CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11851_p7 (9572)

Formula C₃₀H₃₂F₃N₈O

MW 577.64

InChIKey ZGBAJMQHJDFTQJ-BLIXXQEENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.19

logP 4.0594

PSA 100.37

MR 159.443

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.73885

PM7_Total_Energy_ev -7291.3039

PM7_Electronic_Energy_ev -70839.99649

PM7_Dipole_Debye 37.42783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.879

PM7_LUMO_Energy_ev -3.982

PM7_COSMO_Area_square_ang 543.16

PM7_COSMO_Volue_cubic_ang 682.13

PM7_Electron_Affinity_ev 3.982

PM7_Ionization_Energy_ev 9.879

PM7_Energy_Gap_ev 5.897

PM7_Global_Hardness_ev 2.9485

PM7_Global_Softness_ev 0.3391555027980329

PM7_Chemical_Potential_ev -6.9305

PM7_Electronigativity_ev 6.9305

PM7_Back_Donation_Energy_ev -0.737125

PM7_Electrophilicity_ev 8.145129769374257

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

SMILES c1cc(c(cc1C(=O)Nc2ccc(c(c2)Nc3nccc(n3)c4cncnc4)C)C(F)(F)F)CN5CCC(C5)[NH+](C)C

Canonical_SMILES C[NH+]([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)/p+1/fC30H32F3N8O/h37,39-40H/q+1

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)/p+1/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:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;/rC:-.8503,5.5305,0;-1.7163,6.0305,0;3.477,4.013,0;2.611,4.513,0;;.0216,7.0307,0;1.7391,3.0128,0;0,1.0051,0;1.7371,-2.0014,0;.0021,-1.9988,0;.8677,-3.5025,0;.8674,-1.4976,0;.0187,6.0255,0;-1.7134,7.0357,0;3.4741,3.0078,0;-.8444,7.5409,0;1.742,4.018,0;2.6052,2.5026,0;.8674,-.4976,0;1.7348,1.0051,0;.8825,5.5217,0;-5.1788,9.6172,0;-4.2016,9.4053,0;-5.0136,8.0037,0;-5.6808,8.7506,0;4.3402,2.5078,0;-7.5969,8.1251,0;-7.5272,6.7126,0;-3.229,7.9106,0;-.8416,8.5409,0;1.7416,-3.0063,0;-.0021,-2.9988,0;.8674,1.5126,0;1.7348,0,0;-4.0951,8.4106,0;2.6023,1.5026,0;.8782,4.5217,0;-6.8558,7.4537,0;1.7507,6.018,0;-1.8416,8.5438,0;.1584,8.538,0;-.8387,9.5409,0;-.8517,5.0305,0;-2.1497,5.7811,0;3.9104,4.2624,0;2.6124,5.013,0;-.4327,-.2506,0;.456,7.2782,0;1.3047,2.7653,0;-.4337,1.2538,0;2.1698,-1.7507,0;-.4306,-1.7482,0;.8655,-4.0025,0;-5.6351,9.8216,0;-5.0228,10.0922,0;-4.1483,9.9024,0;-3.7016,9.4052,0;-4.7647,7.57,0;-5.419,7.7111,0;-6.0847,9.0454,0;4.5901,2.9409,0;4.0902,2.0748,0;4.7732,2.2579,0;-7.9326,7.7545,0;-7.2612,8.4956,0;-7.9674,8.4608,0;-7.1567,6.3769,0;-7.8978,7.0483,0;-7.8629,6.342,0;-3.479,7.4776,0;-2.979,8.3436,0;3.0346,1.2513,0;.4441,4.2736,0;-6.4853,7.118,0;

Duplicates DB11851_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11851_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11851_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11851_p7.sdf

Formula	C₃₀H₃₂F₃N₈O
MW	577.64
InChIKey	ZGBAJMQHJDFTQJ-BLIXXQEENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.19
logP	4.0594
PSA	100.37
MR	159.443
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.73885
PM7_Total_Energy_ev	-7291.3039
PM7_Electronic_Energy_ev	-70839.99649
PM7_Dipole_Debye	37.42783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.879
PM7_LUMO_Energy_ev	-3.982
PM7_COSMO_Area_square_ang	543.16
PM7_COSMO_Volue_cubic_ang	682.13
PM7_Electron_Affinity_ev	3.982
PM7_Ionization_Energy_ev	9.879
PM7_Energy_Gap_ev	5.897
PM7_Global_Hardness_ev	2.9485
PM7_Global_Softness_ev	0.3391555027980329
PM7_Chemical_Potential_ev	-6.9305
PM7_Electronigativity_ev	6.9305
PM7_Back_Donation_Energy_ev	-0.737125
PM7_Electrophilicity_ev	8.145129769374257
OPENEYE_Name	dimethyl-[(1~{S},3~{S})-1-[[4-[[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ammonium
SMILES	c1cc(c(cc1C(=O)Nc2ccc(c(c2)Nc3nccc(n3)c4cncnc4)C)C(F)(F)F)CN5CCC(C5)[NH+](C)C
Canonical_SMILES	C[NH+]([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)/p+1/fC30H32F3N8O/h37,39-40H/q+1
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)/p+1/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:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;/rC:-.8503,5.5305,0;-1.7163,6.0305,0;3.477,4.013,0;2.611,4.513,0;;.0216,7.0307,0;1.7391,3.0128,0;0,1.0051,0;1.7371,-2.0014,0;.0021,-1.9988,0;.8677,-3.5025,0;.8674,-1.4976,0;.0187,6.0255,0;-1.7134,7.0357,0;3.4741,3.0078,0;-.8444,7.5409,0;1.742,4.018,0;2.6052,2.5026,0;.8674,-.4976,0;1.7348,1.0051,0;.8825,5.5217,0;-5.1788,9.6172,0;-4.2016,9.4053,0;-5.0136,8.0037,0;-5.6808,8.7506,0;4.3402,2.5078,0;-7.5969,8.1251,0;-7.5272,6.7126,0;-3.229,7.9106,0;-.8416,8.5409,0;1.7416,-3.0063,0;-.0021,-2.9988,0;.8674,1.5126,0;1.7348,0,0;-4.0951,8.4106,0;2.6023,1.5026,0;.8782,4.5217,0;-6.8558,7.4537,0;1.7507,6.018,0;-1.8416,8.5438,0;.1584,8.538,0;-.8387,9.5409,0;-.8517,5.0305,0;-2.1497,5.7811,0;3.9104,4.2624,0;2.6124,5.013,0;-.4327,-.2506,0;.456,7.2782,0;1.3047,2.7653,0;-.4337,1.2538,0;2.1698,-1.7507,0;-.4306,-1.7482,0;.8655,-4.0025,0;-5.6351,9.8216,0;-5.0228,10.0922,0;-4.1483,9.9024,0;-3.7016,9.4052,0;-4.7647,7.57,0;-5.419,7.7111,0;-6.0847,9.0454,0;4.5901,2.9409,0;4.0902,2.0748,0;4.7732,2.2579,0;-7.9326,7.7545,0;-7.2612,8.4956,0;-7.9674,8.4608,0;-7.1567,6.3769,0;-7.8978,7.0483,0;-7.8629,6.342,0;-3.479,7.4776,0;-2.979,8.3436,0;3.0346,1.2513,0;.4441,4.2736,0;-6.4853,7.118,0;
Duplicates	DB11851_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11851_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11851_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11851_p7.sdf