CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12580 (10352)

Formula C₂₈H₁₆ClF₆N₅O

MW 587.92

InChIKey CAVRKWRKTNINFF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.64

logP 7.3724

PSA 73.56

MR 137.122

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.70692

PM7_Total_Energy_ev -7940.72032

PM7_Electronic_Energy_ev -72182.03052

PM7_Dipole_Debye 3.07444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.906

PM7_LUMO_Energy_ev -1.66

PM7_COSMO_Area_square_ang 435.52

PM7_COSMO_Volue_cubic_ang 642.45

PM7_Electron_Affinity_ev 1.66

PM7_Ionization_Energy_ev 9.906

PM7_Energy_Gap_ev 8.246

PM7_Global_Hardness_ev 4.123

PM7_Global_Softness_ev 0.2425418384671356

PM7_Chemical_Potential_ev -5.783

PM7_Electronigativity_ev 5.783

PM7_Back_Donation_Energy_ev -1.03075

PM7_Electrophilicity_ev 4.05567414504002

OPENEYE_Name [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-pyridyl)triazol-4-yl]-3-pyridyl]-(2-chlorophenyl)methanone

SMILES c1ccc(c(c1)C(=O)c2cccnc2c3c(n(nn3)Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F)c5ccncc5)Cl

Canonical_SMILES Clc1ccccc1C(=O)c1cccnc1c1nnn(c1c1ccncc1)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C28H16ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-37-23(21)24-25(17-7-10-36-11-8-17)40(39-38-24)15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15H2

InChI_3D 1S/C28H16ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-37-23(21)24-25(17-7-10-36-11-8-17)40(39-38-24)15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,12,13,14,9,10,11,26,18,15,19,20,16,17,21,22,23,24,25,27,28,41,35,36,37,38,39,40,29,30,31,32,33,34/E:(7,8)(10,11)(12,13)(18,19)(27,28)(30,31,32,33,34,35)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFFFFClHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;;;;s3;d7;s8;s7d8;d4;s5;d9s10;s9d11;d10s11;d6s16;d17;s22;s15d23;s16s17;s18;s19;s20;s13d14;d12s22;s23;d31;s24s26s32;d25;s27;s27;s27;s28;s28;s28;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;/rC:.856,-3.2525,0;1.7184,-3.7589,0;-.8675,.4975,0;.8575,-2.2525,0;;2.5911,-3.2601,0;-.4059,3.8561,0;.7566,5.144,0;4.63,5.1368,0;3.046,5.8451,0;4.4512,6.8627,0;-.8675,1.5027,0;-1.1521,4.5296,0;.0105,5.8176,0;.5447,4.1667,0;1.7303,-1.7538,0;.8675,.4975,0;3.6356,5.0309,0;5.0408,6.0485,0;3.4508,6.7651,0;2.6015,-2.255,0;.8675,1.5027,0;1.735,2.0001,0;1.8438,2.9941,0;1.7328,-.0038,0;3.2287,4.1174,0;6.0356,6.1501,0;2.8643,7.575,0;-.9477,5.5138,0;0,2.0104,0;2.6492,1.5913,0;3.3224,2.3329,0;2.8219,3.2039,0;2.5995,.495,0;5.9341,7.1449,0;6.1372,5.1552,0;7.0305,6.2516,0;2.0544,6.9885,0;3.6743,8.1615,0;2.2778,8.3849,0;3.4697,-1.7588,0;.4219,-3.5006,0;1.7155,-4.2589,0;-1.3001,.2469,0;.4253,-2.0012,0;0,-.5,0;3.0223,-3.5133,0;-.5097,3.367,0;1.2326,5.2973,0;4.9233,4.7318,0;2.5488,5.7921,0;4.6567,7.3185,0;-1.3012,1.7514,0;-1.6273,4.3743,0;.1165,6.3062,0;3.6855,3.914,0;2.772,4.3208,0;

Duplicates DB12580

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12580.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12580.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12580.sdf

