CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12706_t0 (10490)

Formula C₂₃H₁₄ClF₃N₆O

MW 482.86

InChIKey LNLJHGXOFYUARS-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.17

logP 5.5214

PSA 87.06

MR 126.055

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.77542

PM7_Total_Energy_ev -6087.39248

PM7_Electronic_Energy_ev -50712.38214

PM7_Dipole_Debye 9.25971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.009

PM7_LUMO_Energy_ev -1.711

PM7_COSMO_Area_square_ang 424.14

PM7_COSMO_Volue_cubic_ang 504.53

PM7_Electron_Affinity_ev 1.711

PM7_Ionization_Energy_ev 9.009

PM7_Energy_Gap_ev 7.298

PM7_Global_Hardness_ev 3.649

PM7_Global_Softness_ev 0.2740476842970677

PM7_Chemical_Potential_ev -5.36

PM7_Electronigativity_ev 5.36

PM7_Back_Donation_Energy_ev -0.91225

PM7_Electrophilicity_ev 3.936640175390518

OPENEYE_Name ~{N}-[(1~{R})-1-[8-chloro-2-(1-oxidopyridin-1-ium-3-yl)-3-quinolyl]-2,2,2-trifluoro-ethyl]pyrido[3,2-d]pyrimidin-4-amine

SMILES c1cc2cc(c(nc2c(c1)Cl)c3ccc[n+](c3)[O-])C(C(F)(F)F)Nc4c5c(cccn5)ncn4

Canonical_SMILES ON1CCCC(C1)c1nc2c(Cl)cccc2cc1[C@H](C(F)(F)F)Nc1ncnc2c1nccc2

InChI 1/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/f/h32H

InChI_3D 1S/C23H20ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-2,4,6-8,10,12,14,21,34H,3,5,9,11H2,(H,29,30,32)/t14?,21-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,7,6,9,10,8,11,12,13,14,15,19,16,20,17,18,22,21,23,34,31,32,33,24,25,26,27,29,28,30/E:(25,26,27)/F:m/E:m/CRV:33.5/rA:48cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NO-FFFClHHHHHHHHHHHHHH/rB:;;d1;d3;d2;s1;;s2;s3;;;s4d8;s5d11;s8;s6;s13;d16;d7s17;s14d15;s18;s15;s22;d9s18;d12s16;s12d21;d17s20;d10s11;s21s22;s28;s23;s23;s23;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s29;/rC:;3.8353,-5.8732,0;6.74,1.8565,0;.8707,-.4993,0;5.8691,1.3649,0;4.843,-5.8793,0;0,1.0089,0;2.6039,-.5053,0;3.3359,-5.0002,0;6.7468,2.8617,0;5.0118,2.8735,0;6.8515,-4.1505,0;1.7371,0,0;5.005,1.8683,0;3.4805,-.0073,0;5.3437,-5.0104,0;1.7414,1.0089,0;4.8443,-4.1375,0;.8707,1.5185,0;3.4848,1.0014,0;5.3527,-3.2744,0;4.9911,-.8908,0;5.8543,-1.3956,0;3.8443,-4.1335,0;6.3492,-5.0216,0;6.3533,-3.2769,0;2.6125,1.5125,0;5.8827,3.3753,0;4.4863,-1.754,0;5.8895,4.3753,0;5.3495,-2.2589,0;6.3592,-.5324,0;6.7175,-1.9005,0;.8707,2.5185,0;-.4326,-.2506,0;3.5831,-6.305,0;7.1709,1.603,0;.8712,-.9993,0;5.8657,.8649,0;5.0918,-6.313,0;-.4338,1.2576,0;2.6011,-1.0053,0;2.8359,-4.9975,0;7.1822,3.1075,0;4.5798,3.1251,0;7.3515,-4.1517,0;5.2435,-.4592,0;3.9863,-1.7512,0;

Duplicates DB12706_t0;DB12706_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12706_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12706_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12706_t0.sdf

