CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17198_p7 (13395)

Formula C₃₇H₄₈FN₅O₂

MW 613.82

InChIKey FNEHSJQRIWHZKS-PFHSEPIYNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 93

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 98

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.97

logP 6.0075

PSA 46.59

MR 196.913

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 285.76109

PM7_Total_Energy_ev -7164.35544

PM7_Electronic_Energy_ev -82814.74921

PM7_Dipole_Debye 20.93051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.039

PM7_LUMO_Energy_ev -5.524

PM7_COSMO_Area_square_ang 585.49

PM7_COSMO_Volue_cubic_ang 800.66

PM7_Electron_Affinity_ev 5.524

PM7_Ionization_Energy_ev 12.039

PM7_Energy_Gap_ev 6.515

PM7_Global_Hardness_ev 3.2575

PM7_Global_Softness_ev 0.3069838833461243

PM7_Chemical_Potential_ev -8.7815

PM7_Electronigativity_ev 8.7815

PM7_Back_Donation_Energy_ev -0.814375

PM7_Electrophilicity_ev 11.836491519570222

OPENEYE_Name [3-[2,3-dimethyl-1-[3-(4-methylpiperazin-1-ium-1-yl)propyl]indol-5-yl]oxyphenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-4-ium-1-yl]methanone

SMILES c1cc(cc(c1)Oc2ccc3c(c2)c(c(n3CCC[NH+]4CCN(CC4)C)C)C)C(=O)N5CC[NH+](CC5)CCc6ccc(cc6)F

Canonical_SMILES CN1CC[NH+](CC1)CCCn1c(C)c(c2c1ccc(c2)Oc1cccc(c1)C(=O)N1CC[NH+](CC1)CCc1ccc(cc1)F)C

InChI 1/C37H46FN5O2/c1-28-29(2)43(16-5-15-40-20-18-39(3)19-21-40)36-13-12-34(27-35(28)36)45-33-7-4-6-31(26-33)37(44)42-24-22-41(23-25-42)17-14-30-8-10-32(38)11-9-30/h4,6-13,26-27H,5,14-25H2,1-3H3/p+2/fC37H48FN5O2/h40-41H/q+2

InChI_3D 1S/C37H46FN5O2/c1-28-29(2)43(16-5-15-40-20-18-39(3)19-21-40)36-13-12-34(27-35(28)36)45-33-7-4-6-31(26-33)37(44)42-24-22-41(23-25-42)17-14-30-8-10-32(38)11-9-30/h4,6-13,26-27H,5,14-25H2,1-3H3/p+2

