CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15110_p7 (12246)

Formula C₂₄H₂₈F₃N₈O₃

MW 533.54

InChIKey QHLVBNKYJGBCQJ-LTBAVUHANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.38

logP 2.9143

PSA 135.86

MR 139.846

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.22101

PM7_Total_Energy_ev -7090.62025

PM7_Electronic_Energy_ev -62931.52184

PM7_Dipole_Debye 35.82559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.77

PM7_LUMO_Energy_ev -4.152

PM7_COSMO_Area_square_ang 502.29

PM7_COSMO_Volue_cubic_ang 589.07

PM7_Electron_Affinity_ev 4.152

PM7_Ionization_Energy_ev 10.77

PM7_Energy_Gap_ev 6.618

PM7_Global_Hardness_ev 3.309

PM7_Global_Softness_ev 0.3022061045633122

PM7_Chemical_Potential_ev -7.461

PM7_Electronigativity_ev 7.461

PM7_Back_Donation_Energy_ev -0.82725

PM7_Electrophilicity_ev 8.411381233000906

OPENEYE_Name 1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-4-ium-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

SMILES c1cc(c(cc1N2CC[NH+](CC2)C)Nc3ncc4c(n3)-c5c(c(nn5CCO)C(=O)N)CC4)OC(F)(F)F

Canonical_SMILES OCCn1nc(c2c1c1nc(ncc1CC2)Nc1cc(ccc1OC(F)(F)F)N1CC[NH+](CC1)C)C(=O)N

InChI 1/C24H27F3N8O3/c1-33-6-8-34(9-7-33)15-3-5-18(38-24(25,26)27)17(12-15)30-23-29-13-14-2-4-16-20(22(28)37)32-35(10-11-36)21(16)19(14)31-23/h3,5,12-13,36H,2,4,6-11H2,1H3,(H2,28,37)(H,29,30,31)/p+1/fC24H28F3N8O3/h30,33H,28H2/q+1

InChI_3D 1S/C24H27F3N8O3/c1-33-6-8-34(9-7-33)15-3-5-18(38-24(25,26)27)17(12-15)30-23-29-13-14-2-4-16-20(22(28)37)32-35(10-11-36)21(16)19(14)31-23/h3,5,12-13,36H,2,4,6-11H2,1H3,(H2,28,37)(H,29,30,31)/p+1

AuxInfo 1/1/N:21,15,1,16,2,19,20,17,18,22,23,3,4,5,7,6,8,9,10,12,11,14,13,24,36,37,38,31,25,32,26,27,30,29,28,34,33,35/E:(6,7)(8,9)(25,26,27)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s1d3;s3;s2d8;s5;d6s10;s6;;s12;s5;s6s15;;;s17;s18;;;s22;;s4d13;d10s13;d12;s11s22s27;s7s17s18;s19s20s21;s14;s8s13;d14;s23;s9s24;s24;s24;s24;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s31;s31;s32;s34;s30;/rC:-3.4611,-.0147,0;-3.467,.9905,0;-1.7262,-.0046,0;.8679,-.4978,0;1.7371,0,0;3.4726,1.0054,0;-2.5907,-.5072,0;-1.732,1.0006,0;-2.6025,1.5032,0;1.7358,1.0056,0;2.6012,1.5124,0;4.224,1.6775,0;0,1.0056,0;5.2015,1.4663,0;2.6038,-.4989,0;3.4748,.0022,0;-1.7146,-1.9997,0;-3.4494,-2.0098,0;-1.7087,-3.0047,0;-3.4435,-3.0149,0;-1.4379,-4.8491,0;2.1472,3.2429,0;1.4805,3.9881,0;-3.4817,3.7481,0;;.8679,1.5134,0;3.817,2.5999,0;2.814,2.4976,0;-2.5849,-1.5071,0;-2.5732,-3.5173,0;5.873,2.2073,0;-.8675,1.5031,0;5.5073,.5143,0;.8137,4.7334,0;-2.6127,3.2532,0;-3.9766,2.8792,0;-2.9867,4.617,0;-4.3506,4.243,0;-3.8923,-.2679,0;-3.9022,1.2366,0;-1.2921,-.2527,0;.8677,-.9978,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;3.6457,-.4677,0;-1.5472,-1.5285,0;-1.2216,-2.0831,0;-3.9414,-2.099,0;-3.6223,-1.5406,0;-1.217,-2.9141,0;-1.5332,-3.4729,0;-3.6136,-3.4851,0;-3.9362,-2.93,0;-1.8184,-5.1735,0;-1.0574,-4.5247,0;-1.1135,-5.2296,0;2.5199,3.5763,0;1.7746,2.9095,0;1.1078,3.6548,0;1.8531,4.3215,0;5.7201,2.6833,0;6.3618,2.1017,0;-.8689,2.0031,0;.3243,4.631,0;-2.893,-3.9016,0;

Duplicates DB15110_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15110_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15110_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15110_p7.sdf

