CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11851_p0 (9571)

Formula C₃₀H₃₁F₃N₈O

MW 576.63

InChIKey ZGBAJMQHJDFTQJ-WUPVYKDLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.19

logP 5.4765

PSA 99.17

MR 158.185

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.37884

PM7_Total_Energy_ev -7284.19463

PM7_Electronic_Energy_ev -70064.54841

PM7_Dipole_Debye 4.80188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.636

PM7_LUMO_Energy_ev -1.201

PM7_COSMO_Area_square_ang 542.83

PM7_COSMO_Volue_cubic_ang 676.57

PM7_Electron_Affinity_ev 1.201

PM7_Ionization_Energy_ev 8.636

PM7_Energy_Gap_ev 7.435

PM7_Global_Hardness_ev 3.7175

PM7_Global_Softness_ev 0.26899798251513113

PM7_Chemical_Potential_ev -4.9185

PM7_Electronigativity_ev 4.9185

PM7_Back_Donation_Energy_ev -0.929375

PM7_Electrophilicity_ev 3.253751479488904

OPENEYE_Name 4-[[(1~{S},3~{S})-3-(dimethylamino)pyrrolidin-1-yl]methyl]-~{N}-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide

SMILES c1cc(c(cc1C(=O)Nc2ccc(c(c2)Nc3nccc(n3)c4cncnc4)C)C(F)(F)F)CN5CCC(C5)N(C)C

Canonical_SMILES CN([C@H]1CCN(C1)Cc1ccc(cc1C(F)(F)F)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cncnc1)C)C

InChI 1/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/f/h37,39H

InChI_3D 1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1

AuxInfo 1/1/N:26,27,28,3,1,2,4,5,22,8,23,6,7,9,10,29,24,11,15,13,14,12,17,25,16,19,18,21,20,30,40,41,42,31,32,33,37,34,36,38,35,39/E:(2,3)(14,15)(31,32,33)(34,35)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;d5;;;;d9s10;s1d6;s2;s3;s6d14;s4d7;s7d15;s5s12;;s13;;s22;;s22s24;s15;;;s14;s16;s9d11;d10s11;s8d20;d19s20;s23s24s29;s18s20;s17s21;s25s27s28;d21;s30;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s36;s37;/rC:7.6057,3.6055,0;8.4718,4.1055,0;4.9874,-.887,0;5.8534,-.387,0;;8.469,2.1004,0;4.9901,1.1181,0;0,1.0051,0;1.7371,-2.7514,0;.0021,-2.7488,0;.8677,-4.2525,0;.8674,-2.2476,0;7.5999,2.6055,0;9.3408,3.6004,0;4.1183,-.3819,0;9.3439,2.5953,0;5.8592,.613,0;4.1153,.6232,0;.8674,-.4976,0;1.7348,1.0051,0;6.7317,2.1092,0;13.3091,5.3108,0;12.637,4.5705,0;11.8292,5.9744,0;12.8097,6.1789,0;3.2523,-.882,0;11.2965,8.0558,0;12.9454,8.586,0;10.8563,4.4755,0;10.2084,2.0928,0;1.7416,-3.7563,0;-.0021,-3.7488,0;.8674,1.5126,0;1.7348,0,0;11.7223,4.9755,0;2.6023,1.5026,0;6.7274,1.1092,0;12.274,7.8449,0;5.8679,2.613,0;10.7109,2.9573,0;9.7059,1.2282,0;11.073,1.5903,0;7.1734,3.8567,0;8.4725,4.6055,0;4.9867,-1.387,0;6.2857,-.6383,0;-.4327,-.2506,0;8.4661,1.6004,0;4.9931,1.6181,0;-.4337,1.2538,0;2.1698,-2.5007,0;-.4306,-2.4982,0;.8655,-4.7525,0;13.7143,5.6038,0;13.6425,4.9382,0;13.0409,4.2757,0;12.387,4.1375,0;11.3292,5.9757,0;11.7785,6.4719,0;13.2669,6.3812,0;3.5023,-1.315,0;3.0023,-.449,0;2.8193,-1.132,0;11.191,7.567,0;10.8078,8.1613,0;11.402,8.5445,0;12.5749,8.9217,0;13.316,8.2503,0;13.2811,8.9565,0;10.6063,4.9085,0;11.1064,4.0425,0;2.6037,2.0026,0;7.1593,.8574,0;

Duplicates DB11851_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11851_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11851_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11851_p0.sdf

