CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17198_p0 (13394)

Formula C₃₇H₄₆FN₅O₂

MW 611.8

InChIKey FNEHSJQRIWHZKS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 96

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.97

logP 5.5791

PSA 44.19

MR 194.988

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.1199

PM7_Total_Energy_ev -7151.64257

PM7_Electronic_Energy_ev -84042.69816

PM7_Dipole_Debye 4.91295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.272

PM7_LUMO_Energy_ev -0.293

PM7_COSMO_Area_square_ang 557.08

PM7_COSMO_Volue_cubic_ang 792.31

PM7_Electron_Affinity_ev 0.293

PM7_Ionization_Energy_ev 8.272

PM7_Energy_Gap_ev 7.979

PM7_Global_Hardness_ev 3.9895

PM7_Global_Softness_ev 0.25065797719012406

PM7_Chemical_Potential_ev -4.2825

PM7_Electronigativity_ev 4.2825

PM7_Back_Donation_Energy_ev -0.997375

PM7_Electrophilicity_ev 2.2985093683418976

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

SMILES c1cc(cc(c1)Oc2ccc3c(c2)c(c(n3CCCN4CCN(CC4)C)C)C)C(=O)N5CCN(CC5)CCc6ccc(cc6)F

Canonical_SMILES CN1CCN(CC1)CCCn1c(C)c(c2c1ccc(c2)Oc1cccc(c1)C(=O)N1CCN(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

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

AuxInfo 1/0/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)/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.3781,-3.3913,0;-1.5099,-3.8876,0;.0049,-10.7715,0;1.7399,-10.7715,0;.868,1.5138,0;-2.3796,-2.3861,0;0,1.0058,0;.0049,-11.7767,0;1.7399,-11.7767,0;.868,-.4978,0;-.6446,-2.3836,0;1.736,-.0012,0;-.6431,-3.3888,0;.8724,-10.274,0;2.6938,-.3125,0;1.736,1.0058,0;;-1.5128,-1.8772,0;.8724,-12.2844,0;3.2858,.5023,0;.8724,-4.2638,0;.005,-5.7614,0;1.7398,-5.7614,0;3.5723,6.8277,0;5.2222,6.2917,0;.005,-6.7665,0;1.7398,-6.7665,0;3.2617,5.8718,0;4.9116,5.3358,0;3.0028,-1.2636,0;4.2858,.5024,0;4.86,7.984,0;.8724,-9.274,0;3.3118,3.219,0;3.0028,2.268,0;.8724,-8.274,0;3.6208,4.1701,0;2.6938,1.3169,0;.8724,-5.2638,0;4.551,7.033,0;.8724,-7.274,0;3.9298,5.1211,0;1.7384,-3.7638,0;-1.5143,-.8772,0;.8723,-13.2844,0;-2.8104,-3.6426,0;-1.5092,-4.3876,0;-.4278,-10.5209,0;2.1725,-10.5209,0;.868,2.0138,0;-2.8137,-2.138,0;-.4337,1.2545,0;-.4289,-12.0255,0;2.1736,-12.0255,0;.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;3.5557,7.3275,0;3.0772,6.8978,0;5.6639,6.0574,0;5.5293,6.6863,0;-.4873,-6.6788,0;-.1678,-7.2357,0;1.9126,-7.2357,0;2.232,-6.6788,0;2.8207,6.1074,0;2.9523,5.479,0;4.931,4.8361,0;5.4069,5.2671,0;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;4.3845,8.1385,0;5.3355,7.8295,0;5.0145,8.4596,0;1.3724,-9.274,0;.3724,-9.274,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4783,2.1135,0;2.5273,2.4225,0;1.3724,-8.274,0;.3724,-8.274,0;4.0963,4.0156,0;3.1453,4.3246,0;

Duplicates DB17198_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17198_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17198_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17198_p0.sdf

Formula	C₃₇H₄₆FN₅O₂
MW	611.8
InChIKey	FNEHSJQRIWHZKS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	96
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.97
logP	5.5791
PSA	44.19
MR	194.988
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.1199
PM7_Total_Energy_ev	-7151.64257
PM7_Electronic_Energy_ev	-84042.69816
PM7_Dipole_Debye	4.91295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.272
PM7_LUMO_Energy_ev	-0.293
PM7_COSMO_Area_square_ang	557.08
PM7_COSMO_Volue_cubic_ang	792.31
PM7_Electron_Affinity_ev	0.293
PM7_Ionization_Energy_ev	8.272
PM7_Energy_Gap_ev	7.979
PM7_Global_Hardness_ev	3.9895
PM7_Global_Softness_ev	0.25065797719012406
PM7_Chemical_Potential_ev	-4.2825
PM7_Electronigativity_ev	4.2825
PM7_Back_Donation_Energy_ev	-0.997375
PM7_Electrophilicity_ev	2.2985093683418976
OPENEYE_Name	[3-[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]oxyphenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone
SMILES	c1cc(cc(c1)Oc2ccc3c(c2)c(c(n3CCCN4CCN(CC4)C)C)C)C(=O)N5CCN(CC5)CCc6ccc(cc6)F
Canonical_SMILES	CN1CCN(CC1)CCCn1c(C)c(c2c1ccc(c2)Oc1cccc(c1)C(=O)N1CCN(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
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
AuxInfo	1/0/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)/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-2.3781,-3.3913,0;-1.5099,-3.8876,0;.0049,-10.7715,0;1.7399,-10.7715,0;.868,1.5138,0;-2.3796,-2.3861,0;0,1.0058,0;.0049,-11.7767,0;1.7399,-11.7767,0;.868,-.4978,0;-.6446,-2.3836,0;1.736,-.0012,0;-.6431,-3.3888,0;.8724,-10.274,0;2.6938,-.3125,0;1.736,1.0058,0;;-1.5128,-1.8772,0;.8724,-12.2844,0;3.2858,.5023,0;.8724,-4.2638,0;.005,-5.7614,0;1.7398,-5.7614,0;3.5723,6.8277,0;5.2222,6.2917,0;.005,-6.7665,0;1.7398,-6.7665,0;3.2617,5.8718,0;4.9116,5.3358,0;3.0028,-1.2636,0;4.2858,.5024,0;4.86,7.984,0;.8724,-9.274,0;3.3118,3.219,0;3.0028,2.268,0;.8724,-8.274,0;3.6208,4.1701,0;2.6938,1.3169,0;.8724,-5.2638,0;4.551,7.033,0;.8724,-7.274,0;3.9298,5.1211,0;1.7384,-3.7638,0;-1.5143,-.8772,0;.8723,-13.2844,0;-2.8104,-3.6426,0;-1.5092,-4.3876,0;-.4278,-10.5209,0;2.1725,-10.5209,0;.868,2.0138,0;-2.8137,-2.138,0;-.4337,1.2545,0;-.4289,-12.0255,0;2.1736,-12.0255,0;.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;3.5557,7.3275,0;3.0772,6.8978,0;5.6639,6.0574,0;5.5293,6.6863,0;-.4873,-6.6788,0;-.1678,-7.2357,0;1.9126,-7.2357,0;2.232,-6.6788,0;2.8207,6.1074,0;2.9523,5.479,0;4.931,4.8361,0;5.4069,5.2671,0;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;4.3845,8.1385,0;5.3355,7.8295,0;5.0145,8.4596,0;1.3724,-9.274,0;.3724,-9.274,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4783,2.1135,0;2.5273,2.4225,0;1.3724,-8.274,0;.3724,-8.274,0;4.0963,4.0156,0;3.1453,4.3246,0;
Duplicates	DB17198_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17198_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17198_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17198_p0.sdf