23)10-16(19(17)25-18)13-3-2-4-15(28)9-13/h2-4,9-12,28H,5-8H2,1H3/p+1/fC20H20F3N4O/h26H/q+1
InChI_3D	1S/C20H19F3N4O/c1-26-5-7-27(8-6-26)18-12-24-17-11-14(20(21,22)23)10-16(19(17)25-18)13-3-2-4-15(28)9-13/h2-4,9-12,28H,5-8H2,1H3/p+1
AuxInfo	1/1/N:19,1,2,3,17,18,15,16,5,4,6,7,8,10,13,9,11,14,12,20,26,27,28,21,22,24,23,25/E:(5,6)(7,8)(21,22,23)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNN+OFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d5;d4s8;s4d6;s6;s9s11;d3s5;d7;;;s15;s16;;s10;s7d11;d12s14;s14s15s16;s17s18s19;s13;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s25;s24;/rC:-.0018,3.0091,0;.0026,2.0091,0;.868,3.513,0;;1.7377,2.0117,0;.8679,-1.5035,0;3.4748,-1.0035,0;.8679,1.5078,0;.8679,.5078,0;0,-1.0057,0;1.7371,-1.0057,0;1.7358,0,0;1.7422,3.0168,0;3.4735,.0022,0;4.3364,1.5024,0;5.2042,.0003,0;5.2067,2.0052,0;6.0745,.5031,0;7.8029,1.2013,0;-.8653,-1.5069,0;2.6038,-1.5046,0;2.6012,.5067,0;4.3394,.5024,0;6.08,1.508,0;2.6075,3.5181,0;-.3641,-2.3722,0;-1.3665,-.6416,0;-1.7306,-2.0082,0;-.4355,3.2578,0;-.4301,1.7584,0;.8658,4.013,0;-.4337,.2487,0;2.1703,1.761,0;.8677,-2.0035,0;3.9078,-1.2536,0;3.8441,1.4146,0;4.1648,1.9721,0;5.5253,-.383,0;4.8822,-.3822,0;4.8844,2.3875,0;5.5265,2.3896,0;6.5672,.5881,0;6.2447,.0329,0;7.8906,1.6935,0;7.7153,.709,0;8.2952,1.1136,0;2.6067,4.0181,0;6.25,1.9782,0;
Duplicates	DB07969_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07969_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07969_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07969_p7.sdf