CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16111_s0_p7 (12838)

Formula C₂₆H₂₇F₃N₂O₃

MW 472.51

InChIKey CADWTPLFEZSAHM-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.6

logP 5.4967

PSA 70.84

MR 124.79

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.88787

PM7_Total_Energy_ev -6210.34387

PM7_Electronic_Energy_ev -54877.79803

PM7_Dipole_Debye 20.25691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.885

PM7_LUMO_Energy_ev -1.699

PM7_COSMO_Area_square_ang 435.33

PM7_COSMO_Volue_cubic_ang 562.34

PM7_Electron_Affinity_ev 1.699

PM7_Ionization_Energy_ev 7.885

PM7_Energy_Gap_ev 6.186

PM7_Global_Hardness_ev 3.093

PM7_Global_Softness_ev 0.3233107015842224

PM7_Chemical_Potential_ev -4.792

PM7_Electronigativity_ev 4.792

PM7_Back_Donation_Energy_ev -0.77325

PM7_Electrophilicity_ev 3.712134497251859

OPENEYE_Name 4-[1-[[(6~{S},7~{S})-6-[[4-(trifluoromethyl)phenyl]methyl]-6-azoniaspiro[2.5]octane-7-carbonyl]amino]cyclopropyl]benzoate

SMILES c1cc(ccc1C(=O)[O-])C2(CC2)NC(=O)C3CC4(CC4)CC[NH+]3Cc5ccc(cc5)C(F)(F)F

Canonical_SMILES OC(=O)c1ccc(cc1)C1(CC1)NC(=O)[C@@H]1CC2(CC[N@H+]1Cc1ccc(cc1)C(F)(F)F)CC2

InChI 1/C26H27F3N2O3/c27-26(28,29)20-5-1-17(2-6-20)16-31-14-13-24(9-10-24)15-21(31)22(32)30-25(11-12-25)19-7-3-18(4-8-19)23(33)34/h1-8,21H,9-16H2,(H,30,32)(H,33,34)/f/h30-31H

InChI_3D 1S/C26H27F3N2O3/c27-26(28,29)20-5-1-17(2-6-20)16-31-14-13-24(9-10-24)15-21(31)22(32)30-25(11-12-25)19-7-3-18(4-8-19)23(33)34/h1-8,21H,9-16H2,(H,30,32)(H,33,34)/p+1/t21-/m0/s1

AuxInfo 1/1/N:5,6,1,2,7,8,3,4,17,18,15,16,19,21,20,25,11,9,10,12,22,14,13,24,23,26,32,33,34,28,27,30,29,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(27,28,29)(33,34)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOO-FFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;;s15;;s17;;;s19;s14s20;s10s15s16;s17s18s19s20;s11;s12;s21s22s25;s14s23;d13;d14;s13;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s25;s28;s27;/rC:-1.5311,6.12,0;-3.2396,6.4224,0;-1.7063,5.1302,0;-3.4147,5.4325,0;-1.9231,-2.7569,0;-3.0417,-1.4307,0;-2.6915,-3.405,0;-3.8101,-2.0788,0;-2.2986,6.7611,0;-2.649,4.7814,0;-2.1021,-1.773,0;-3.6389,-3.0692,0;-2.1244,7.7457,0;-1.138,1.4724,0;-3.9559,3.0581,0;-3.4567,2.1916,0;2.8796,.5079,0;2.8852,-.4982,0;1.5112,-.866,0;1.5112,.8716,0;.5056,-.866,0;.5056,.8716,0;-2.954,3.0582,0;2.0112,0,0;-1.3377,-1.1283,0;-4.4033,-3.714,0;;-1.3103,2.4574,0;-1.1844,8.0872,0;-1.905,.8306,0;-2.89,8.389,0;-3.7585,-4.4784,0;-5.048,-2.9496,0;-5.1677,-4.3587,0;-1.0614,6.2914,0;-3.6219,6.7445,0;-1.3225,4.8097,0;-3.8852,5.2632,0;-1.4526,-2.926,0;-3.1291,-.9384,0;-2.6019,-3.8969,0;-4.2799,-1.9076,0;-4.4258,2.8874,0;-4.0426,3.5505,0;-3.0743,1.8695,0;-3.8402,1.8707,0;2.706,.9768,0;3.3715,.5975,0;3.3781,-.5823,0;2.7168,-.969,0;1.981,-1.037,0;1.4244,-1.3584,0;1.4248,1.3641,0;1.9814,1.0417,0;.5932,-1.3583,0;.0363,-1.0385,0;.5928,1.3639,0;-1.6601,-.7461,0;-1.0153,-1.5105,0;-.9269,2.7783,0;-.3831,.3213,0;

Duplicates DB16111_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16111_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16111_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16111_s0_p7.sdf

