CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16185_p7 (12895)

Formula C₂₉H₂₈F₃N₆O

MW 533.58

InChIKey TZKBVRDEOITLRB-DICMYPQNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.15

logP 4.8476

PSA 78.35

MR 151.965

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.04276

PM7_Total_Energy_ev -6740.50593

PM7_Electronic_Energy_ev -57071.56221

PM7_Dipole_Debye 27.59821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.635

PM7_LUMO_Energy_ev -4.116

PM7_COSMO_Area_square_ang 535.5

PM7_COSMO_Volue_cubic_ang 616.22

PM7_Electron_Affinity_ev 4.116

PM7_Ionization_Energy_ev 10.635

PM7_Energy_Gap_ev 6.519

PM7_Global_Hardness_ev 3.2595

PM7_Global_Softness_ev 0.3067955207853965

PM7_Chemical_Potential_ev -7.3755

PM7_Electronigativity_ev 7.3755

PM7_Back_Donation_Energy_ev -0.814875

PM7_Electrophilicity_ev 8.34453140819144

OPENEYE_Name 4-methyl-~{N}-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1~{H}-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide

SMILES C(#Cc1cc(ccc1C)C(=O)Nc2ccc(c(c2)C(F)(F)F)C[NH+]3CCN(CC3)C)c4cc5cn[nH]c5nc4

Canonical_SMILES CN1CC[NH+](CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)C#Cc1cnc2c(c1)cn[nH]2)C

InChI 1/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36)/p+1/fC29H28F3N6O/h35-36,38H/q+1

InChI_3D 1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36)/p+1

AuxInfo 1/1/N:26,27,4,1,3,2,5,6,22,23,24,25,7,8,9,10,11,28,16,12,13,15,17,14,19,18,20,21,29,37,38,39,30,31,35,32,33,34,36/E:(9,10)(11,12)(30,31,32)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;;;;;s1d7s10;s2s8;s7s11;s3d8;s4d13;s5;s9d17;s6d9;d14;s15;;;s22;s23;s16;;s17;s18;d10s20;d11;s20s31;s22s23s27;s24s25s28;s19s21;d21;s29;s29;s29;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;s32;s35;s34;/rC:-.8675,1.5033,0;-1.735,2.0008,0;-4.3374,3.5035,0;-4.3374,2.4983,0;-3.4712,8.0139,0;-3.4712,7.0087,0;.868,1.5137,0;-2.6024,3.5034,0;-1.7362,7.0086,0;;2.6938,1.3168,0;0,1.0058,0;-2.6024,2.4982,0;1.736,1.0058,0;-3.4699,4.001,0;-3.47,1.9906,0;-2.6037,8.5113,0;-1.7362,8.0138,0;-2.6037,6.5009,0;1.736,-.0013,0;-3.4698,5.001,0;-4.2414,12.6094,0;-2.9146,13.727,0;-3.5939,11.8407,0;-2.2671,12.9583,0;-3.47,.9906,0;-4.5428,14.3136,0;-2.6036,10.2613,0;-.8709,8.515,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;-3.8986,13.5488,0;-2.6035,12.0113,0;-2.6038,5.5009,0;-4.3358,5.501,0;-.3696,7.6497,0;-1.3721,9.3803,0;-.0055,9.0162,0;-4.77,3.7541,0;-4.7712,2.2496,0;-3.9038,8.2645,0;-3.905,6.76,0;.868,2.0137,0;-2.1697,3.754,0;-1.3025,6.7599,0;-.4327,-.2506,0;2.8483,1.7923,0;-4.6744,12.8594,0;-4.5624,12.2261,0;-2.4823,13.9782,0;-3.0873,14.1962,0;-4.0269,11.5907,0;-3.4238,11.3705,0;-1.8326,12.7108,0;-1.9471,13.3425,0;-3.97,.9906,0;-2.97,.9905,0;-3.47,.4906,0;-4.1604,14.6357,0;-4.9252,13.9915,0;-4.8649,14.696,0;-2.1036,10.2613,0;-3.1036,10.2614,0;2.8483,-.7881,0;-2.1708,5.2509,0;-2.1108,11.9264,0;

Duplicates DB16185_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16185_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16185_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16185_p7.sdf

