CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15110_p0 (12245)

Formula C₂₄H₂₇F₃N₈O₃

MW 532.53

InChIKey QHLVBNKYJGBCQJ-DUMDQNPKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.38

logP 2.7001

PSA 134.66

MR 138.883

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.55012

PM7_Total_Energy_ev -7083.68807

PM7_Electronic_Energy_ev -62439.37155

PM7_Dipole_Debye 6.00383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.253

PM7_LUMO_Energy_ev -1.033

PM7_COSMO_Area_square_ang 500.93

PM7_COSMO_Volue_cubic_ang 585.15

PM7_Electron_Affinity_ev 1.033

PM7_Ionization_Energy_ev 8.253

PM7_Energy_Gap_ev 7.22

PM7_Global_Hardness_ev 3.61

PM7_Global_Softness_ev 0.2770083102493075

PM7_Chemical_Potential_ev -4.643

PM7_Electronigativity_ev 4.643

PM7_Back_Donation_Energy_ev -0.9025

PM7_Electrophilicity_ev 2.9857962603878114

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

SMILES c1cc(c(cc1N2CCN(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)N1CCN(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)/f/h30H,28H2

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)

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:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-4.1207,.3739,0;-3.2502,-.1288,0;-3.2531,1.8764,0;.8679,-.4978,0;1.7371,0,0;3.4726,1.0054,0;-4.1178,1.3739,0;-2.3826,1.3737,0;-2.3768,.3686,0;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;-4.9809,2.8739,0;-5.8484,1.3716,0;-5.8514,3.3765,0;-6.7188,1.8742,0;-7.5906,3.3792,0;2.1472,3.2429,0;1.4805,3.9881,0;-1.5108,-1.1315,0;;.8679,1.5134,0;3.817,2.5999,0;2.814,2.4976,0;-4.9838,1.8739,0;-6.7246,2.8791,0;5.873,2.2073,0;-1.5181,1.8762,0;5.5073,.5143,0;.8137,4.7334,0;-1.5108,-.1315,0;-2.5108,-1.1314,0;-.5108,-1.1315,0;-1.5109,-2.1315,0;-4.5541,.1245,0;-3.2517,-.6288,0;-3.2538,2.3764,0;.8677,-.9978,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;3.6457,-.4677,0;-4.4887,2.7862,0;-4.8095,3.3436,0;-6.1695,.9883,0;-5.5264,.9891,0;-5.5292,3.7589,0;-6.1712,3.7608,0;-7.2116,1.9592,0;-6.889,1.404,0;-7.3406,3.8122,0;-7.8406,2.9462,0;-8.0236,3.6292,0;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;-1.5195,2.3762,0;.3243,4.631,0;

Duplicates DB15110_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15110_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15110_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15110_p0.sdf

Formula	C₂₄H₂₇F₃N₈O₃
MW	532.53
InChIKey	QHLVBNKYJGBCQJ-DUMDQNPKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.38
logP	2.7001
PSA	134.66
MR	138.883
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.55012
PM7_Total_Energy_ev	-7083.68807
PM7_Electronic_Energy_ev	-62439.37155
PM7_Dipole_Debye	6.00383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.253
PM7_LUMO_Energy_ev	-1.033
PM7_COSMO_Area_square_ang	500.93
PM7_COSMO_Volue_cubic_ang	585.15
PM7_Electron_Affinity_ev	1.033
PM7_Ionization_Energy_ev	8.253
PM7_Energy_Gap_ev	7.22
PM7_Global_Hardness_ev	3.61
PM7_Global_Softness_ev	0.2770083102493075
PM7_Chemical_Potential_ev	-4.643
PM7_Electronigativity_ev	4.643
PM7_Back_Donation_Energy_ev	-0.9025
PM7_Electrophilicity_ev	2.9857962603878114
OPENEYE_Name	1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILES	c1cc(c(cc1N2CCN(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)N1CCN(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)/f/h30H,28H2
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)
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:65nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-4.1207,.3739,0;-3.2502,-.1288,0;-3.2531,1.8764,0;.8679,-.4978,0;1.7371,0,0;3.4726,1.0054,0;-4.1178,1.3739,0;-2.3826,1.3737,0;-2.3768,.3686,0;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;-4.9809,2.8739,0;-5.8484,1.3716,0;-5.8514,3.3765,0;-6.7188,1.8742,0;-7.5906,3.3792,0;2.1472,3.2429,0;1.4805,3.9881,0;-1.5108,-1.1315,0;;.8679,1.5134,0;3.817,2.5999,0;2.814,2.4976,0;-4.9838,1.8739,0;-6.7246,2.8791,0;5.873,2.2073,0;-1.5181,1.8762,0;5.5073,.5143,0;.8137,4.7334,0;-1.5108,-.1315,0;-2.5108,-1.1314,0;-.5108,-1.1315,0;-1.5109,-2.1315,0;-4.5541,.1245,0;-3.2517,-.6288,0;-3.2538,2.3764,0;.8677,-.9978,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;3.6457,-.4677,0;-4.4887,2.7862,0;-4.8095,3.3436,0;-6.1695,.9883,0;-5.5264,.9891,0;-5.5292,3.7589,0;-6.1712,3.7608,0;-7.2116,1.9592,0;-6.889,1.404,0;-7.3406,3.8122,0;-7.8406,2.9462,0;-8.0236,3.6292,0;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;-1.5195,2.3762,0;.3243,4.631,0;
Duplicates	DB15110_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15110_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15110_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15110_p0.sdf