CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11904_p7 (9627)

Formula C₂₉H₃₀F₃N₈O

MW 563.61

InChIKey BJCJYEYYYGBROF-ZFMMSXBINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

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 2.25

logP 5.2401

PSA 100.37

MR 158.256

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.07415

PM7_Total_Energy_ev -7141.05652

PM7_Electronic_Energy_ev -67331.72973

PM7_Dipole_Debye 23.57554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.362

PM7_LUMO_Energy_ev -4.625

PM7_COSMO_Area_square_ang 539.68

PM7_COSMO_Volue_cubic_ang 651.93

PM7_Electron_Affinity_ev 4.625

PM7_Ionization_Energy_ev 10.362

PM7_Energy_Gap_ev 5.737

PM7_Global_Hardness_ev 2.8685

PM7_Global_Softness_ev 0.3486142583231654

PM7_Chemical_Potential_ev -7.4935

PM7_Electronigativity_ev 7.4935

PM7_Back_Donation_Energy_ev -0.717125

PM7_Electrophilicity_ev 9.78778843472198

OPENEYE_Name 4-[(4-methylpiperazin-1-ium-1-yl)methyl]-~{N}-[6-methyl-5-[[4-(3-pyridyl)pyrimidin-2-yl]amino]-3-pyridyl]-3-(trifluoromethyl)benzamide

SMILES c1cc(cnc1)c2ccnc(n2)Nc3cc(cnc3C)NC(=O)c4ccc(c(c4)C(F)(F)F)C[NH+]5CCN(CC5)C

Canonical_SMILES CN1CC[NH+](CC1)Cc1ccc(cc1C(F)(F)F)C(=O)Nc1cnc(c(c1)Nc1nccc(n1)c1cccnc1)C

InChI 1/C29H29F3N8O/c1-19-26(38-28-34-9-7-25(37-28)21-4-3-8-33-16-21)15-23(17-35-19)36-27(41)20-5-6-22(24(14-20)29(30,31)32)18-40-12-10-39(2)11-13-40/h3-9,14-17H,10-13,18H2,1-2H3,(H,36,41)(H,34,37,38)/p+1/fC29H30F3N8O/h36,38,40H/q+1

InChI_3D 1S/C29H29F3N8O/c1-19-26(38-28-34-9-7-25(37-28)21-4-3-8-33-16-21)15-23(17-35-19)36-27(41)20-5-6-22(24(14-20)29(30,31)32)18-40-12-10-39(2)11-13-40/h3-9,14-17H,10-13,18H2,1-2H3,(H,36,41)(H,34,37,38)/p+1

AuxInfo 1/1/N:26,27,1,2,3,4,5,8,9,22,23,24,25,6,7,10,11,28,19,13,12,14,16,15,18,17,21,20,29,39,40,41,30,32,31,37,33,36,34,35,38/E:(10,11)(12,13)(30,31,32)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;d5;;;s2d10;s3d6;s4;s6d14;d7s11;s7;s5s12;d17;;s13;;;s22;s23;s19;;s14;s15;d8s10;d11s19;s9d20;d18s20;s22s23s27;s24s25s28;s17s20;s16s21;d21;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s36;s37;s35;/rC:-.8675,.4975,0;;1.7134,5.9873,0;.8473,6.4874,0;1.7286,-1.0037,0;.8501,4.4822,0;3.4657,1.9948,0;-.8675,1.5027,0;2.5983,-1.5076,0;.8675,1.5027,0;4.329,3.5,0;.8675,.4975,0;1.7192,4.9873,0;-.0217,5.9822,0;-.0248,4.9771,0;3.4599,2.9949,0;4.3317,1.4948,0;1.7328,-.0038,0;5.2008,1.9999,0;3.4679,-.0064,0;2.5874,4.4911,0;-2.7516,9.4499,0;-4.3829,8.8598,0;-2.4097,8.5047,0;-4.041,7.9146,0;6.0668,1.4999,0;-4.0766,10.5631,0;-1.5372,6.8573,0;-.8893,4.4746,0;0,2.0104,0;5.2038,3.0051,0;3.4722,-1.0114,0;2.5982,.4974,0;-3.7365,9.6228,0;-3.0527,7.7324,0;4.3332,.4948,0;2.5917,3.4911,0;3.4512,4.9948,0;-1.3918,5.3392,0;-.3868,3.61,0;-1.7539,3.9721,0;-1.3001,.2469,0;0,-.5,0;2.1457,6.2386,0;.8466,6.9874,0;1.2949,-1.2525,0;.853,3.9822,0;3.0334,1.7436,0;-1.3012,1.7514,0;2.5961,-2.0075,0;1.3012,1.7514,0;4.3261,4,0;-2.7515,9.9499,0;-2.2591,9.5362,0;-4.8166,8.611,0;-4.7028,9.244,0;-1.9766,8.7547,0;-2.0876,8.1223,0;-4.0439,7.4146,0;-4.5338,7.8297,0;6.3168,1.9329,0;5.8168,1.0669,0;6.4998,1.2499,0;-4.5468,10.393,0;-3.6065,10.7332,0;-4.2467,11.0333,0;-1.7872,6.4243,0;-1.2872,7.2903,0;4.7666,.2454,0;2.1598,3.2392,0;-3.2256,7.2633,0;

Duplicates DB11904_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11904_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11904_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11904_p7.sdf