Formula	C₂₉H₂₈F₃N₆O
MW	533.58
InChIKey	TZKBVRDEOITLRB-DICMYPQNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.15
logP	4.8476
PSA	78.35
MR	151.965
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.04276
PM7_Total_Energy_ev	-6740.50593
PM7_Electronic_Energy_ev	-57071.56221
PM7_Dipole_Debye	27.59821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.635
PM7_LUMO_Energy_ev	-4.116
PM7_COSMO_Area_square_ang	535.5
PM7_COSMO_Volue_cubic_ang	616.22
PM7_Electron_Affinity_ev	4.116
PM7_Ionization_Energy_ev	10.635
PM7_Energy_Gap_ev	6.519
PM7_Global_Hardness_ev	3.2595
PM7_Global_Softness_ev	0.3067955207853965
PM7_Chemical_Potential_ev	-7.3755
PM7_Electronigativity_ev	7.3755
PM7_Back_Donation_Energy_ev	-0.814875
PM7_Electrophilicity_ev	8.34453140819144
OPENEYE_Name	4-methyl-~{N}-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1~{H}-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide
SMILES	C(#Cc1cc(ccc1C)C(=O)Nc2ccc(c(c2)C(F)(F)F)C[NH+]3CCN(CC3)C)c4cc5cn[nH]c5nc4
Canonical_SMILES	CN1CC[NH+](CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)C#Cc1cnc2c(c1)cn[nH]2)C
InChI	1/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36)/p+1/fC29H28F3N6O/h35-36,38H/q+1
InChI_3D	1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36)/p+1
AuxInfo	1/1/N:26,27,4,1,3,2,5,6,22,23,24,25,7,8,9,10,11,28,16,12,13,15,17,14,19,18,20,21,29,37,38,39,30,31,35,32,33,34,36/E:(9,10)(11,12)(30,31,32)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;d5;;;;;;s1d7s10;s2s8;s7s11;s3d8;s4d13;s5;s9d17;s6d9;d14;s15;;;s22;s23;s16;;s17;s18;d10s20;d11;s20s31;s22s23s27;s24s25s28;s19s21;d21;s29;s29;s29;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;s32;s35;s34;/rC:-.8675,1.5033,0;-1.735,2.0008,0;-4.3374,3.5035,0;-4.3374,2.4983,0;-3.4712,8.0139,0;-3.4712,7.0087,0;.868,1.5137,0;-2.6024,3.5034,0;-1.7362,7.0086,0;;2.6938,1.3168,0;0,1.0058,0;-2.6024,2.4982,0;1.736,1.0058,0;-3.4699,4.001,0;-3.47,1.9906,0;-2.6037,8.5113,0;-1.7362,8.0138,0;-2.6037,6.5009,0;1.736,-.0013,0;-3.4698,5.001,0;-4.2414,12.6094,0;-2.9146,13.727,0;-3.5939,11.8407,0;-2.2671,12.9583,0;-3.47,.9906,0;-4.5428,14.3136,0;-2.6036,10.2613,0;-.8709,8.515,0;.868,-.4979,0;3.2858,.5022,0;2.6938,-.3126,0;-3.8986,13.5488,0;-2.6035,12.0113,0;-2.6038,5.5009,0;-4.3358,5.501,0;-.3696,7.6497,0;-1.3721,9.3803,0;-.0055,9.0162,0;-4.77,3.7541,0;-4.7712,2.2496,0;-3.9038,8.2645,0;-3.905,6.76,0;.868,2.0137,0;-2.1697,3.754,0;-1.3025,6.7599,0;-.4327,-.2506,0;2.8483,1.7923,0;-4.6744,12.8594,0;-4.5624,12.2261,0;-2.4823,13.9782,0;-3.0873,14.1962,0;-4.0269,11.5907,0;-3.4238,11.3705,0;-1.8326,12.7108,0;-1.9471,13.3425,0;-3.97,.9906,0;-2.97,.9905,0;-3.47,.4906,0;-4.1604,14.6357,0;-4.9252,13.9915,0;-4.8649,14.696,0;-2.1036,10.2613,0;-3.1036,10.2614,0;2.8483,-.7881,0;-2.1708,5.2509,0;-2.1108,11.9264,0;
Duplicates	DB16185_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16185_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16185_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16185_p7.sdf