CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06070_p7 (5637)

Formula C₂₅H₃₁F₃N₅O₄

MW 522.55

InChIKey AVDSOVJPJZVBTC-ZSSWGTLBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.74

logP 3.4266

PSA 143.95

MR 129.959

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.03107

PM7_Total_Energy_ev -6992.41136

PM7_Electronic_Energy_ev -62491.17572

PM7_Dipole_Debye 47.78624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.433

PM7_LUMO_Energy_ev -4.675

PM7_COSMO_Area_square_ang 495.58

PM7_COSMO_Volue_cubic_ang 600.91

PM7_Electron_Affinity_ev 4.675

PM7_Ionization_Energy_ev 10.433

PM7_Energy_Gap_ev 5.758

PM7_Global_Hardness_ev 2.879

PM7_Global_Softness_ev 0.3473428273706148

PM7_Chemical_Potential_ev -7.554

PM7_Electronigativity_ev 7.554

PM7_Back_Donation_Energy_ev -0.71975

PM7_Electrophilicity_ev 9.910197290725947

OPENEYE_Name [2-[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexoxy]-2-oxo-ethyl]ammonium

SMILES c1cc(cc(c1C(=O)N)NC2CCC(CC2)OC(=O)C[NH3+])n3c4c(c(n3)C(F)(F)F)C(=O)CC(C4)(C)C

Canonical_SMILES [NH3+]CC(=O)O[C@@H]1CC[C@H](CC1)Nc1cc(ccc1C(=O)N)n1nc(c2c1CC(C)(C)CC2=O)C(F)(F)F

InChI 1/C25H30F3N5O4/c1-24(2)10-18-21(19(34)11-24)22(25(26,27)28)32-33(18)14-5-8-16(23(30)36)17(9-14)31-13-3-6-15(7-4-13)37-20(35)12-29/h5,8-9,13,15,31H,3-4,6-7,10-12,29H2,1-2H3,(H2,30,36)/p+1/fC25H31F3N5O4/h29H,30H2/q+1

InChI_3D 1S/C25H30F3N5O4/c1-24(2)10-18-21(19(34)11-24)22(25(26,27)28)32-33(18)14-5-8-16(23(30)36)17(9-14)31-13-3-6-15(7-4-13)37-20(35)12-29/h5,8-9,13,15,31H,3-4,6-7,10-12,29H2,1-2H3,(H2,30,36)/p+1/t13-,15-

AuxInfo 1/1/N:22,23,15,16,2,17,18,1,3,13,14,24,19,6,20,5,7,8,10,12,4,9,11,21,25,35,36,37,29,28,30,26,27,31,33,32,34/E:(1,2)(3,4)(6,7)(26,27,28)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s4;s4;s5;;s8;s10;;;s15;s16;s15s16;s17s18;s13s14;s21;s21;s12;s9;d9;s6s8s26;s11;s24;s7s19;d10;d11;d12;s12s20;s25;s25;s25;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s28;s28;s29;s29;s30;s29;/rC:4.2939,3.4269,0;3.9807,2.4772,0;2.3313,3.0159,0;1.736,-.0013,0;3.6224,4.1749,0;3.0028,2.2678,0;2.6377,3.9732,0;1.736,1.0058,0;2.6938,-.3126,0;.868,-.4979,0;4.1706,5.8368,0;-2.8794,6.3705,0;.868,1.5137,0;;-.5894,3.824,0;.2259,5.3555,0;-1.4767,4.2964,0;-.6614,5.8279,0;.2574,4.356,0;-1.5172,5.3007,0;0,1.0058,0;-1.7228,.6986,0;-.3457,1.9442,0;-3.2517,7.2986,0;3.0028,-1.2637,0;3.2858,.5022,0;2.6938,1.3168,0;3.5048,6.5829,0;-3.624,8.2267,0;1.9697,4.7173,0;.8674,-1.4979,0;5.1496,6.0404,0;-3.497,5.584,0;-1.8895,6.2289,0;3.9538,-.9547,0;2.0517,-1.5726,0;3.3117,-2.2147,0;4.7833,3.5294,0;4.3147,2.1051,0;1.8424,2.9112,0;.5459,1.8961,0;1.1901,1.8961,0;-.1701,-.4702,0;-.4925,.0864,0;-.2543,3.4529,0;-.8971,3.4299,0;.3811,5.8308,0;.7209,5.2847,0;-1.6305,3.8207,0;-1.9721,4.3643,0;-.9943,6.201,0;-.3526,6.2211,0;.4449,3.8925,0;-2.0061,5.1961,0;-1.635,.2063,0;-1.8106,1.1908,0;-2.2151,.6108,0;.1235,2.117,0;-.5185,2.4133,0;-.8148,1.7713,0;-2.7876,7.4848,0;-3.7158,7.1124,0;3.6614,7.0578,0;3.0152,6.4811,0;-3.1599,8.4129,0;-4.0881,8.0406,0;2.1249,5.1926,0;-3.8102,8.6908,0;

Duplicates DB06070_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06070_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06070_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06070_p7.sdf