Formula	C₂₉H₃₀F₃N₈O
MW	563.61
InChIKey	BJCJYEYYYGBROF-ZFMMSXBINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
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	2.25
logP	5.2401
PSA	100.37
MR	158.256
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.07415
PM7_Total_Energy_ev	-7141.05652
PM7_Electronic_Energy_ev	-67331.72973
PM7_Dipole_Debye	23.57554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.362
PM7_LUMO_Energy_ev	-4.625
PM7_COSMO_Area_square_ang	539.68
PM7_COSMO_Volue_cubic_ang	651.93
PM7_Electron_Affinity_ev	4.625
PM7_Ionization_Energy_ev	10.362
PM7_Energy_Gap_ev	5.737
PM7_Global_Hardness_ev	2.8685
PM7_Global_Softness_ev	0.3486142583231654
PM7_Chemical_Potential_ev	-7.4935
PM7_Electronigativity_ev	7.4935
PM7_Back_Donation_Energy_ev	-0.717125
PM7_Electrophilicity_ev	9.78778843472198
OPENEYE_Name	4-[(4-methylpiperazin-1-ium-1-yl)methyl]-~{N}-[6-methyl-5-[[4-(3-pyridyl)pyrimidin-2-yl]amino]-3-pyridyl]-3-(trifluoromethyl)benzamide
SMILES	c1cc(cnc1)c2ccnc(n2)Nc3cc(cnc3C)NC(=O)c4ccc(c(c4)C(F)(F)F)C[NH+]5CCN(CC5)C
Canonical_SMILES	CN1CC[NH+](CC1)Cc1ccc(cc1C(F)(F)F)C(=O)Nc1cnc(c(c1)Nc1nccc(n1)c1cccnc1)C
InChI	1/C29H29F3N8O/c1-19-26(38-28-34-9-7-25(37-28)21-4-3-8-33-16-21)15-23(17-35-19)36-27(41)20-5-6-22(24(14-20)29(30,31)32)18-40-12-10-39(2)11-13-40/h3-9,14-17H,10-13,18H2,1-2H3,(H,36,41)(H,34,37,38)/p+1/fC29H30F3N8O/h36,38,40H/q+1
InChI_3D	1S/C29H29F3N8O/c1-19-26(38-28-34-9-7-25(37-28)21-4-3-8-33-16-21)15-23(17-35-19)36-27(41)20-5-6-22(24(14-20)29(30,31)32)18-40-12-10-39(2)11-13-40/h3-9,14-17H,10-13,18H2,1-2H3,(H,36,41)(H,34,37,38)/p+1
AuxInfo	1/1/N:26,27,1,2,3,4,5,8,9,22,23,24,25,6,7,10,11,28,19,13,12,14,16,15,18,17,21,20,29,39,40,41,30,32,31,37,33,36,34,35,38/E:(10,11)(12,13)(30,31,32)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s1;d5;;;s2d10;s3d6;s4;s6d14;d7s11;s7;s5s12;d17;;s13;;;s22;s23;s19;;s14;s15;d8s10;d11s19;s9d20;d18s20;s22s23s27;s24s25s28;s17s20;s16s21;d21;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s36;s37;s35;/rC:-.8675,.4975,0;;1.7134,5.9873,0;.8473,6.4874,0;1.7286,-1.0037,0;.8501,4.4822,0;3.4657,1.9948,0;-.8675,1.5027,0;2.5983,-1.5076,0;.8675,1.5027,0;4.329,3.5,0;.8675,.4975,0;1.7192,4.9873,0;-.0217,5.9822,0;-.0248,4.9771,0;3.4599,2.9949,0;4.3317,1.4948,0;1.7328,-.0038,0;5.2008,1.9999,0;3.4679,-.0064,0;2.5874,4.4911,0;-2.7516,9.4499,0;-4.3829,8.8598,0;-2.4097,8.5047,0;-4.041,7.9146,0;6.0668,1.4999,0;-4.0766,10.5631,0;-1.5372,6.8573,0;-.8893,4.4746,0;0,2.0104,0;5.2038,3.0051,0;3.4722,-1.0114,0;2.5982,.4974,0;-3.7365,9.6228,0;-3.0527,7.7324,0;4.3332,.4948,0;2.5917,3.4911,0;3.4512,4.9948,0;-1.3918,5.3392,0;-.3868,3.61,0;-1.7539,3.9721,0;-1.3001,.2469,0;0,-.5,0;2.1457,6.2386,0;.8466,6.9874,0;1.2949,-1.2525,0;.853,3.9822,0;3.0334,1.7436,0;-1.3012,1.7514,0;2.5961,-2.0075,0;1.3012,1.7514,0;4.3261,4,0;-2.7515,9.9499,0;-2.2591,9.5362,0;-4.8166,8.611,0;-4.7028,9.244,0;-1.9766,8.7547,0;-2.0876,8.1223,0;-4.0439,7.4146,0;-4.5338,7.8297,0;6.3168,1.9329,0;5.8168,1.0669,0;6.4998,1.2499,0;-4.5468,10.393,0;-3.6065,10.7332,0;-4.2467,11.0333,0;-1.7872,6.4243,0;-1.2872,7.2903,0;4.7666,.2454,0;2.1598,3.2392,0;-3.2256,7.2633,0;
Duplicates	DB11904_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11904_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11904_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11904_p7.sdf