CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16160_p0 (12872)

Formula C₃₀H₄₂FN₅O₃

MW 539.69

InChIKey YCXOHEXZVKOGEV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.37

logP 2.5806

PSA 81.17

MR 164.347

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.40924

PM7_Total_Energy_ev -6533.75955

PM7_Electronic_Energy_ev -65637.45842

PM7_Dipole_Debye 5.67479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.839

PM7_LUMO_Energy_ev -0.295

PM7_COSMO_Area_square_ang 556.95

PM7_COSMO_Volue_cubic_ang 669.05

PM7_Electron_Affinity_ev 0.295

PM7_Ionization_Energy_ev 8.839

PM7_Energy_Gap_ev 8.544

PM7_Global_Hardness_ev 4.272

PM7_Global_Softness_ev 0.2340823970037453

PM7_Chemical_Potential_ev -4.567

PM7_Electronigativity_ev 4.567

PM7_Back_Donation_Energy_ev -1.068

PM7_Electrophilicity_ev 2.4411855102996256

OPENEYE_Name 1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(1~{R},2~{R},5~{R})-5-methyl-2-[[(3~{R},4~{S})-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone

SMILES c1cc(ccc1Cc2cc3c(nc2CO)C(CN3C(=O)CN4CC(NCC4CN5CCOCC5C)C)(C)C)F

Canonical_SMILES OCc1nc2c(cc1Cc1ccc(cc1)F)N(CC2(C)C)C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCOC[C@H]1C

InChI 1/C30H42FN5O3/c1-20-14-35(25(13-32-20)15-34-9-10-39-18-21(34)2)16-28(38)36-19-30(3,4)29-27(36)12-23(26(17-37)33-29)11-22-5-7-24(31)8-6-22/h5-8,12,20-21,25,32,37H,9-11,13-19H2,1-4H3

InChI_3D 1S/C30H42FN5O3/c1-20-14-35(25(13-32-20)15-34-9-10-39-18-21(34)2)16-28(38)36-19-30(3,4)29-27(36)12-23(26(17-37)33-29)11-22-5-7-24(31)8-6-22/h5-8,12,20-21,25,32,37H,9-11,13-19H2,1-4H3/t20-,21-,25-/m1/s1

AuxInfo 1/0/N:23,24,25,26,1,2,3,4,13,17,27,5,14,15,30,29,28,18,16,20,21,6,7,9,19,11,8,12,10,22,39,32,31,35,34,33,38,36,37/E:(3,4)(5,6)(7,8)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5;s5;s3d4;d8;s7;;;;;;s13;;s14;s15;s18;s10s16;s20;s21;s22;s22;s6s7;s11;s12;s19;s10d11;s14s20;s8s12s16;s15s19s29;s13s21s30;d12;s17s18;s28;s9;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s32;s38;/rC:-2.5981,.4899,0;-1.735,1.995,0;-3.4701,.99,0;-2.607,2.495,0;.868,.5079,0;-1.735,.995,0;;1.736,0,0;-3.4789,1.9951,0;1.736,-1.0071,0;0,-1.0058,0;3.0029,1.262,0;6.1767,5.03,0;6.9823,2.9945,0;6.3598,1.0887,0;3.2858,-.5036,0;6.3148,6.0257,0;4.5963,6.264,0;5.9992,2.7856,0;7.343,1.2976,0;4.4582,5.2683,0;2.6938,-1.3184,0;9.075,1.0473,0;2.7923,5.8045,0;4.2093,-2.1935,0;2.287,-2.2319,0;-.8675,.4975,0;-.8653,-1.507,0;3.981,1.4699,0;5.0087,2.923,0;.868,-1.5037,0;7.6591,2.2516,0;2.6938,.311,0;5.6928,1.8337,0;5.2491,4.6564,0;2.3337,2.0052,0;5.5253,6.6477,0;-1.7306,-2.0082,0;-4.3464,2.4926,0;-2.5959,-.0101,0;-1.3023,2.2456,0;-3.9016,.7374,0;-2.6069,2.995,0;.868,1.0079,0;6.2806,4.5409,0;6.6764,5.0479,0;6.7942,3.4578,0;7.4053,3.2611,0;6.5467,.6249,0;5.9353,.8245,0;3.6573,-.169,0;3.6574,-.8382,0;6.7903,5.8711,0;6.5505,6.4666,0;4.4895,6.7525,0;4.0966,6.2447,0;5.9813,3.2853,0;7.3594,.7979,0;4.2251,4.826,0;9.1465,1.5422,0;9.0035,.5525,0;9.5698,.9758,0;2.9455,6.2805,0;2.6391,5.3286,0;2.3164,5.9577,0;4.4593,-1.7605,0;4.6423,-2.4435,0;3.9593,-2.6265,0;2.7438,-2.4353,0;1.8302,-2.0285,0;2.0836,-2.6887,0;-.6187,.9312,0;-1.1162,.0637,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;3.8771,1.959,0;4.0849,.9808,0;4.5134,2.9917,0;4.94,2.4277,0;8.1481,2.3555,0;-1.7299,-2.5082,0;

Duplicates DB16160_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16160_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16160_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16160_p0.sdf

