CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01012_p7 (1186)

Formula C₂₂H₂₃F₃N

MW 358.43

InChIKey VDHAWDNDOKGFTD-JEFNFWCUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.5

logP 5.1158

PSA 16.61

MR 101.69

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.83649

PM7_Total_Energy_ev -4589.94461

PM7_Electronic_Energy_ev -36262.08474

PM7_Dipole_Debye 14.83027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.815

PM7_LUMO_Energy_ev -4.117

PM7_COSMO_Area_square_ang 342.23

PM7_COSMO_Volue_cubic_ang 448.43

PM7_Electron_Affinity_ev 4.117

PM7_Ionization_Energy_ev 11.815

PM7_Energy_Gap_ev 7.698

PM7_Global_Hardness_ev 3.849

PM7_Global_Softness_ev 0.2598077422707197

PM7_Chemical_Potential_ev -7.966

PM7_Electronigativity_ev 7.966

PM7_Back_Donation_Energy_ev -0.96225

PM7_Electrophilicity_ev 8.243330215640427

OPENEYE_Name [(1~{R})-1-(1-naphthyl)ethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]ammonium

SMILES c1ccc2c(c1)cccc2C(C)[NH2+]CCCc3cccc(c3)C(F)(F)F

Canonical_SMILES C[C@H](c1cccc2c1cccc2)[NH2+]CCCc1cccc(c1)C(F)(F)F

InChI 1/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/p+1/fC22H23F3N/h26H/q+1

InChI_3D 1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/p+1/t16-/m1/s1

AuxInfo 1/1/N:17,1,2,4,3,19,9,18,5,7,10,6,8,20,11,21,14,12,15,16,13,22,24,25,26,23/E:(23,24,25)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCN+FFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s3;d4;s4;;d5s7;d6s12;s9d11;d10s11;d8s13;;s14;s18;s19;s16s17;s15;s20s21;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;/rC:;0,1.0057,0;3.4748,.0022,0;1.7095,9.7613,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7165,8.7613,0;2.5779,10.2675,0;3.4516,8.7686,0;1.7371,0,0;1.7358,1.0057,0;2.5832,8.2624,0;3.4534,9.7737,0;2.6012,1.5124,0;3.5965,3.2651,0;2.5858,7.2624,0;2.5885,6.2624,0;2.5912,5.2624,0;2.5965,3.2624,0;4.3174,10.2773,0;2.5939,4.2624,0;3.8138,11.1412,0;4.8209,9.4133,0;5.1813,10.7808,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;1.2751,10.0089,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;1.2845,8.5096,0;2.5744,10.7675,0;3.8849,8.5191,0;3.5952,3.7651,0;3.5979,2.7651,0;4.0965,3.2664,0;3.0858,7.2637,0;2.0858,7.261,0;3.0885,6.2637,0;2.0885,6.261,0;3.0912,5.2637,0;2.0912,5.2611,0;2.0965,3.2611,0;3.0939,4.2637,0;2.0939,4.2611,0;

Duplicates DB01012_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01012_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01012_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01012_p7.sdf

Formula	C₂₂H₂₃F₃N
MW	358.43
InChIKey	VDHAWDNDOKGFTD-JEFNFWCUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.5
logP	5.1158
PSA	16.61
MR	101.69
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.83649
PM7_Total_Energy_ev	-4589.94461
PM7_Electronic_Energy_ev	-36262.08474
PM7_Dipole_Debye	14.83027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.815
PM7_LUMO_Energy_ev	-4.117
PM7_COSMO_Area_square_ang	342.23
PM7_COSMO_Volue_cubic_ang	448.43
PM7_Electron_Affinity_ev	4.117
PM7_Ionization_Energy_ev	11.815
PM7_Energy_Gap_ev	7.698
PM7_Global_Hardness_ev	3.849
PM7_Global_Softness_ev	0.2598077422707197
PM7_Chemical_Potential_ev	-7.966
PM7_Electronigativity_ev	7.966
PM7_Back_Donation_Energy_ev	-0.96225
PM7_Electrophilicity_ev	8.243330215640427
OPENEYE_Name	[(1~{R})-1-(1-naphthyl)ethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]ammonium
SMILES	c1ccc2c(c1)cccc2C(C)[NH2+]CCCc3cccc(c3)C(F)(F)F
Canonical_SMILES	C[C@H](c1cccc2c1cccc2)[NH2+]CCCc1cccc(c1)C(F)(F)F
InChI	1/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/p+1/fC22H23F3N/h26H/q+1
InChI_3D	1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/p+1/t16-/m1/s1
AuxInfo	1/1/N:17,1,2,4,3,19,9,18,5,7,10,6,8,20,11,21,14,12,15,16,13,22,24,25,26,23/E:(23,24,25)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCN+FFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s3;d4;s4;;d5s7;d6s12;s9d11;d10s11;d8s13;;s14;s18;s19;s16s17;s15;s20s21;s22;s22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;/rC:;0,1.0057,0;3.4748,.0022,0;1.7095,9.7613,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7165,8.7613,0;2.5779,10.2675,0;3.4516,8.7686,0;1.7371,0,0;1.7358,1.0057,0;2.5832,8.2624,0;3.4534,9.7737,0;2.6012,1.5124,0;3.5965,3.2651,0;2.5858,7.2624,0;2.5885,6.2624,0;2.5912,5.2624,0;2.5965,3.2624,0;4.3174,10.2773,0;2.5939,4.2624,0;3.8138,11.1412,0;4.8209,9.4133,0;5.1813,10.7808,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;1.2751,10.0089,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;1.2845,8.5096,0;2.5744,10.7675,0;3.8849,8.5191,0;3.5952,3.7651,0;3.5979,2.7651,0;4.0965,3.2664,0;3.0858,7.2637,0;2.0858,7.261,0;3.0885,6.2637,0;2.0885,6.261,0;3.0912,5.2637,0;2.0912,5.2611,0;2.0965,3.2611,0;3.0939,4.2637,0;2.0939,4.2611,0;
Duplicates	DB01012_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01012_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01012_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01012_p7.sdf