AuxInfo 1/1/N:30,31,32,1,34,2,6,3,4,8,9,7,5,33,37,35,36,24,25,28,29,26,27,22,23,11,10,15,20,14,13,19,18,17,12,16,21,45,40,42,41,39,38,43,44/E:(8,9)(10,11)(18,19)(20,21)(22,23)(24,25)/F:m/E:m/rA:93nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d5;d3;s4;;;s10;s2d11;s3d4;s12;s5d12;s7d10;d6s11;s8d9;d15;s13;;;;;s22;s23;s24;s25;s15;s20;;s14;;s34;s33;s34;s16s20s35;s21s22s23;s24s25s32;s26s27s36;s28s29s37;d21;s17s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s41;s42;/rC:-2.3781,-3.3913,0;-1.5099,-3.8876,0;-2.5276,-9.9636,0;-1.2007,-11.0814,0;.868,1.5138,0;-2.3796,-2.3861,0;0,1.0058,0;-3.1752,-10.7324,0;-1.8483,-11.8502,0;.868,-.4978,0;-.6446,-2.3836,0;1.736,-.0012,0;-.6431,-3.3888,0;-1.5436,-10.142,0;2.6938,-.3125,0;1.736,1.0058,0;;-1.5128,-1.8772,0;-2.8389,-11.6796,0;3.2858,.5023,0;.8724,-4.2638,0;.005,-5.7614,0;1.7398,-5.7614,0;5.9041,5.8971,0;4.9876,7.37,0;.005,-6.7665,0;1.7398,-6.7665,0;5.0507,5.3661,0;4.1342,6.839,0;3.0028,-1.2636,0;4.2858,.5024,0;6.7174,7.4247,0;-.8994,-9.3772,0;3.3118,3.219,0;3.0028,2.268,0;-.2551,-8.6124,0;3.6208,4.1701,0;2.6938,1.3169,0;.8724,-5.2638,0;5.8684,6.8964,0;.8724,-7.274,0;4.1616,5.8344,0;1.7384,-3.7638,0;-1.5143,-.8772,0;-3.4831,-12.4444,0;-2.8104,-3.6426,0;-1.5092,-4.3876,0;-2.697,-9.4932,0;-.7083,-11.1685,0;.868,2.0138,0;-2.8137,-2.138,0;-.4337,1.2545,0;-3.6672,-10.6432,0;-1.6768,-12.3199,0;.8677,-.9978,0;-.2112,-2.1343,0;-.1652,-5.2913,0;-.4875,-5.8478,0;2.2323,-5.8478,0;1.9099,-5.2913,0;6.3932,6.001,0;6.091,5.4333,0;4.6541,7.7425,0;5.2969,7.7629,0;-.4873,-6.6788,0;-.1678,-7.2357,0;1.9126,-7.2357,0;2.232,-6.6788,0;5.3853,4.9945,0;4.7436,4.9715,0;3.6446,6.7379,0;3.9487,7.3033,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;6.4533,7.8492,0;6.9816,7.0002,0;7.1419,7.6889,0;-.517,-9.6994,0;-1.2818,-9.0551,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4783,2.1135,0;2.5273,2.4225,0;.1273,-8.9346,0;-.6375,-8.2903,0;3.1453,4.3246,0;4.0963,4.0156,0;1.1945,-7.6564,0;3.6667,5.9059,0;

Duplicates DB17198_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17198_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17198_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17198_p7.sdf

