CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16217 (12921)

Formula C₂₁H₂₅F₃N₆O₂

MW 450.47

InChIKey MWKYMZXCGYXLPL-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 2.9604

PSA 83.48

MR 118.847

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.06415

PM7_Total_Energy_ev -6021.824

PM7_Electronic_Energy_ev -48294.48076

PM7_Dipole_Debye 3.73758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.501

PM7_LUMO_Energy_ev -1.002

PM7_COSMO_Area_square_ang 447.57

PM7_COSMO_Volue_cubic_ang 499.73

PM7_Electron_Affinity_ev 1.002

PM7_Ionization_Energy_ev 8.501

PM7_Energy_Gap_ev 7.499

PM7_Global_Hardness_ev 3.7495

PM7_Global_Softness_ev 0.26670222696359513

PM7_Chemical_Potential_ev -4.7515

PM7_Electronigativity_ev 4.7515

PM7_Back_Donation_Energy_ev -0.937375

PM7_Electrophilicity_ev 3.0106350513401785

OPENEYE_Name 1-[(3~{S})-3-[[(6~{S})-6-[6-methoxy-5-(trifluoromethyl)-3-pyridyl]-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-1-one

SMILES c1c(c(ncc1N2Cc3c(ncnc3NC4CCN(C4)C(=O)CC)CC2)OC)C(F)(F)F

Canonical_SMILES CCC(=O)N1CC[C@@H](C1)Nc1ncnc2c1CN(CC2)c1cnc(c(c1)C(F)(F)F)OC

InChI 1/C21H25F3N6O2/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28)/f/h28H

InChI_3D 1S/C21H25F3N6O2/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28)/t13-/m0/s1

AuxInfo 1/1/N:18,19,20,13,12,15,14,1,2,16,11,3,17,6,4,5,7,10,8,9,21,30,31,32,22,23,24,27,25,26,28,29/E:(22,23,24)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1d2;d4;s4;s5;;s4;s7;;s12;s13;;s13s16;;;s10s18;s5;s2d9;d3s7;s3d8;s6s11s14;s10s15s16;s8s17;d10;s9s19;s21;s21;s21;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s27;/rC:5.2076,-1.0049,0;4.3421,-2.5088,0;;1.7371,-1.0057,0;6.0758,-1.5013,0;4.3408,-1.5036,0;1.7358,0,0;.8679,-1.5035,0;6.0771,-2.5065,0;-3.176,-3.9505,0;2.6038,-1.5046,0;2.6012,.5067,0;-1.0546,-2.4626,0;3.4735,.0022,0;-2.0489,-2.5686,0;-1.3917,-4.0491,0;-.6483,-3.378,0;-3.3903,-5.939,0;8.4603,-2.8713,0;-3.2831,-4.9448,0;6.9404,-.9989,0;5.2103,-3.0153,0;.8679,.5078,0;0,-1.0057,0;3.4748,-1.0035,0;-2.2613,-3.5462,0;.8676,-2.5035,0;-3.9834,-3.3606,0;7.5964,-3.375,0;6.438,-.1342,0;7.4428,-1.8635,0;7.805,-.4965,0;5.2069,-.5049,0;3.9087,-2.7581,0;-.4337,.2487,0;2.925,-1.8878,0;2.2825,-1.8877,0;2.2783,.8885,0;2.922,.8902,0;-.579,-2.3082,0;-1.1588,-1.9736,0;3.6445,.472,0;3.966,-.0843,0;-2.0486,-2.0686,0;-2.546,-2.5151,0;-1.6856,-4.4536,0;-1.0199,-4.3835,0;-.3542,-3.7824,0;-2.8932,-5.9926,0;-3.8874,-5.8854,0;-3.4439,-6.4361,0;8.2084,-2.4393,0;8.7121,-3.3032,0;8.8922,-2.6194,0;-2.786,-4.9983,0;-3.7802,-4.8912,0;1.3005,-2.7536,0;

Duplicates DB16217

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16217.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16217.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16217.sdf

