CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00673_p7 (738)

Formula C₂₃H₂₂F₇N₄O₃

MW 535.45

InChIKey ATALOFNDEOCMKK-OIZTXKGJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.85

logP 5.1042

PSA 84.44

MR 119.782

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -236.95306

PM7_Total_Energy_ev -8005.4275

PM7_Electronic_Energy_ev -67225.04709

PM7_Dipole_Debye 15.81982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.818

PM7_LUMO_Energy_ev -4.378

PM7_COSMO_Area_square_ang 442.83

PM7_COSMO_Volue_cubic_ang 570.96

PM7_Electron_Affinity_ev 4.378

PM7_Ionization_Energy_ev 12.818

PM7_Energy_Gap_ev 8.44

PM7_Global_Hardness_ev 4.22

PM7_Global_Softness_ev 0.23696682464454977

PM7_Chemical_Potential_ev -8.598

PM7_Electronigativity_ev 8.598

PM7_Back_Donation_Energy_ev -1.055

PM7_Electrophilicity_ev 8.758957819905213

OPENEYE_Name 3-[[(2~{R},3~{S},4~{S})-2-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-ium-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

SMILES c1cc(ccc1C2C(OCC[NH+]2Cc3n[nH]c(=O)[nH]3)OC(c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C)F

Canonical_SMILES Fc1ccc(cc1)[C@H]1[C@H](OCC[N@@H+]1Cc1n[nH]c(=O)[nH]1)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C

InChI 1/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/p+1/fC23H22F7N4O3/h31,33-34H/q+1

InChI_3D 1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/p+1/t12-,19+,20-/m1/s1

AuxInfo 1/1/N:19,1,2,3,4,15,16,5,6,7,20,21,8,9,10,11,12,13,17,18,14,22,23,31,32,33,34,35,36,37,25,24,26,27,28,29,30/E:(2,3)(4,5)(8,9)(15,16)(22,23)(25,26,27,28,29,30)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFFFFFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s5d7;d6s7;s3d4;;;;s15;s8;s17;;s13;s9s19;s10;s11;d13;s13s14;s14s24;s15s17s20;d14;s16s18;s18s21;s12;s22;s22;s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s25;s26;s27;/rC:3.7989,1.2426,0;4.0985,-.4663,0;4.789,1.4162,0;5.0886,-.2927,0;4.0167,4.6952,0;2.3895,5.2975,0;3.7245,6.4055,0;3.4587,.3022,0;3.0314,4.524,0;4.3665,5.632,0;2.7327,6.2422,0;5.4389,.6494,0;-.8981,-2.6058,0;-2.2695,-3.4637,0;;0,1.0052,0;1.735,0,0;1.735,1.0052,0;1.4881,3.2276,0;-.2561,-1.8392,0;2.4264,2.8819,0;5.3525,5.7989,0;2.0941,7.0117,0;-.6537,-3.5771,0;-1.8972,-2.5357,0;-1.5056,-4.1096,0;.8675,-.4975,0;-3.24,-3.705,0;.8675,1.5129,0;2.0807,1.9435,0;6.4239,.8221,0;5.1856,6.7849,0;5.5194,4.813,0;6.3384,5.9659,0;1.3246,6.373,0;2.8636,7.6503,0;1.4554,7.7812,0;3.4773,1.6255,0;3.9264,-.9358,0;4.9591,1.8864,0;5.4085,-.677,0;4.336,4.3104,0;1.8968,5.2118,0;3.8994,6.8739,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.9051,-.4702,0;2.2272,.9174,0;1.6609,3.6968,0;1.3152,2.7584,0;1.0189,3.4005,0;-.6394,-1.5181,0;.1273,-2.1602,0;2.8956,2.709,0;-2.1626,-2.112,0;-1.5413,-4.6083,0;1.1885,-.8808,0;

Duplicates DB00673_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00673_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00673_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00673_p7.sdf

