CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06207_p7 (5721)

Formula C₂₅H₃₃F₃N₃O₄

MW 496.55

InChIKey PNCPYILNMDWPEY-IFSWRBNTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 2.8102

PSA 101.63

MR 131.063

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.84605

PM7_Total_Energy_ev -6647.06456

PM7_Electronic_Energy_ev -66059.99787

PM7_Dipole_Debye 8.57788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.571

PM7_LUMO_Energy_ev -2.975

PM7_COSMO_Area_square_ang 416.18

PM7_COSMO_Volue_cubic_ang 589.43

PM7_Electron_Affinity_ev 2.975

PM7_Ionization_Energy_ev 10.571

PM7_Energy_Gap_ev 7.596

PM7_Global_Hardness_ev 3.798

PM7_Global_Softness_ev 0.2632964718272775

PM7_Chemical_Potential_ev -6.773

PM7_Electronigativity_ev 6.773

PM7_Back_Donation_Energy_ev -0.9495

PM7_Electrophilicity_ev 6.039169167983149

OPENEYE_Name [(1~{R})-2-[(1~{S})-7-carbamoyl-1-(3-hydroxypropyl)indolin-5-yl]-1-methyl-ethyl]-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]ammonium

SMILES c1ccc(c(c1)OCC[NH2+]C(C)Cc2cc(c3c(c2)CCN3CCCO)C(=O)N)OCC(F)(F)F

Canonical_SMILES OCCCN1CCc2c1c(cc(c2)C[C@H]([NH2+]CCOc1ccccc1OCC(F)(F)F)C)C(=O)N

InChI 1/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/p+1/fC25H33F3N3O4/h30H,29H2/q+1

InChI_3D 1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/p+1/t17-/m1/s1

AuxInfo 1/1/N:16,1,2,18,3,4,14,20,19,15,21,22,17,6,5,23,24,9,8,7,11,12,10,13,25,33,34,35,27,28,26,30,29,31,32/E:(26,27,28)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;s7d8;d3;d4s11;s7;s8;s14;;s9;;s18;;s18;s20;;s16s17;s23;s10s15s19;s13;s20s24;d13;s21;s11s22;s12s23;s25;s25;s25;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s27;s28;s30;s28;/rC:2.7732,-3.588,0;3.2795,-4.4504,0;1.7732,-3.5895,0;2.7808,-5.3232,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;1.736,1.0058,0;1.2744,-4.4623,0;1.7757,-5.3335,0;.868,3.2638,0;2.6938,-.3125,0;3.2858,.5023,0;-2.5959,-1.5038,0;-.8653,-.5013,0;3.3118,3.219,0;3.0028,2.268,0;-.7281,-2.7331,0;3.6208,4.1701,0;-.2268,-3.5984,0;1.7833,-7.0655,0;-1.7306,-1.0025,0;2.2871,-7.9294,0;2.6938,1.3169,0;.002,3.7638,0;-1.2294,-1.8678,0;1.734,3.7638,0;3.9298,5.1211,0;.2744,-4.4637,0;1.2795,-6.2017,0;3.1509,-7.4256,0;1.4233,-8.4332,0;2.7909,-8.7932,0;3.0213,-3.1539,0;3.7795,-4.4475,0;1.5219,-3.1573,0;3.0339,-5.7543,0;-.4337,1.2545,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;-2.3453,-1.9364,0;-2.8465,-1.0711,0;-3.0286,-1.7544,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4783,2.1135,0;2.5273,2.4225,0;-.2954,-2.4825,0;-1.1608,-2.9837,0;3.1453,4.3246,0;4.0963,4.0156,0;-.6595,-3.849,0;.2058,-3.3478,0;1.3514,-7.3174,0;2.2152,-6.8136,0;-1.9812,-.5699,0;-.431,3.5138,0;.002,4.2638,0;-.7967,-1.6172,0;3.5953,5.4927,0;-1.662,-2.1184,0;

Duplicates DB06207_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06207_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06207_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06207_p7.sdf

