CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15003 (12174)

Formula C₁₈H₂₁F₂N₇O

MW 389.41

InChIKey BUWBRTXGQRBBHG-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

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 0.17

logP 1.8644

PSA 79.18

MR 105.03

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.71429

PM7_Total_Energy_ev -5021.65492

PM7_Electronic_Energy_ev -40104.91131

PM7_Dipole_Debye 3.41892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.197

PM7_LUMO_Energy_ev -0.1

PM7_COSMO_Area_square_ang 377

PM7_COSMO_Volue_cubic_ang 441.94

PM7_Electron_Affinity_ev 0.1

PM7_Ionization_Energy_ev 8.197

PM7_Energy_Gap_ev 8.097

PM7_Global_Hardness_ev 4.0485

PM7_Global_Softness_ev 0.24700506360380386

PM7_Chemical_Potential_ev -4.1485

PM7_Electronigativity_ev 4.1485

PM7_Back_Donation_Energy_ev -1.012125

PM7_Electrophilicity_ev 2.125485025318019

OPENEYE_Name [(1~{S})-2,2-difluorocyclopropyl]-[(1~{S},5~{R})-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

SMILES c1cnc(nc1N2CC3CCC(C2)N3C(=O)C4CC4(F)F)Nc5cnn(c5)C

Canonical_SMILES O=C([C@@H]1CC1(F)F)N1[C@@H]2CC[C@H]1CN(C2)c1ccnc(n1)Nc1cnn(c1)C

InChI 1/C18H21F2N7O/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24)/f/h23H

InChI_3D 1S/C18H21F2N7O/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24)/t12-,13+,14-/m0/s1

AuxInfo 1/1/N:18,9,10,1,2,11,3,4,12,13,5,15,16,14,6,8,7,17,27,28,19,20,25,21,22,23,24,26/E:(2,3)(9,10)(12,13)(19,20)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNNNNNNNOFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3d4;s1;;;;s9;;;;s8s11;s9s12;s10s13;s11s14;;s2d7;d3;d6s7;s4s18s20;s6s12s13;s8s15s16;s5s7;d8;s17;s17;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s25;/rC:2.2488,.8643,0;3.2539,.8629,0;6.0831,-2.5583,0;6.0909,-.9407,0;5.4978,-1.7476,0;1.75,-.0024,0;3.2515,-.8719,0;.0942,-.0888,0;-2.4554,-.4956,0;-2.4504,.51,0;1.8702,-1.3196,0;-.5,-.866,0;-.5,.8716,0;.9201,-1.6316,0;-1.5056,-.866,0;-1.5056,.8716,0;1.6661,-2.3004,0;7.854,-.6688,0;3.7602,-.0052,0;7.0373,-2.2578,0;2.2464,-.8705,0;7.0425,-1.2532,0;;-.9053,-.0567,0;3.7478,-1.7401,0;.6217,.7608,0;2.5946,-2.6718,0;1.1385,-3.15,0;1.9988,1.2973,0;3.5033,1.2963,0;5.9257,-3.0329,0;5.9385,-.4645,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-2.9469,.4509,0;-2.5702,.9954,0;1.7988,-.8247,0;2.3699,-1.3351,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5864,1.3641,0;-.0298,1.0417,0;.5269,-1.9404,0;-1.598,-1.3574,0;-1.5965,1.3633,0;7.5618,-.2631,0;8.1462,-1.0745,0;8.2597,-.3766,0;3.4959,-2.172,0;

Duplicates DB15003

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15003.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15003.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15003.sdf

Formula	C₁₈H₂₁F₂N₇O
MW	389.41
InChIKey	BUWBRTXGQRBBHG-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
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	0.17
logP	1.8644
PSA	79.18
MR	105.03
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.71429
PM7_Total_Energy_ev	-5021.65492
PM7_Electronic_Energy_ev	-40104.91131
PM7_Dipole_Debye	3.41892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.197
PM7_LUMO_Energy_ev	-0.1
PM7_COSMO_Area_square_ang	377
PM7_COSMO_Volue_cubic_ang	441.94
PM7_Electron_Affinity_ev	0.1
PM7_Ionization_Energy_ev	8.197
PM7_Energy_Gap_ev	8.097
PM7_Global_Hardness_ev	4.0485
PM7_Global_Softness_ev	0.24700506360380386
PM7_Chemical_Potential_ev	-4.1485
PM7_Electronigativity_ev	4.1485
PM7_Back_Donation_Energy_ev	-1.012125
PM7_Electrophilicity_ev	2.125485025318019
OPENEYE_Name	[(1~{S})-2,2-difluorocyclopropyl]-[(1~{S},5~{R})-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILES	c1cnc(nc1N2CC3CCC(C2)N3C(=O)C4CC4(F)F)Nc5cnn(c5)C
Canonical_SMILES	O=C([C@@H]1CC1(F)F)N1[C@@H]2CC[C@H]1CN(C2)c1ccnc(n1)Nc1cnn(c1)C
InChI	1/C18H21F2N7O/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24)/f/h23H
InChI_3D	1S/C18H21F2N7O/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24)/t12-,13+,14-/m0/s1
AuxInfo	1/1/N:18,9,10,1,2,11,3,4,12,13,5,15,16,14,6,8,7,17,27,28,19,20,25,21,22,23,24,26/E:(2,3)(9,10)(12,13)(19,20)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNNNNNNNOFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3d4;s1;;;;s9;;;;s8s11;s9s12;s10s13;s11s14;;s2d7;d3;d6s7;s4s18s20;s6s12s13;s8s15s16;s5s7;d8;s17;s17;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s25;/rC:2.2488,.8643,0;3.2539,.8629,0;6.0831,-2.5583,0;6.0909,-.9407,0;5.4978,-1.7476,0;1.75,-.0024,0;3.2515,-.8719,0;.0942,-.0888,0;-2.4554,-.4956,0;-2.4504,.51,0;1.8702,-1.3196,0;-.5,-.866,0;-.5,.8716,0;.9201,-1.6316,0;-1.5056,-.866,0;-1.5056,.8716,0;1.6661,-2.3004,0;7.854,-.6688,0;3.7602,-.0052,0;7.0373,-2.2578,0;2.2464,-.8705,0;7.0425,-1.2532,0;;-.9053,-.0567,0;3.7478,-1.7401,0;.6217,.7608,0;2.5946,-2.6718,0;1.1385,-3.15,0;1.9988,1.2973,0;3.5033,1.2963,0;5.9257,-3.0329,0;5.9385,-.4645,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-2.9469,.4509,0;-2.5702,.9954,0;1.7988,-.8247,0;2.3699,-1.3351,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5864,1.3641,0;-.0298,1.0417,0;.5269,-1.9404,0;-1.598,-1.3574,0;-1.5965,1.3633,0;7.5618,-.2631,0;8.1462,-1.0745,0;8.2597,-.3766,0;3.4959,-2.172,0;
Duplicates	DB15003
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15003.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15003.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15003.sdf