CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15569 (12515)

Formula C₃₀H₃₀F₂N₆O₃

MW 560.61

InChIKey NXQKSXLFSAEQCZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.89

logP 4.4843

PSA 104.45

MR 160.258

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.54315

PM7_Total_Energy_ev -7022.88691

PM7_Electronic_Energy_ev -71002.31254

PM7_Dipole_Debye 7.58723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.175

PM7_LUMO_Energy_ev -1.424

PM7_COSMO_Area_square_ang 510.2

PM7_COSMO_Volue_cubic_ang 655.89

PM7_Electron_Affinity_ev 1.424

PM7_Ionization_Energy_ev 9.175

PM7_Energy_Gap_ev 7.751

PM7_Global_Hardness_ev 3.8755

PM7_Global_Softness_ev 0.2580312217778351

PM7_Chemical_Potential_ev -5.2995

PM7_Electronigativity_ev 5.2995

PM7_Back_Donation_Energy_ev -0.968875

PM7_Electrophilicity_ev 3.6233647593858858

OPENEYE_Name 6-fluoro-7-(2-fluoro-6-hydroxy-phenyl)-1-(2-isopropyl-4-methyl-3-pyridyl)-4-[(1~{R},2~{S})-2-methyl-4-prop-2-enoyl-piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

SMILES c1cc(c(c(c1)F)c2c(cc3c(n2)n(c(=O)nc3N4CCN(CC4C)C(=O)C=C)c5c(ccnc5C(C)C)C)F)O

Canonical_SMILES C=CC(=O)N1CCN([C@H](C1)C)c1nc(=O)n(c2c1cc(F)c(n2)c1c(O)cccc1F)c1c(C)ccnc1C(C)C

InChI 1/C30H30F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3

InChI_3D 1S/C30H30F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3/t18-/m0/s1

AuxInfo 1/0/N:19,28,29,26,27,20,1,3,2,4,6,23,22,5,24,30,9,25,8,12,13,11,21,7,15,14,10,17,16,18,40,41,31,32,33,36,35,34,39,38,37/E:(2,3)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;;d5;s4;d9;s2d7;d3s7;s5;s7d13;s10;s8;s8;;;d19;s20;;s22;;s24;s9;s25;;;s15s28s29;s6d15;s14d16;d17s18;s10s16s18;s17s22s25;s21s23s24;d18;d21;s11;s12;s13;s1;s2;s3;s4;s5;s6;s19;s19;s20;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s39;/rC:-3.2619,1.8604,0;-3.2532,.8604,0;-2.3943,2.3681,0;3.4622,3.7603,0;.8679,-1.5035,0;2.591,4.2618,0;-1.5181,.8706,0;1.7371,-1.0057,0;3.4605,2.7603,0;2.5965,2.2567,0;-2.3856,.3629,0;-1.518,1.8758,0;0,-1.0057,0;;1.7254,2.7582,0;1.7358,0,0;2.6038,-1.5046,0;3.4735,.0022,0;1.737,-7.7647,0;1.7372,-6.7647,0;2.6032,-6.2648,0;3.4709,-3.7622,0;3.4708,-4.7673,0;1.736,-4.7671,0;1.7361,-3.762,0;4.3271,2.2613,0;.0133,-4.069,0;.3578,3.1186,0;1.3651,1.3907,0;.8614,2.2546,0;1.7182,3.7633,0;.8679,.5078,0;3.4748,-1.0035,0;2.6012,.5067,0;2.6036,-3.2546,0;2.6034,-5.2648,0;4.3394,.5024,0;3.4692,-6.7649,0;-2.3813,-.6371,0;-.6549,2.3808,0;-.8653,-1.5069,0;-3.6967,2.1072,0;-3.6847,.6079,0;-2.3987,2.8681,0;3.8953,4.0102,0;.8677,-2.0035,0;2.5919,4.7618,0;1.304,-8.0146,0;2.17,-8.0147,0;1.3042,-6.5146,0;3.9632,-3.85,0;3.6438,-3.293,0;3.6409,-5.2375,0;3.9633,-4.681,0;1.2435,-4.6807,0;1.5658,-5.2372,0;1.5634,-3.2928,0;4.5766,2.6947,0;4.0777,1.828,0;4.7605,2.0119,0;-.0744,-3.5768,0;.101,-4.5612,0;-.479,-4.1567,0;.7898,3.3704,0;-.0741,2.8667,0;.106,3.5505,0;1.797,1.6425,0;.9331,1.1389,0;1.6169,.9587,0;.4295,2.0028,0;-2.8132,-.889,0;

Duplicates DB15569

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15569.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15569.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15569.sdf