Formula	C₂₈H₁₆ClF₆N₅O
MW	587.92
InChIKey	CAVRKWRKTNINFF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.64
logP	7.3724
PSA	73.56
MR	137.122
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.70692
PM7_Total_Energy_ev	-7940.72032
PM7_Electronic_Energy_ev	-72182.03052
PM7_Dipole_Debye	3.07444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.906
PM7_LUMO_Energy_ev	-1.66
PM7_COSMO_Area_square_ang	435.52
PM7_COSMO_Volue_cubic_ang	642.45
PM7_Electron_Affinity_ev	1.66
PM7_Ionization_Energy_ev	9.906
PM7_Energy_Gap_ev	8.246
PM7_Global_Hardness_ev	4.123
PM7_Global_Softness_ev	0.2425418384671356
PM7_Chemical_Potential_ev	-5.783
PM7_Electronigativity_ev	5.783
PM7_Back_Donation_Energy_ev	-1.03075
PM7_Electrophilicity_ev	4.05567414504002
OPENEYE_Name	[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-pyridyl)triazol-4-yl]-3-pyridyl]-(2-chlorophenyl)methanone
SMILES	c1ccc(c(c1)C(=O)c2cccnc2c3c(n(nn3)Cc4cc(cc(c4)C(F)(F)F)C(F)(F)F)c5ccncc5)Cl
Canonical_SMILES	Clc1ccccc1C(=O)c1cccnc1c1nnn(c1c1ccncc1)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C28H16ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-37-23(21)24-25(17-7-10-36-11-8-17)40(39-38-24)15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15H2
InChI_3D	1S/C28H16ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-37-23(21)24-25(17-7-10-36-11-8-17)40(39-38-24)15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,12,13,14,9,10,11,26,18,15,19,20,16,17,21,22,23,24,25,27,28,41,35,36,37,38,39,40,29,30,31,32,33,34/E:(7,8)(10,11)(12,13)(18,19)(27,28)(30,31,32,33,34,35)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOFFFFFFClHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;;;;s3;d7;s8;s7d8;d4;s5;d9s10;s9d11;d10s11;d6s16;d17;s22;s15d23;s16s17;s18;s19;s20;s13d14;d12s22;s23;d31;s24s26s32;d25;s27;s27;s27;s28;s28;s28;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;/rC:.856,-3.2525,0;1.7184,-3.7589,0;-.8675,.4975,0;.8575,-2.2525,0;;2.5911,-3.2601,0;-.4059,3.8561,0;.7566,5.144,0;4.63,5.1368,0;3.046,5.8451,0;4.4512,6.8627,0;-.8675,1.5027,0;-1.1521,4.5296,0;.0105,5.8176,0;.5447,4.1667,0;1.7303,-1.7538,0;.8675,.4975,0;3.6356,5.0309,0;5.0408,6.0485,0;3.4508,6.7651,0;2.6015,-2.255,0;.8675,1.5027,0;1.735,2.0001,0;1.8438,2.9941,0;1.7328,-.0038,0;3.2287,4.1174,0;6.0356,6.1501,0;2.8643,7.575,0;-.9477,5.5138,0;0,2.0104,0;2.6492,1.5913,0;3.3224,2.3329,0;2.8219,3.2039,0;2.5995,.495,0;5.9341,7.1449,0;6.1372,5.1552,0;7.0305,6.2516,0;2.0544,6.9885,0;3.6743,8.1615,0;2.2778,8.3849,0;3.4697,-1.7588,0;.4219,-3.5006,0;1.7155,-4.2589,0;-1.3001,.2469,0;.4253,-2.0012,0;0,-.5,0;3.0223,-3.5133,0;-.5097,3.367,0;1.2326,5.2973,0;4.9233,4.7318,0;2.5488,5.7921,0;4.6567,7.3185,0;-1.3012,1.7514,0;-1.6273,4.3743,0;.1165,6.3062,0;3.6855,3.914,0;2.772,4.3208,0;
Duplicates	DB12580
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12580.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12580.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12580.sdf