Formula	C₂₅H₃₃F₃N₃O₄
MW	496.55
InChIKey	PNCPYILNMDWPEY-IFSWRBNTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	2.8102
PSA	101.63
MR	131.063
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.84605
PM7_Total_Energy_ev	-6647.06456
PM7_Electronic_Energy_ev	-66059.99787
PM7_Dipole_Debye	8.57788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.571
PM7_LUMO_Energy_ev	-2.975
PM7_COSMO_Area_square_ang	416.18
PM7_COSMO_Volue_cubic_ang	589.43
PM7_Electron_Affinity_ev	2.975
PM7_Ionization_Energy_ev	10.571
PM7_Energy_Gap_ev	7.596
PM7_Global_Hardness_ev	3.798
PM7_Global_Softness_ev	0.2632964718272775
PM7_Chemical_Potential_ev	-6.773
PM7_Electronigativity_ev	6.773
PM7_Back_Donation_Energy_ev	-0.9495
PM7_Electrophilicity_ev	6.039169167983149
OPENEYE_Name	[(1~{R})-2-[(1~{S})-7-carbamoyl-1-(3-hydroxypropyl)indolin-5-yl]-1-methyl-ethyl]-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]ammonium
SMILES	c1ccc(c(c1)OCC[NH2+]C(C)Cc2cc(c3c(c2)CCN3CCCO)C(=O)N)OCC(F)(F)F
Canonical_SMILES	OCCCN1CCc2c1c(cc(c2)C[C@H]([NH2+]CCOc1ccccc1OCC(F)(F)F)C)C(=O)N
InChI	1/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/p+1/fC25H33F3N3O4/h30H,29H2/q+1
InChI_3D	1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/p+1/t17-/m1/s1
AuxInfo	1/1/N:16,1,2,18,3,4,14,20,19,15,21,22,17,6,5,23,24,9,8,7,11,12,10,13,25,33,34,35,27,28,26,30,29,31,32/E:(26,27,28)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;s7d8;d3;d4s11;s7;s8;s14;;s9;;s18;;s18;s20;;s16s17;s23;s10s15s19;s13;s20s24;d13;s21;s11s22;s12s23;s25;s25;s25;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s27;s28;s30;s28;/rC:2.7732,-3.588,0;3.2795,-4.4504,0;1.7732,-3.5895,0;2.7808,-5.3232,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;1.736,1.0058,0;1.2744,-4.4623,0;1.7757,-5.3335,0;.868,3.2638,0;2.6938,-.3125,0;3.2858,.5023,0;-2.5959,-1.5038,0;-.8653,-.5013,0;3.3118,3.219,0;3.0028,2.268,0;-.7281,-2.7331,0;3.6208,4.1701,0;-.2268,-3.5984,0;1.7833,-7.0655,0;-1.7306,-1.0025,0;2.2871,-7.9294,0;2.6938,1.3169,0;.002,3.7638,0;-1.2294,-1.8678,0;1.734,3.7638,0;3.9298,5.1211,0;.2744,-4.4637,0;1.2795,-6.2017,0;3.1509,-7.4256,0;1.4233,-8.4332,0;2.7909,-8.7932,0;3.0213,-3.1539,0;3.7795,-4.4475,0;1.5219,-3.1573,0;3.0339,-5.7543,0;-.4337,1.2545,0;.8677,-.9978,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;-2.3453,-1.9364,0;-2.8465,-1.0711,0;-3.0286,-1.7544,0;-.6147,-.9339,0;-1.1159,-.0686,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4783,2.1135,0;2.5273,2.4225,0;-.2954,-2.4825,0;-1.1608,-2.9837,0;3.1453,4.3246,0;4.0963,4.0156,0;-.6595,-3.849,0;.2058,-3.3478,0;1.3514,-7.3174,0;2.2152,-6.8136,0;-1.9812,-.5699,0;-.431,3.5138,0;.002,4.2638,0;-.7967,-1.6172,0;3.5953,5.4927,0;-1.662,-2.1184,0;
Duplicates	DB06207_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06207_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06207_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06207_p7.sdf