Formula	C₂₃H₂₂F₇N₄O₃
MW	535.45
InChIKey	ATALOFNDEOCMKK-OIZTXKGJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.85
logP	5.1042
PSA	84.44
MR	119.782
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-236.95306
PM7_Total_Energy_ev	-8005.4275
PM7_Electronic_Energy_ev	-67225.04709
PM7_Dipole_Debye	15.81982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.818
PM7_LUMO_Energy_ev	-4.378
PM7_COSMO_Area_square_ang	442.83
PM7_COSMO_Volue_cubic_ang	570.96
PM7_Electron_Affinity_ev	4.378
PM7_Ionization_Energy_ev	12.818
PM7_Energy_Gap_ev	8.44
PM7_Global_Hardness_ev	4.22
PM7_Global_Softness_ev	0.23696682464454977
PM7_Chemical_Potential_ev	-8.598
PM7_Electronigativity_ev	8.598
PM7_Back_Donation_Energy_ev	-1.055
PM7_Electrophilicity_ev	8.758957819905213
OPENEYE_Name	3-[[(2~{R},3~{S},4~{S})-2-[(1~{R})-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-ium-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILES	c1cc(ccc1C2C(OCC[NH+]2Cc3n[nH]c(=O)[nH]3)OC(c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C)F
Canonical_SMILES	Fc1ccc(cc1)[C@H]1[C@H](OCC[N@@H+]1Cc1n[nH]c(=O)[nH]1)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
InChI	1/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/p+1/fC23H22F7N4O3/h31,33-34H/q+1
InChI_3D	1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/p+1/t12-,19+,20-/m1/s1
AuxInfo	1/1/N:19,1,2,3,4,15,16,5,6,7,20,21,8,9,10,11,12,13,17,18,14,22,23,31,32,33,34,35,36,37,25,24,26,27,28,29,30/E:(2,3)(4,5)(8,9)(15,16)(22,23)(25,26,27,28,29,30)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFFFFFFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s5d7;d6s7;s3d4;;;;s15;s8;s17;;s13;s9s19;s10;s11;d13;s13s14;s14s24;s15s17s20;d14;s16s18;s18s21;s12;s22;s22;s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s25;s26;s27;/rC:3.7989,1.2426,0;4.0985,-.4663,0;4.789,1.4162,0;5.0886,-.2927,0;4.0167,4.6952,0;2.3895,5.2975,0;3.7245,6.4055,0;3.4587,.3022,0;3.0314,4.524,0;4.3665,5.632,0;2.7327,6.2422,0;5.4389,.6494,0;-.8981,-2.6058,0;-2.2695,-3.4637,0;;0,1.0052,0;1.735,0,0;1.735,1.0052,0;1.4881,3.2276,0;-.2561,-1.8392,0;2.4264,2.8819,0;5.3525,5.7989,0;2.0941,7.0117,0;-.6537,-3.5771,0;-1.8972,-2.5357,0;-1.5056,-4.1096,0;.8675,-.4975,0;-3.24,-3.705,0;.8675,1.5129,0;2.0807,1.9435,0;6.4239,.8221,0;5.1856,6.7849,0;5.5194,4.813,0;6.3384,5.9659,0;1.3246,6.373,0;2.8636,7.6503,0;1.4554,7.7812,0;3.4773,1.6255,0;3.9264,-.9358,0;4.9591,1.8864,0;5.4085,-.677,0;4.336,4.3104,0;1.8968,5.2118,0;3.8994,6.8739,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.9051,-.4702,0;2.2272,.9174,0;1.6609,3.6968,0;1.3152,2.7584,0;1.0189,3.4005,0;-.6394,-1.5181,0;.1273,-2.1602,0;2.8956,2.709,0;-2.1626,-2.112,0;-1.5413,-4.6083,0;1.1885,-.8808,0;
Duplicates	DB00673_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00673_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00673_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00673_p7.sdf