Formula	C₂₆H₂₇F₃N₂O₃
MW	472.51
InChIKey	CADWTPLFEZSAHM-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.6
logP	5.4967
PSA	70.84
MR	124.79
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.88787
PM7_Total_Energy_ev	-6210.34387
PM7_Electronic_Energy_ev	-54877.79803
PM7_Dipole_Debye	20.25691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.885
PM7_LUMO_Energy_ev	-1.699
PM7_COSMO_Area_square_ang	435.33
PM7_COSMO_Volue_cubic_ang	562.34
PM7_Electron_Affinity_ev	1.699
PM7_Ionization_Energy_ev	7.885
PM7_Energy_Gap_ev	6.186
PM7_Global_Hardness_ev	3.093
PM7_Global_Softness_ev	0.3233107015842224
PM7_Chemical_Potential_ev	-4.792
PM7_Electronigativity_ev	4.792
PM7_Back_Donation_Energy_ev	-0.77325
PM7_Electrophilicity_ev	3.712134497251859
OPENEYE_Name	4-[1-[[(6~{S},7~{S})-6-[[4-(trifluoromethyl)phenyl]methyl]-6-azoniaspiro[2.5]octane-7-carbonyl]amino]cyclopropyl]benzoate
SMILES	c1cc(ccc1C(=O)[O-])C2(CC2)NC(=O)C3CC4(CC4)CC[NH+]3Cc5ccc(cc5)C(F)(F)F
Canonical_SMILES	OC(=O)c1ccc(cc1)C1(CC1)NC(=O)[C@@H]1CC2(CC[N@H+]1Cc1ccc(cc1)C(F)(F)F)CC2
InChI	1/C26H27F3N2O3/c27-26(28,29)20-5-1-17(2-6-20)16-31-14-13-24(9-10-24)15-21(31)22(32)30-25(11-12-25)19-7-3-18(4-8-19)23(33)34/h1-8,21H,9-16H2,(H,30,32)(H,33,34)/f/h30-31H
InChI_3D	1S/C26H27F3N2O3/c27-26(28,29)20-5-1-17(2-6-20)16-31-14-13-24(9-10-24)15-21(31)22(32)30-25(11-12-25)19-7-3-18(4-8-19)23(33)34/h1-8,21H,9-16H2,(H,30,32)(H,33,34)/p+1/t21-/m0/s1
AuxInfo	1/1/N:5,6,1,2,7,8,3,4,17,18,15,16,19,21,20,25,11,9,10,12,22,14,13,24,23,26,32,33,34,28,27,30,29,31/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(27,28,29)(33,34)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOO-FFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;;s15;;s17;;;s19;s14s20;s10s15s16;s17s18s19s20;s11;s12;s21s22s25;s14s23;d13;d14;s13;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s25;s28;s27;/rC:-1.5311,6.12,0;-3.2396,6.4224,0;-1.7063,5.1302,0;-3.4147,5.4325,0;-1.9231,-2.7569,0;-3.0417,-1.4307,0;-2.6915,-3.405,0;-3.8101,-2.0788,0;-2.2986,6.7611,0;-2.649,4.7814,0;-2.1021,-1.773,0;-3.6389,-3.0692,0;-2.1244,7.7457,0;-1.138,1.4724,0;-3.9559,3.0581,0;-3.4567,2.1916,0;2.8796,.5079,0;2.8852,-.4982,0;1.5112,-.866,0;1.5112,.8716,0;.5056,-.866,0;.5056,.8716,0;-2.954,3.0582,0;2.0112,0,0;-1.3377,-1.1283,0;-4.4033,-3.714,0;;-1.3103,2.4574,0;-1.1844,8.0872,0;-1.905,.8306,0;-2.89,8.389,0;-3.7585,-4.4784,0;-5.048,-2.9496,0;-5.1677,-4.3587,0;-1.0614,6.2914,0;-3.6219,6.7445,0;-1.3225,4.8097,0;-3.8852,5.2632,0;-1.4526,-2.926,0;-3.1291,-.9384,0;-2.6019,-3.8969,0;-4.2799,-1.9076,0;-4.4258,2.8874,0;-4.0426,3.5505,0;-3.0743,1.8695,0;-3.8402,1.8707,0;2.706,.9768,0;3.3715,.5975,0;3.3781,-.5823,0;2.7168,-.969,0;1.981,-1.037,0;1.4244,-1.3584,0;1.4248,1.3641,0;1.9814,1.0417,0;.5932,-1.3583,0;.0363,-1.0385,0;.5928,1.3639,0;-1.6601,-.7461,0;-1.0153,-1.5105,0;-.9269,2.7783,0;-.3831,.3213,0;
Duplicates	DB16111_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16111_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16111_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16111_s0_p7.sdf