Formula	C₃₀H₄₂FN₅O₃
MW	539.69
InChIKey	YCXOHEXZVKOGEV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.37
logP	2.5806
PSA	81.17
MR	164.347
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.40924
PM7_Total_Energy_ev	-6533.75955
PM7_Electronic_Energy_ev	-65637.45842
PM7_Dipole_Debye	5.67479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.839
PM7_LUMO_Energy_ev	-0.295
PM7_COSMO_Area_square_ang	556.95
PM7_COSMO_Volue_cubic_ang	669.05
PM7_Electron_Affinity_ev	0.295
PM7_Ionization_Energy_ev	8.839
PM7_Energy_Gap_ev	8.544
PM7_Global_Hardness_ev	4.272
PM7_Global_Softness_ev	0.2340823970037453
PM7_Chemical_Potential_ev	-4.567
PM7_Electronigativity_ev	4.567
PM7_Back_Donation_Energy_ev	-1.068
PM7_Electrophilicity_ev	2.4411855102996256
OPENEYE_Name	1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(1~{R},2~{R},5~{R})-5-methyl-2-[[(3~{R},4~{S})-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
SMILES	c1cc(ccc1Cc2cc3c(nc2CO)C(CN3C(=O)CN4CC(NCC4CN5CCOCC5C)C)(C)C)F
Canonical_SMILES	OCc1nc2c(cc1Cc1ccc(cc1)F)N(CC2(C)C)C(=O)CN1C[C@@H](C)NC[C@@H]1CN1CCOC[C@H]1C
InChI	1/C30H42FN5O3/c1-20-14-35(25(13-32-20)15-34-9-10-39-18-21(34)2)16-28(38)36-19-30(3,4)29-27(36)12-23(26(17-37)33-29)11-22-5-7-24(31)8-6-22/h5-8,12,20-21,25,32,37H,9-11,13-19H2,1-4H3
InChI_3D	1S/C30H42FN5O3/c1-20-14-35(25(13-32-20)15-34-9-10-39-18-21(34)2)16-28(38)36-19-30(3,4)29-27(36)12-23(26(17-37)33-29)11-22-5-7-24(31)8-6-22/h5-8,12,20-21,25,32,37H,9-11,13-19H2,1-4H3/t20-,21-,25-/m1/s1
AuxInfo	1/0/N:23,24,25,26,1,2,3,4,13,17,27,5,14,15,30,29,28,18,16,20,21,6,7,9,19,11,8,12,10,22,39,32,31,35,34,33,38,36,37/E:(3,4)(5,6)(7,8)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5;s5;s3d4;d8;s7;;;;;;s13;;s14;s15;s18;s10s16;s20;s21;s22;s22;s6s7;s11;s12;s19;s10d11;s14s20;s8s12s16;s15s19s29;s13s21s30;d12;s17s18;s28;s9;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s32;s38;/rC:-2.5981,.4899,0;-1.735,1.995,0;-3.4701,.99,0;-2.607,2.495,0;.868,.5079,0;-1.735,.995,0;;1.736,0,0;-3.4789,1.9951,0;1.736,-1.0071,0;0,-1.0058,0;3.0029,1.262,0;6.1767,5.03,0;6.9823,2.9945,0;6.3598,1.0887,0;3.2858,-.5036,0;6.3148,6.0257,0;4.5963,6.264,0;5.9992,2.7856,0;7.343,1.2976,0;4.4582,5.2683,0;2.6938,-1.3184,0;9.075,1.0473,0;2.7923,5.8045,0;4.2093,-2.1935,0;2.287,-2.2319,0;-.8675,.4975,0;-.8653,-1.507,0;3.981,1.4699,0;5.0087,2.923,0;.868,-1.5037,0;7.6591,2.2516,0;2.6938,.311,0;5.6928,1.8337,0;5.2491,4.6564,0;2.3337,2.0052,0;5.5253,6.6477,0;-1.7306,-2.0082,0;-4.3464,2.4926,0;-2.5959,-.0101,0;-1.3023,2.2456,0;-3.9016,.7374,0;-2.6069,2.995,0;.868,1.0079,0;6.2806,4.5409,0;6.6764,5.0479,0;6.7942,3.4578,0;7.4053,3.2611,0;6.5467,.6249,0;5.9353,.8245,0;3.6573,-.169,0;3.6574,-.8382,0;6.7903,5.8711,0;6.5505,6.4666,0;4.4895,6.7525,0;4.0966,6.2447,0;5.9813,3.2853,0;7.3594,.7979,0;4.2251,4.826,0;9.1465,1.5422,0;9.0035,.5525,0;9.5698,.9758,0;2.9455,6.2805,0;2.6391,5.3286,0;2.3164,5.9577,0;4.4593,-1.7605,0;4.6423,-2.4435,0;3.9593,-2.6265,0;2.7438,-2.4353,0;1.8302,-2.0285,0;2.0836,-2.6887,0;-.6187,.9312,0;-1.1162,.0637,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;3.8771,1.959,0;4.0849,.9808,0;4.5134,2.9917,0;4.94,2.4277,0;8.1481,2.3555,0;-1.7299,-2.5082,0;
Duplicates	DB16160_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16160_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16160_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16160_p0.sdf