Formula	C₂₃H₁₄ClF₃N₆O
MW	482.86
InChIKey	LNLJHGXOFYUARS-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.17
logP	5.5214
PSA	87.06
MR	126.055
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.77542
PM7_Total_Energy_ev	-6087.39248
PM7_Electronic_Energy_ev	-50712.38214
PM7_Dipole_Debye	9.25971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.009
PM7_LUMO_Energy_ev	-1.711
PM7_COSMO_Area_square_ang	424.14
PM7_COSMO_Volue_cubic_ang	504.53
PM7_Electron_Affinity_ev	1.711
PM7_Ionization_Energy_ev	9.009
PM7_Energy_Gap_ev	7.298
PM7_Global_Hardness_ev	3.649
PM7_Global_Softness_ev	0.2740476842970677
PM7_Chemical_Potential_ev	-5.36
PM7_Electronigativity_ev	5.36
PM7_Back_Donation_Energy_ev	-0.91225
PM7_Electrophilicity_ev	3.936640175390518
OPENEYE_Name	~{N}-[(1~{R})-1-[8-chloro-2-(1-oxidopyridin-1-ium-3-yl)-3-quinolyl]-2,2,2-trifluoro-ethyl]pyrido[3,2-d]pyrimidin-4-amine
SMILES	c1cc2cc(c(nc2c(c1)Cl)c3ccc[n+](c3)[O-])C(C(F)(F)F)Nc4c5c(cccn5)ncn4
Canonical_SMILES	ON1CCCC(C1)c1nc2c(Cl)cccc2cc1[C@H](C(F)(F)F)Nc1ncnc2c1nccc2
InChI	1/C23H14ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-12,21H,(H,29,30,32)/f/h32H
InChI_3D	1S/C23H20ClF3N6O/c24-16-6-1-4-13-10-15(18(31-19(13)16)14-5-3-9-33(34)11-14)21(23(25,26)27)32-22-20-17(29-12-30-22)7-2-8-28-20/h1-2,4,6-8,10,12,14,21,34H,3,5,9,11H2,(H,29,30,32)/t14?,21-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,7,6,9,10,8,11,12,13,14,15,19,16,20,17,18,22,21,23,34,31,32,33,24,25,26,27,29,28,30/E:(25,26,27)/F:m/E:m/CRV:33.5/rA:48cCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NO-FFFClHHHHHHHHHHHHHH/rB:;;d1;d3;d2;s1;;s2;s3;;;s4d8;s5d11;s8;s6;s13;d16;d7s17;s14d15;s18;s15;s22;d9s18;d12s16;s12d21;d17s20;d10s11;s21s22;s28;s23;s23;s23;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s29;/rC:;3.8353,-5.8732,0;6.74,1.8565,0;.8707,-.4993,0;5.8691,1.3649,0;4.843,-5.8793,0;0,1.0089,0;2.6039,-.5053,0;3.3359,-5.0002,0;6.7468,2.8617,0;5.0118,2.8735,0;6.8515,-4.1505,0;1.7371,0,0;5.005,1.8683,0;3.4805,-.0073,0;5.3437,-5.0104,0;1.7414,1.0089,0;4.8443,-4.1375,0;.8707,1.5185,0;3.4848,1.0014,0;5.3527,-3.2744,0;4.9911,-.8908,0;5.8543,-1.3956,0;3.8443,-4.1335,0;6.3492,-5.0216,0;6.3533,-3.2769,0;2.6125,1.5125,0;5.8827,3.3753,0;4.4863,-1.754,0;5.8895,4.3753,0;5.3495,-2.2589,0;6.3592,-.5324,0;6.7175,-1.9005,0;.8707,2.5185,0;-.4326,-.2506,0;3.5831,-6.305,0;7.1709,1.603,0;.8712,-.9993,0;5.8657,.8649,0;5.0918,-6.313,0;-.4338,1.2576,0;2.6011,-1.0053,0;2.8359,-4.9975,0;7.1822,3.1075,0;4.5798,3.1251,0;7.3515,-4.1517,0;5.2435,-.4592,0;3.9863,-1.7512,0;
Duplicates	DB12706_t0;DB12706_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12706_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12706_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12706_t0.sdf