Formula	C₃₇H₄₈FN₅O₂
MW	613.82
InChIKey	FNEHSJQRIWHZKS-PFHSEPIYNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	93
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	98
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.97
logP	6.0075
PSA	46.59
MR	196.913
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	285.76109
PM7_Total_Energy_ev	-7164.35544
PM7_Electronic_Energy_ev	-82814.74921
PM7_Dipole_Debye	20.93051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.039
PM7_LUMO_Energy_ev	-5.524
PM7_COSMO_Area_square_ang	585.49
PM7_COSMO_Volue_cubic_ang	800.66
PM7_Electron_Affinity_ev	5.524
PM7_Ionization_Energy_ev	12.039
PM7_Energy_Gap_ev	6.515
PM7_Global_Hardness_ev	3.2575
PM7_Global_Softness_ev	0.3069838833461243
PM7_Chemical_Potential_ev	-8.7815
PM7_Electronigativity_ev	8.7815
PM7_Back_Donation_Energy_ev	-0.814375
PM7_Electrophilicity_ev	11.836491519570222
OPENEYE_Name	[3-[2,3-dimethyl-1-[3-(4-methylpiperazin-1-ium-1-yl)propyl]indol-5-yl]oxyphenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-4-ium-1-yl]methanone
SMILES	c1cc(cc(c1)Oc2ccc3c(c2)c(c(n3CCC[NH+]4CCN(CC4)C)C)C)C(=O)N5CC[NH+](CC5)CCc6ccc(cc6)F
Canonical_SMILES	CN1CC[NH+](CC1)CCCn1c(C)c(c2c1ccc(c2)Oc1cccc(c1)C(=O)N1CC[NH+](CC1)CCc1ccc(cc1)F)C
InChI	1/C37H46FN5O2/c1-28-29(2)43(16-5-15-40-20-18-39(3)19-21-40)36-13-12-34(27-35(28)36)45-33-7-4-6-31(26-33)37(44)42-24-22-41(23-25-42)17-14-30-8-10-32(38)11-9-30/h4,6-13,26-27H,5,14-25H2,1-3H3/p+2/fC37H48FN5O2/h40-41H/q+2
InChI_3D	1S/C37H46FN5O2/c1-28-29(2)43(16-5-15-40-20-18-39(3)19-21-40)36-13-12-34(27-35(28)36)45-33-7-4-6-31(26-33)37(44)42-24-22-41(23-25-42)17-14-30-8-10-32(38)11-9-30/h4,6-13,26-27H,5,14-25H2,1-3H3/p+2
AuxInfo	1/1/N:30,31,32,1,34,2,6,3,4,8,9,7,5,33,37,35,36,24,25,28,29,26,27,22,23,11,10,15,20,14,13,19,18,17,12,16,21,45,40,42,41,39,38,43,44/E:(8,9)(10,11)(18,19)(20,21)(22,23)(24,25)/F:m/E:m/rA:93nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d5;d3;s4;;;s10;s2d11;s3d4;s12;s5d12;s7d10;d6s11;s8d9;d15;s13;;;;;s22;s23;s24;s25;s15;s20;;s14;;s34;s33;s34;s16s20s35;s21s22s23;s24s25s32;s26s27s36;s28s29s37;d21;s17s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s41;s42;/rC:-2.3781,-3.3913,0;-1.5099,-3.8876,0;-2.5276,-9.9636,0;-1.2007,-11.0814,0;.868,1.5138,0;-2.3796,-2.3861,0;0,1.0058,0;-3.1752,-10.7324,0;-1.8483,-11.8502,0;.868,-.4978,0;-.6446,-2.3836,0;1.736,-.0012,0;-.6431,-3.3888,0;-1.5436,-10.142,0;2.6938,-.3125,0;1.736,1.0058,0;;-1.5128,-1.8772,0;-2.8389,-11.6796,0;3.2858,.5023,0;.8724,-4.2638,0;.005,-5.7614,0;1.7398,-5.7614,0;5.9041,5.8971,0;4.9876,7.37,0;.005,-6.7665,0;1.7398,-6.7665,0;5.0507,5.3661,0;4.1342,6.839,0;3.0028,-1.2636,0;4.2858,.5024,0;6.7174,7.4247,0;-.8994,-9.3772,0;3.3118,3.219,0;3.0028,2.268,0;-.2551,-8.6124,0;3.6208,4.1701,0;2.6938,1.3169,0;.8724,-5.2638,0;5.8684,6.8964,0;.8724,-7.274,0;4.1616,5.8344,0;1.7384,-3.7638,0;-1.5143,-.8772,0;-3.4831,-12.4444,0;-2.8104,-3.6426,0;-1.5092,-4.3876,0;-2.697,-9.4932,0;-.7083,-11.1685,0;.868,2.0138,0;-2.8137,-2.138,0;-.4337,1.2545,0;-3.6672,-10.6432,0;-1.6768,-12.3199,0;.8677,-.9978,0;-.2112,-2.1343,0;-.1652,-5.2913,0;-.4875,-5.8478,0;2.2323,-5.8478,0;1.9099,-5.2913,0;6.3932,6.001,0;6.091,5.4333,0;4.6541,7.7425,0;5.2969,7.7629,0;-.4873,-6.6788,0;-.1678,-7.2357,0;1.9126,-7.2357,0;2.232,-6.6788,0;5.3853,4.9945,0;4.7436,4.9715,0;3.6446,6.7379,0;3.9487,7.3033,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;6.4533,7.8492,0;6.9816,7.0002,0;7.1419,7.6889,0;-.517,-9.6994,0;-1.2818,-9.0551,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4783,2.1135,0;2.5273,2.4225,0;.1273,-8.9346,0;-.6375,-8.2903,0;3.1453,4.3246,0;4.0963,4.0156,0;1.1945,-7.6564,0;3.6667,5.9059,0;
Duplicates	DB17198_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17198_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17198_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17198_p7.sdf