Formula	C₂₁H₂₅F₃N₆O₂
MW	450.47
InChIKey	MWKYMZXCGYXLPL-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	2.9604
PSA	83.48
MR	118.847
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.06415
PM7_Total_Energy_ev	-6021.824
PM7_Electronic_Energy_ev	-48294.48076
PM7_Dipole_Debye	3.73758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.501
PM7_LUMO_Energy_ev	-1.002
PM7_COSMO_Area_square_ang	447.57
PM7_COSMO_Volue_cubic_ang	499.73
PM7_Electron_Affinity_ev	1.002
PM7_Ionization_Energy_ev	8.501
PM7_Energy_Gap_ev	7.499
PM7_Global_Hardness_ev	3.7495
PM7_Global_Softness_ev	0.26670222696359513
PM7_Chemical_Potential_ev	-4.7515
PM7_Electronigativity_ev	4.7515
PM7_Back_Donation_Energy_ev	-0.937375
PM7_Electrophilicity_ev	3.0106350513401785
OPENEYE_Name	1-[(3~{S})-3-[[(6~{S})-6-[6-methoxy-5-(trifluoromethyl)-3-pyridyl]-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILES	c1c(c(ncc1N2Cc3c(ncnc3NC4CCN(C4)C(=O)CC)CC2)OC)C(F)(F)F
Canonical_SMILES	CCC(=O)N1CC[C@@H](C1)Nc1ncnc2c1CN(CC2)c1cnc(c(c1)C(F)(F)F)OC
InChI	1/C21H25F3N6O2/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28)/f/h28H
InChI_3D	1S/C21H25F3N6O2/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28)/t13-/m0/s1
AuxInfo	1/1/N:18,19,20,13,12,15,14,1,2,16,11,3,17,6,4,5,7,10,8,9,21,30,31,32,22,23,24,27,25,26,28,29/E:(22,23,24)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1d2;d4;s4;s5;;s4;s7;;s12;s13;;s13s16;;;s10s18;s5;s2d9;d3s7;s3d8;s6s11s14;s10s15s16;s8s17;d10;s9s19;s21;s21;s21;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s27;/rC:5.2076,-1.0049,0;4.3421,-2.5088,0;;1.7371,-1.0057,0;6.0758,-1.5013,0;4.3408,-1.5036,0;1.7358,0,0;.8679,-1.5035,0;6.0771,-2.5065,0;-3.176,-3.9505,0;2.6038,-1.5046,0;2.6012,.5067,0;-1.0546,-2.4626,0;3.4735,.0022,0;-2.0489,-2.5686,0;-1.3917,-4.0491,0;-.6483,-3.378,0;-3.3903,-5.939,0;8.4603,-2.8713,0;-3.2831,-4.9448,0;6.9404,-.9989,0;5.2103,-3.0153,0;.8679,.5078,0;0,-1.0057,0;3.4748,-1.0035,0;-2.2613,-3.5462,0;.8676,-2.5035,0;-3.9834,-3.3606,0;7.5964,-3.375,0;6.438,-.1342,0;7.4428,-1.8635,0;7.805,-.4965,0;5.2069,-.5049,0;3.9087,-2.7581,0;-.4337,.2487,0;2.925,-1.8878,0;2.2825,-1.8877,0;2.2783,.8885,0;2.922,.8902,0;-.579,-2.3082,0;-1.1588,-1.9736,0;3.6445,.472,0;3.966,-.0843,0;-2.0486,-2.0686,0;-2.546,-2.5151,0;-1.6856,-4.4536,0;-1.0199,-4.3835,0;-.3542,-3.7824,0;-2.8932,-5.9926,0;-3.8874,-5.8854,0;-3.4439,-6.4361,0;8.2084,-2.4393,0;8.7121,-3.3032,0;8.8922,-2.6194,0;-2.786,-4.9983,0;-3.7802,-4.8912,0;1.3005,-2.7536,0;
Duplicates	DB16217
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16217.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16217.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16217.sdf