Formula	C₂₅H₃₁F₃N₅O₄
MW	522.55
InChIKey	AVDSOVJPJZVBTC-ZSSWGTLBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.74
logP	3.4266
PSA	143.95
MR	129.959
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.03107
PM7_Total_Energy_ev	-6992.41136
PM7_Electronic_Energy_ev	-62491.17572
PM7_Dipole_Debye	47.78624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.433
PM7_LUMO_Energy_ev	-4.675
PM7_COSMO_Area_square_ang	495.58
PM7_COSMO_Volue_cubic_ang	600.91
PM7_Electron_Affinity_ev	4.675
PM7_Ionization_Energy_ev	10.433
PM7_Energy_Gap_ev	5.758
PM7_Global_Hardness_ev	2.879
PM7_Global_Softness_ev	0.3473428273706148
PM7_Chemical_Potential_ev	-7.554
PM7_Electronigativity_ev	7.554
PM7_Back_Donation_Energy_ev	-0.71975
PM7_Electrophilicity_ev	9.910197290725947
OPENEYE_Name	[2-[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexoxy]-2-oxo-ethyl]ammonium
SMILES	c1cc(cc(c1C(=O)N)NC2CCC(CC2)OC(=O)C[NH3+])n3c4c(c(n3)C(F)(F)F)C(=O)CC(C4)(C)C
Canonical_SMILES	[NH3+]CC(=O)O[C@@H]1CC[C@H](CC1)Nc1cc(ccc1C(=O)N)n1nc(c2c1CC(C)(C)CC2=O)C(F)(F)F
InChI	1/C25H30F3N5O4/c1-24(2)10-18-21(19(34)11-24)22(25(26,27)28)32-33(18)14-5-8-16(23(30)36)17(9-14)31-13-3-6-15(7-4-13)37-20(35)12-29/h5,8-9,13,15,31H,3-4,6-7,10-12,29H2,1-2H3,(H2,30,36)/p+1/fC25H31F3N5O4/h29H,30H2/q+1
InChI_3D	1S/C25H30F3N5O4/c1-24(2)10-18-21(19(34)11-24)22(25(26,27)28)32-33(18)14-5-8-16(23(30)36)17(9-14)31-13-3-6-15(7-4-13)37-20(35)12-29/h5,8-9,13,15,31H,3-4,6-7,10-12,29H2,1-2H3,(H2,30,36)/p+1/t13-,15-
AuxInfo	1/1/N:22,23,15,16,2,17,18,1,3,13,14,24,19,6,20,5,7,8,10,12,4,9,11,21,25,35,36,37,29,28,30,26,27,31,33,32,34/E:(1,2)(3,4)(6,7)(26,27,28)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s4;s4;s5;;s8;s10;;;s15;s16;s15s16;s17s18;s13s14;s21;s21;s12;s9;d9;s6s8s26;s11;s24;s7s19;d10;d11;d12;s12s20;s25;s25;s25;s1;s2;s3;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s28;s28;s29;s29;s30;s29;/rC:4.2939,3.4269,0;3.9807,2.4772,0;2.3313,3.0159,0;1.736,-.0013,0;3.6224,4.1749,0;3.0028,2.2678,0;2.6377,3.9732,0;1.736,1.0058,0;2.6938,-.3126,0;.868,-.4979,0;4.1706,5.8368,0;-2.8794,6.3705,0;.868,1.5137,0;;-.5894,3.824,0;.2259,5.3555,0;-1.4767,4.2964,0;-.6614,5.8279,0;.2574,4.356,0;-1.5172,5.3007,0;0,1.0058,0;-1.7228,.6986,0;-.3457,1.9442,0;-3.2517,7.2986,0;3.0028,-1.2637,0;3.2858,.5022,0;2.6938,1.3168,0;3.5048,6.5829,0;-3.624,8.2267,0;1.9697,4.7173,0;.8674,-1.4979,0;5.1496,6.0404,0;-3.497,5.584,0;-1.8895,6.2289,0;3.9538,-.9547,0;2.0517,-1.5726,0;3.3117,-2.2147,0;4.7833,3.5294,0;4.3147,2.1051,0;1.8424,2.9112,0;.5459,1.8961,0;1.1901,1.8961,0;-.1701,-.4702,0;-.4925,.0864,0;-.2543,3.4529,0;-.8971,3.4299,0;.3811,5.8308,0;.7209,5.2847,0;-1.6305,3.8207,0;-1.9721,4.3643,0;-.9943,6.201,0;-.3526,6.2211,0;.4449,3.8925,0;-2.0061,5.1961,0;-1.635,.2063,0;-1.8106,1.1908,0;-2.2151,.6108,0;.1235,2.117,0;-.5185,2.4133,0;-.8148,1.7713,0;-2.7876,7.4848,0;-3.7158,7.1124,0;3.6614,7.0578,0;3.0152,6.4811,0;-3.1599,8.4129,0;-4.0881,8.0406,0;2.1249,5.1926,0;-3.8102,8.6908,0;
Duplicates	DB06070_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06070_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06070_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06070_p7.sdf