Formula	C₂₄H₂₈F₃N₈O₃
MW	533.54
InChIKey	QHLVBNKYJGBCQJ-LTBAVUHANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.38
logP	2.9143
PSA	135.86
MR	139.846
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.22101
PM7_Total_Energy_ev	-7090.62025
PM7_Electronic_Energy_ev	-62931.52184
PM7_Dipole_Debye	35.82559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.77
PM7_LUMO_Energy_ev	-4.152
PM7_COSMO_Area_square_ang	502.29
PM7_COSMO_Volue_cubic_ang	589.07
PM7_Electron_Affinity_ev	4.152
PM7_Ionization_Energy_ev	10.77
PM7_Energy_Gap_ev	6.618
PM7_Global_Hardness_ev	3.309
PM7_Global_Softness_ev	0.3022061045633122
PM7_Chemical_Potential_ev	-7.461
PM7_Electronigativity_ev	7.461
PM7_Back_Donation_Energy_ev	-0.82725
PM7_Electrophilicity_ev	8.411381233000906
OPENEYE_Name	1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-4-ium-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILES	c1cc(c(cc1N2CC[NH+](CC2)C)Nc3ncc4c(n3)-c5c(c(nn5CCO)C(=O)N)CC4)OC(F)(F)F
Canonical_SMILES	OCCn1nc(c2c1c1nc(ncc1CC2)Nc1cc(ccc1OC(F)(F)F)N1CC[NH+](CC1)C)C(=O)N
InChI	1/C24H27F3N8O3/c1-33-6-8-34(9-7-33)15-3-5-18(38-24(25,26)27)17(12-15)30-23-29-13-14-2-4-16-20(22(28)37)32-35(10-11-36)21(16)19(14)31-23/h3,5,12-13,36H,2,4,6-11H2,1H3,(H2,28,37)(H,29,30,31)/p+1/fC24H28F3N8O3/h30,33H,28H2/q+1
InChI_3D	1S/C24H27F3N8O3/c1-33-6-8-34(9-7-33)15-3-5-18(38-24(25,26)27)17(12-15)30-23-29-13-14-2-4-16-20(22(28)37)32-35(10-11-36)21(16)19(14)31-23/h3,5,12-13,36H,2,4,6-11H2,1H3,(H2,28,37)(H,29,30,31)/p+1
AuxInfo	1/1/N:21,15,1,16,2,19,20,17,18,22,23,3,4,5,7,6,8,9,10,12,11,14,13,24,36,37,38,31,25,32,26,27,30,29,28,34,33,35/E:(6,7)(8,9)(25,26,27)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s1d3;s3;s2d8;s5;d6s10;s6;;s12;s5;s6s15;;;s17;s18;;;s22;;s4d13;d10s13;d12;s11s22s27;s7s17s18;s19s20s21;s14;s8s13;d14;s23;s9s24;s24;s24;s24;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s31;s31;s32;s34;s30;/rC:-3.4611,-.0147,0;-3.467,.9905,0;-1.7262,-.0046,0;.8679,-.4978,0;1.7371,0,0;3.4726,1.0054,0;-2.5907,-.5072,0;-1.732,1.0006,0;-2.6025,1.5032,0;1.7358,1.0056,0;2.6012,1.5124,0;4.224,1.6775,0;0,1.0056,0;5.2015,1.4663,0;2.6038,-.4989,0;3.4748,.0022,0;-1.7146,-1.9997,0;-3.4494,-2.0098,0;-1.7087,-3.0047,0;-3.4435,-3.0149,0;-1.4379,-4.8491,0;2.1472,3.2429,0;1.4805,3.9881,0;-3.4817,3.7481,0;;.8679,1.5134,0;3.817,2.5999,0;2.814,2.4976,0;-2.5849,-1.5071,0;-2.5732,-3.5173,0;5.873,2.2073,0;-.8675,1.5031,0;5.5073,.5143,0;.8137,4.7334,0;-2.6127,3.2532,0;-3.9766,2.8792,0;-2.9867,4.617,0;-4.3506,4.243,0;-3.8923,-.2679,0;-3.9022,1.2366,0;-1.2921,-.2527,0;.8677,-.9978,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;3.6457,-.4677,0;-1.5472,-1.5285,0;-1.2216,-2.0831,0;-3.9414,-2.099,0;-3.6223,-1.5406,0;-1.217,-2.9141,0;-1.5332,-3.4729,0;-3.6136,-3.4851,0;-3.9362,-2.93,0;-1.8184,-5.1735,0;-1.0574,-4.5247,0;-1.1135,-5.2296,0;2.5199,3.5763,0;1.7746,2.9095,0;1.1078,3.6548,0;1.8531,4.3215,0;5.7201,2.6833,0;6.3618,2.1017,0;-.8689,2.0031,0;.3243,4.631,0;-2.893,-3.9016,0;
Duplicates	DB15110_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15110_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15110_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15110_p7.sdf