Formula	C₃₀H₃₁F₃N₈O
MW	576.63
InChIKey	ZGBAJMQHJDFTQJ-WUPVYKDLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.19
logP	5.4765
PSA	99.17
MR	158.185
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.37884
PM7_Total_Energy_ev	-7284.19463
PM7_Electronic_Energy_ev	-70064.54841
PM7_Dipole_Debye	4.80188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.636
PM7_LUMO_Energy_ev	-1.201
PM7_COSMO_Area_square_ang	542.83
PM7_COSMO_Volue_cubic_ang	676.57
PM7_Electron_Affinity_ev	1.201
PM7_Ionization_Energy_ev	8.636
PM7_Energy_Gap_ev	7.435
PM7_Global_Hardness_ev	3.7175
PM7_Global_Softness_ev	0.26899798251513113
PM7_Chemical_Potential_ev	-4.9185
PM7_Electronigativity_ev	4.9185
PM7_Back_Donation_Energy_ev	-0.929375
PM7_Electrophilicity_ev	3.253751479488904
OPENEYE_Name	4-[[(1~{S},3~{S})-3-(dimethylamino)pyrrolidin-1-yl]methyl]-~{N}-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
SMILES	c1cc(c(cc1C(=O)Nc2ccc(c(c2)Nc3nccc(n3)c4cncnc4)C)C(F)(F)F)CN5CCC(C5)N(C)C
Canonical_SMILES	CN([C@H]1CCN(C1)Cc1ccc(cc1C(F)(F)F)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cncnc1)C)C
InChI	1/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/f/h37,39H
InChI_3D	1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1
AuxInfo	1/1/N:26,27,28,3,1,2,4,5,22,8,23,6,7,9,10,29,24,11,15,13,14,12,17,25,16,19,18,21,20,30,40,41,42,31,32,33,37,34,36,38,35,39/E:(2,3)(14,15)(31,32,33)(34,35)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;d5;;;;d9s10;s1d6;s2;s3;s6d14;s4d7;s7d15;s5s12;;s13;;s22;;s22s24;s15;;;s14;s16;s9d11;d10s11;s8d20;d19s20;s23s24s29;s18s20;s17s21;s25s27s28;d21;s30;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s36;s37;/rC:7.6057,3.6055,0;8.4718,4.1055,0;4.9874,-.887,0;5.8534,-.387,0;;8.469,2.1004,0;4.9901,1.1181,0;0,1.0051,0;1.7371,-2.7514,0;.0021,-2.7488,0;.8677,-4.2525,0;.8674,-2.2476,0;7.5999,2.6055,0;9.3408,3.6004,0;4.1183,-.3819,0;9.3439,2.5953,0;5.8592,.613,0;4.1153,.6232,0;.8674,-.4976,0;1.7348,1.0051,0;6.7317,2.1092,0;13.3091,5.3108,0;12.637,4.5705,0;11.8292,5.9744,0;12.8097,6.1789,0;3.2523,-.882,0;11.2965,8.0558,0;12.9454,8.586,0;10.8563,4.4755,0;10.2084,2.0928,0;1.7416,-3.7563,0;-.0021,-3.7488,0;.8674,1.5126,0;1.7348,0,0;11.7223,4.9755,0;2.6023,1.5026,0;6.7274,1.1092,0;12.274,7.8449,0;5.8679,2.613,0;10.7109,2.9573,0;9.7059,1.2282,0;11.073,1.5903,0;7.1734,3.8567,0;8.4725,4.6055,0;4.9867,-1.387,0;6.2857,-.6383,0;-.4327,-.2506,0;8.4661,1.6004,0;4.9931,1.6181,0;-.4337,1.2538,0;2.1698,-2.5007,0;-.4306,-2.4982,0;.8655,-4.7525,0;13.7143,5.6038,0;13.6425,4.9382,0;13.0409,4.2757,0;12.387,4.1375,0;11.3292,5.9757,0;11.7785,6.4719,0;13.2669,6.3812,0;3.5023,-1.315,0;3.0023,-.449,0;2.8193,-1.132,0;11.191,7.567,0;10.8078,8.1613,0;11.402,8.5445,0;12.5749,8.9217,0;13.316,8.2503,0;13.2811,8.9565,0;10.6063,4.9085,0;11.1064,4.0425,0;2.6037,2.0026,0;7.1593,.8574,0;
Duplicates	DB11851_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11851_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11851_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11851_p0.sdf