CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14989 (12169)

Formula C₃₁H₂₄F₃N₅O₃

MW 571.56

InChIKey IUVCFHHAEHNCFT-FEQZQYQFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.27

logP 7.2439

PSA 109.06

MR 153.177

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.31486

PM7_Total_Energy_ev -7343.10152

PM7_Electronic_Energy_ev -68590.74348

PM7_Dipole_Debye 7.22686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.045

PM7_LUMO_Energy_ev -1.067

PM7_COSMO_Area_square_ang 527.31

PM7_COSMO_Volue_cubic_ang 642.27

PM7_Electron_Affinity_ev 1.067

PM7_Ionization_Energy_ev 9.045

PM7_Energy_Gap_ev 7.978

PM7_Global_Hardness_ev 3.989

PM7_Global_Softness_ev 0.25068939583855604

PM7_Chemical_Potential_ev -5.056

PM7_Electronigativity_ev 5.056

PM7_Back_Donation_Energy_ev -0.99725

PM7_Electrophilicity_ev 3.2042035597894207

OPENEYE_Name 2-[(1~{S})-1-[4-amino-3-(3-fluoro-4-isopropoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one

SMILES c1cc(cc(c1)F)c2c(=O)c3cc(ccc3oc2C(C)n4c5c(c(n4)c6ccc(c(c6)F)OC(C)C)c(ncn5)N)F

Canonical_SMILES CC(Oc1ccc(cc1F)c1nn(c2c1c(N)ncn2)[C@H](c1oc2ccc(cc2c(=O)c1c1cccc(c1)F)F)C)C

InChI 1/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)/f/h35H2

InChI_3D 1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)/t16-/m0/s1

AuxInfo 1/1/N:28,29,27,1,3,6,2,7,5,4,9,8,10,11,31,30,14,13,18,19,15,20,16,17,24,12,21,25,26,23,22,40,41,42,36,33,32,34,35,37,39,38/E:(1,2)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s1;d4;;;;;;s2d8;s3d9;s10;s4d15;s5;d6s9;s7d10;s8d17;s12s13;d12;s12;s14;s15s24;d24;;;;s26s27;s28s29;d11s22;s11d23;d21;s22s30s34;s23;d25;s16s26;s17s31;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s31;s36;s36;/rC:4.9594,-.9393,0;1.6986,2.2116,0;4.2932,-1.6851,0;1.4076,-6.1771,0;2.0035,3.164,0;5.9428,-1.1473,0;1.7263,-7.131,0;3.3496,1.6778,0;5.5839,-2.8447,0;3.3762,-6.5908,0;-.868,-1.5137,0;.868,-.5079,0;2.3666,1.4674,0;4.6004,-2.6368,0;3.0687,-5.6392,0;2.0836,-5.4308,0;2.9864,3.3744,0;6.2601,-2.101,0;2.7105,-7.3379,0;3.6645,2.6324,0;1.8258,-.1969,0;.868,-1.515,0;;3.4289,-3.9368,0;3.7382,-4.8944,0;2.4437,-3.7284,0;1.1837,-3.0863,0;3.5878,6.4537,0;2.1752,6.5215,0;2.1348,-2.7774,0;2.8476,5.7813,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;0,1,0;4.7163,-5.1028,0;1.7677,-4.4776,0;3.5199,5.0411,0;7.2384,-2.3079,0;3.023,-8.2878,0;4.6423,2.8417,0;4.8036,-.4642,0;1.2097,2.1069,0;3.804,-1.5817,0;.9182,-6.0744,0;1.6679,3.5346,0;6.2759,-.7743,0;1.3937,-7.5044,0;3.6836,1.3057,0;5.7375,-3.3205,0;3.8654,-6.6939,0;-1.3007,-1.7643,0;1.3382,-3.5619,0;.7082,-3.2408,0;1.0292,-2.6108,0;3.924,6.0836,0;3.2516,6.8238,0;3.9579,6.7899,0;1.8051,6.1853,0;1.839,6.8916,0;2.5453,6.8577,0;2.6103,-2.6229,0;2.4775,5.4451,0;-.433,1.25,0;.433,1.25,0;

Duplicates DB14989

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14989.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14989.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14989.sdf

