CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12904 (10674)

Formula C₁₉H₂₁F₂N₇O₂

MW 417.42

InChIKey HGVNLRPZOWWDKD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 1.9513

PSA 81.43

MR 110.977

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.41982

PM7_Total_Energy_ev -5440.06696

PM7_Electronic_Energy_ev -45015.59754

PM7_Dipole_Debye 6.10759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.188

PM7_LUMO_Energy_ev -1.019

PM7_COSMO_Area_square_ang 389.69

PM7_COSMO_Volue_cubic_ang 452.05

PM7_Electron_Affinity_ev 1.019

PM7_Ionization_Energy_ev 9.188

PM7_Energy_Gap_ev 8.169

PM7_Global_Hardness_ev 4.0845

PM7_Global_Softness_ev 0.24482800832415227

PM7_Chemical_Potential_ev -5.1035

PM7_Electronigativity_ev 5.1035

PM7_Back_Donation_Energy_ev -1.021125

PM7_Electrophilicity_ev 3.1883599277757377

OPENEYE_Name 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholino-1,3,5-triazin-2-yl]morpholine

SMILES c1ccc2c(c1)nc(n2c3nc(nc(n3)N4CCOCC4)N5CCOCC5)C(F)F

Canonical_SMILES FC(c1nc2c(n1c1nc(nc(n1)N1CCOCC1)N1CCOCC1)cccc2)F

InChI 1/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2

InChI_3D 1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2

AuxInfo 1/0/N:1,2,3,4,11,12,13,14,15,16,17,18,5,6,19,7,9,10,8,29,30,20,23,21,22,25,26,24,27,28/E:(5,6,7,8)(9,10,11,12)(17,18)(20,21)(24,25)(26,27)(29,30)/rA:51nCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;s11;s12;s13;s14;s7;s5d7;d8s9;s8d10;d9s10;s6s7s8;s9s11s12;s10s13s14;s15s16;s17s18;s19;s19;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;3.0029,2.2678,0;4.2958,3.425,0;2.6472,3.966,0;5.5837,4.581,0;5.9393,2.8829,0;1.0037,4.5082,0;2.2999,5.6614,0;6.5675,4.7871,0;6.9232,3.0889,0;.3355,5.2591,0;1.6317,6.4124,0;4.2858,.5023,0;2.6938,-.3126,0;3.9867,2.4739,0;2.3281,3.0128,0;3.631,4.1721,0;2.6938,1.3168,0;5.2746,3.63,0;1.9825,4.7131,0;7.2423,4.0421,0;.6462,6.2151,0;4.2857,1.5023,0;4.2859,-.4977,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;5.0886,4.6511,0;5.5672,5.0807,0;6.1248,2.4185,0;5.514,2.62,0;1.1891,4.0438,0;.5783,4.2453,0;2.6104,6.0533,0;2.7395,5.4232,0;6.3807,5.2509,0;6.9913,5.0524,0;7.4178,3.0159,0;6.9382,2.5891,0;.0261,4.8664,0;-.1055,5.4948,0;1.449,6.8778,0;2.0578,6.674,0;4.7858,.5023,0;

Duplicates DB12904

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12904.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12904.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12904.sdf

Formula	C₁₉H₂₁F₂N₇O₂
MW	417.42
InChIKey	HGVNLRPZOWWDKD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	1.9513
PSA	81.43
MR	110.977
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.41982
PM7_Total_Energy_ev	-5440.06696
PM7_Electronic_Energy_ev	-45015.59754
PM7_Dipole_Debye	6.10759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.188
PM7_LUMO_Energy_ev	-1.019
PM7_COSMO_Area_square_ang	389.69
PM7_COSMO_Volue_cubic_ang	452.05
PM7_Electron_Affinity_ev	1.019
PM7_Ionization_Energy_ev	9.188
PM7_Energy_Gap_ev	8.169
PM7_Global_Hardness_ev	4.0845
PM7_Global_Softness_ev	0.24482800832415227
PM7_Chemical_Potential_ev	-5.1035
PM7_Electronigativity_ev	5.1035
PM7_Back_Donation_Energy_ev	-1.021125
PM7_Electrophilicity_ev	3.1883599277757377
OPENEYE_Name	4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholino-1,3,5-triazin-2-yl]morpholine
SMILES	c1ccc2c(c1)nc(n2c3nc(nc(n3)N4CCOCC4)N5CCOCC5)C(F)F
Canonical_SMILES	FC(c1nc2c(n1c1nc(nc(n1)N1CCOCC1)N1CCOCC1)cccc2)F
InChI	1/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2
InChI_3D	1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2
AuxInfo	1/0/N:1,2,3,4,11,12,13,14,15,16,17,18,5,6,19,7,9,10,8,29,30,20,23,21,22,25,26,24,27,28/E:(5,6,7,8)(9,10,11,12)(17,18)(20,21)(24,25)(26,27)(29,30)/rA:51nCCCCCCCCCCCCCCCCCCCNNNNNNNOOFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;s11;s12;s13;s14;s7;s5d7;d8s9;s8d10;d9s10;s6s7s8;s9s11s12;s10s13s14;s15s16;s17s18;s19;s19;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;3.0029,2.2678,0;4.2958,3.425,0;2.6472,3.966,0;5.5837,4.581,0;5.9393,2.8829,0;1.0037,4.5082,0;2.2999,5.6614,0;6.5675,4.7871,0;6.9232,3.0889,0;.3355,5.2591,0;1.6317,6.4124,0;4.2858,.5023,0;2.6938,-.3126,0;3.9867,2.4739,0;2.3281,3.0128,0;3.631,4.1721,0;2.6938,1.3168,0;5.2746,3.63,0;1.9825,4.7131,0;7.2423,4.0421,0;.6462,6.2151,0;4.2857,1.5023,0;4.2859,-.4977,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;5.0886,4.6511,0;5.5672,5.0807,0;6.1248,2.4185,0;5.514,2.62,0;1.1891,4.0438,0;.5783,4.2453,0;2.6104,6.0533,0;2.7395,5.4232,0;6.3807,5.2509,0;6.9913,5.0524,0;7.4178,3.0159,0;6.9382,2.5891,0;.0261,4.8664,0;-.1055,5.4948,0;1.449,6.8778,0;2.0578,6.674,0;4.7858,.5023,0;
Duplicates	DB12904
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12904.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12904.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12904.sdf