Formula	C₃₀H₃₀F₂N₆O₃
MW	560.61
InChIKey	NXQKSXLFSAEQCZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.89
logP	4.4843
PSA	104.45
MR	160.258
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.54315
PM7_Total_Energy_ev	-7022.88691
PM7_Electronic_Energy_ev	-71002.31254
PM7_Dipole_Debye	7.58723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.175
PM7_LUMO_Energy_ev	-1.424
PM7_COSMO_Area_square_ang	510.2
PM7_COSMO_Volue_cubic_ang	655.89
PM7_Electron_Affinity_ev	1.424
PM7_Ionization_Energy_ev	9.175
PM7_Energy_Gap_ev	7.751
PM7_Global_Hardness_ev	3.8755
PM7_Global_Softness_ev	0.2580312217778351
PM7_Chemical_Potential_ev	-5.2995
PM7_Electronigativity_ev	5.2995
PM7_Back_Donation_Energy_ev	-0.968875
PM7_Electrophilicity_ev	3.6233647593858858
OPENEYE_Name	6-fluoro-7-(2-fluoro-6-hydroxy-phenyl)-1-(2-isopropyl-4-methyl-3-pyridyl)-4-[(1~{R},2~{S})-2-methyl-4-prop-2-enoyl-piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
SMILES	c1cc(c(c(c1)F)c2c(cc3c(n2)n(c(=O)nc3N4CCN(CC4C)C(=O)C=C)c5c(ccnc5C(C)C)C)F)O
Canonical_SMILES	C=CC(=O)N1CCN([C@H](C1)C)c1nc(=O)n(c2c1cc(F)c(n2)c1c(O)cccc1F)c1c(C)ccnc1C(C)C
InChI	1/C30H30F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3
InChI_3D	1S/C30H30F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3/t18-/m0/s1
AuxInfo	1/0/N:19,28,29,26,27,20,1,3,2,4,6,23,22,5,24,30,9,25,8,12,13,11,21,7,15,14,10,17,16,18,40,41,31,32,33,36,35,34,39,38,37/E:(2,3)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;;d5;s4;d9;s2d7;d3s7;s5;s7d13;s10;s8;s8;;;d19;s20;;s22;;s24;s9;s25;;;s15s28s29;s6d15;s14d16;d17s18;s10s16s18;s17s22s25;s21s23s24;d18;d21;s11;s12;s13;s1;s2;s3;s4;s5;s6;s19;s19;s20;s22;s22;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s39;/rC:-3.2619,1.8604,0;-3.2532,.8604,0;-2.3943,2.3681,0;3.4622,3.7603,0;.8679,-1.5035,0;2.591,4.2618,0;-1.5181,.8706,0;1.7371,-1.0057,0;3.4605,2.7603,0;2.5965,2.2567,0;-2.3856,.3629,0;-1.518,1.8758,0;0,-1.0057,0;;1.7254,2.7582,0;1.7358,0,0;2.6038,-1.5046,0;3.4735,.0022,0;1.737,-7.7647,0;1.7372,-6.7647,0;2.6032,-6.2648,0;3.4709,-3.7622,0;3.4708,-4.7673,0;1.736,-4.7671,0;1.7361,-3.762,0;4.3271,2.2613,0;.0133,-4.069,0;.3578,3.1186,0;1.3651,1.3907,0;.8614,2.2546,0;1.7182,3.7633,0;.8679,.5078,0;3.4748,-1.0035,0;2.6012,.5067,0;2.6036,-3.2546,0;2.6034,-5.2648,0;4.3394,.5024,0;3.4692,-6.7649,0;-2.3813,-.6371,0;-.6549,2.3808,0;-.8653,-1.5069,0;-3.6967,2.1072,0;-3.6847,.6079,0;-2.3987,2.8681,0;3.8953,4.0102,0;.8677,-2.0035,0;2.5919,4.7618,0;1.304,-8.0146,0;2.17,-8.0147,0;1.3042,-6.5146,0;3.9632,-3.85,0;3.6438,-3.293,0;3.6409,-5.2375,0;3.9633,-4.681,0;1.2435,-4.6807,0;1.5658,-5.2372,0;1.5634,-3.2928,0;4.5766,2.6947,0;4.0777,1.828,0;4.7605,2.0119,0;-.0744,-3.5768,0;.101,-4.5612,0;-.479,-4.1567,0;.7898,3.3704,0;-.0741,2.8667,0;.106,3.5505,0;1.797,1.6425,0;.9331,1.1389,0;1.6169,.9587,0;.4295,2.0028,0;-2.8132,-.889,0;
Duplicates	DB15569
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15569.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15569.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15569.sdf