Formula	C₃₁H₂₄F₃N₅O₃
MW	571.56
InChIKey	IUVCFHHAEHNCFT-FEQZQYQFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.27
logP	7.2439
PSA	109.06
MR	153.177
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.31486
PM7_Total_Energy_ev	-7343.10152
PM7_Electronic_Energy_ev	-68590.74348
PM7_Dipole_Debye	7.22686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.045
PM7_LUMO_Energy_ev	-1.067
PM7_COSMO_Area_square_ang	527.31
PM7_COSMO_Volue_cubic_ang	642.27
PM7_Electron_Affinity_ev	1.067
PM7_Ionization_Energy_ev	9.045
PM7_Energy_Gap_ev	7.978
PM7_Global_Hardness_ev	3.989
PM7_Global_Softness_ev	0.25068939583855604
PM7_Chemical_Potential_ev	-5.056
PM7_Electronigativity_ev	5.056
PM7_Back_Donation_Energy_ev	-0.99725
PM7_Electrophilicity_ev	3.2042035597894207
OPENEYE_Name	2-[(1~{S})-1-[4-amino-3-(3-fluoro-4-isopropoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one
SMILES	c1cc(cc(c1)F)c2c(=O)c3cc(ccc3oc2C(C)n4c5c(c(n4)c6ccc(c(c6)F)OC(C)C)c(ncn5)N)F
Canonical_SMILES	CC(Oc1ccc(cc1F)c1nn(c2c1c(N)ncn2)[C@H](c1oc2ccc(cc2c(=O)c1c1cccc(c1)F)F)C)C
InChI	1/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)/f/h35H2
InChI_3D	1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)/t16-/m0/s1
AuxInfo	1/1/N:28,29,27,1,3,6,2,7,5,4,9,8,10,11,31,30,14,13,18,19,15,20,16,17,24,12,21,25,26,23,22,40,41,42,36,33,32,34,35,37,39,38/E:(1,2)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;d2;s1;d4;;;;;;s2d8;s3d9;s10;s4d15;s5;d6s9;s7d10;s8d17;s12s13;d12;s12;s14;s15s24;d24;;;;s26s27;s28s29;d11s22;s11d23;d21;s22s30s34;s23;d25;s16s26;s17s31;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s31;s36;s36;/rC:4.9594,-.9393,0;1.6986,2.2116,0;4.2932,-1.6851,0;1.4076,-6.1771,0;2.0035,3.164,0;5.9428,-1.1473,0;1.7263,-7.131,0;3.3496,1.6778,0;5.5839,-2.8447,0;3.3762,-6.5908,0;-.868,-1.5137,0;.868,-.5079,0;2.3666,1.4674,0;4.6004,-2.6368,0;3.0687,-5.6392,0;2.0836,-5.4308,0;2.9864,3.3744,0;6.2601,-2.101,0;2.7105,-7.3379,0;3.6645,2.6324,0;1.8258,-.1969,0;.868,-1.515,0;;3.4289,-3.9368,0;3.7382,-4.8944,0;2.4437,-3.7284,0;1.1837,-3.0863,0;3.5878,6.4537,0;2.1752,6.5215,0;2.1348,-2.7774,0;2.8476,5.7813,0;0,-2.0116,0;-.868,-.5079,0;2.4178,-1.0115,0;1.8258,-1.8263,0;0,1,0;4.7163,-5.1028,0;1.7677,-4.4776,0;3.5199,5.0411,0;7.2384,-2.3079,0;3.023,-8.2878,0;4.6423,2.8417,0;4.8036,-.4642,0;1.2097,2.1069,0;3.804,-1.5817,0;.9182,-6.0744,0;1.6679,3.5346,0;6.2759,-.7743,0;1.3937,-7.5044,0;3.6836,1.3057,0;5.7375,-3.3205,0;3.8654,-6.6939,0;-1.3007,-1.7643,0;1.3382,-3.5619,0;.7082,-3.2408,0;1.0292,-2.6108,0;3.924,6.0836,0;3.2516,6.8238,0;3.9579,6.7899,0;1.8051,6.1853,0;1.839,6.8916,0;2.5453,6.8577,0;2.6103,-2.6229,0;2.4775,5.4451,0;-.433,1.25,0;.433,1.25,0;
Duplicates	DB14989
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14989.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14989.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14989.sdf