CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16733 (13082)

Formula C₁₈H₂₄F₂N₆O

MW 378.43

InChIKey OVLIDRAJVMUEMC-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 2.9351

PSA 68.1

MR 101.214

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.30405

PM7_Total_Energy_ev -4877.92895

PM7_Electronic_Energy_ev -37890.00782

PM7_Dipole_Debye 2.44609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.018

PM7_LUMO_Energy_ev -0.662

PM7_COSMO_Area_square_ang 388.45

PM7_COSMO_Volue_cubic_ang 438.03

PM7_Electron_Affinity_ev 0.662

PM7_Ionization_Energy_ev 9.018

PM7_Energy_Gap_ev 8.356

PM7_Global_Hardness_ev 4.178

PM7_Global_Softness_ev 0.23934897079942558

PM7_Chemical_Potential_ev -4.84

PM7_Electronigativity_ev 4.84

PM7_Back_Donation_Energy_ev -1.0445

PM7_Electrophilicity_ev 2.803446625179512

OPENEYE_Name ~{N}-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-morpholino-pyrimidin-4-amine

SMILES c1cn(nc1C)c2nc(cc(n2)NC3CCC(CC3)(F)F)N4CCOCC4

Canonical_SMILES Cc1ccn(n1)c1nc(NC2CCC(CC2)(F)F)cc(n1)N1CCOCC1

InChI 1/C18H24F2N6O/c1-13-4-7-26(24-13)17-22-15(21-14-2-5-18(19,20)6-3-14)12-16(23-17)25-8-10-27-11-9-25/h4,7,12,14H,2-3,5-6,8-11H2,1H3,(H,21,22,23)/f/h21H

InChI_3D 1S/C18H24F2N6O/c1-13-4-7-26(24-13)17-22-15(21-14-2-5-18(19,20)6-3-14)12-16(23-17)25-8-10-27-11-9-25/h4,7,12,14H,2-3,5-6,8-11H2,1H3,(H,21,22,23)

AuxInfo 1/1/N:18,8,9,1,10,11,3,12,13,14,15,2,4,16,6,5,7,17,26,27,24,21,20,19,23,22,25/E:(2,3)(5,6)(8,9)(10,11)(19,20)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCNNNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;s8;s9;;;s12;s13;s8s9;s10s11;s4;d4;s5d7;d6s7;s3s7s19;s5s12s13;s6s16;s14s15;s17;s17;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s24;/rC:4.1898,1.8349,0;;3.5165,1.0935,0;3.6913,2.7017,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.3684,-2.5424,0;1.7387,-3.1374,0;3.7132,-3.4867,0;2.0834,-4.0817,0;-1.7306,.9976,0;-.8675,2.5026,0;-2.6026,1.4977,0;-1.7394,3.0027,0;2.3829,-2.3726,0;3.0724,-4.2611,0;4.1023,3.6133,0;2.7112,2.5013,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;-.8675,1.5026,0;.8674,-1.4976,0;-2.6114,2.5028,0;3.9399,-4.7586,0;2.7294,-5.2004,0;4.6869,1.7811,0;-.4327,-.2506,0;3.6189,.6041,0;3.367,-2.0424,0;3.8607,-2.4547,0;1.3056,-3.3874,0;1.4176,-2.7541,0;4.1454,-3.2354,0;4.0364,-3.8681,0;2.0819,-4.5817,0;1.5909,-4.168,0;-1.4074,.6161,0;-2.0505,.6133,0;-.6973,2.9728,0;-.375,2.4163,0;-2.7713,1.027,0;-3.0956,1.5811,0;-2.0604,3.3861,0;-1.4184,3.386,0;2.553,-1.9024,0;4.5581,3.4078,0;3.6465,3.8188,0;4.3078,4.0691,0;.4344,-1.7476,0;

Duplicates DB16733

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16733.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16733.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16733.sdf

Formula	C₁₈H₂₄F₂N₆O
MW	378.43
InChIKey	OVLIDRAJVMUEMC-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	2.9351
PSA	68.1
MR	101.214
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.30405
PM7_Total_Energy_ev	-4877.92895
PM7_Electronic_Energy_ev	-37890.00782
PM7_Dipole_Debye	2.44609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.018
PM7_LUMO_Energy_ev	-0.662
PM7_COSMO_Area_square_ang	388.45
PM7_COSMO_Volue_cubic_ang	438.03
PM7_Electron_Affinity_ev	0.662
PM7_Ionization_Energy_ev	9.018
PM7_Energy_Gap_ev	8.356
PM7_Global_Hardness_ev	4.178
PM7_Global_Softness_ev	0.23934897079942558
PM7_Chemical_Potential_ev	-4.84
PM7_Electronigativity_ev	4.84
PM7_Back_Donation_Energy_ev	-1.0445
PM7_Electrophilicity_ev	2.803446625179512
OPENEYE_Name	~{N}-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)-6-morpholino-pyrimidin-4-amine
SMILES	c1cn(nc1C)c2nc(cc(n2)NC3CCC(CC3)(F)F)N4CCOCC4
Canonical_SMILES	Cc1ccn(n1)c1nc(NC2CCC(CC2)(F)F)cc(n1)N1CCOCC1
InChI	1/C18H24F2N6O/c1-13-4-7-26(24-13)17-22-15(21-14-2-5-18(19,20)6-3-14)12-16(23-17)25-8-10-27-11-9-25/h4,7,12,14H,2-3,5-6,8-11H2,1H3,(H,21,22,23)/f/h21H
InChI_3D	1S/C18H24F2N6O/c1-13-4-7-26(24-13)17-22-15(21-14-2-5-18(19,20)6-3-14)12-16(23-17)25-8-10-27-11-9-25/h4,7,12,14H,2-3,5-6,8-11H2,1H3,(H,21,22,23)
AuxInfo	1/1/N:18,8,9,1,10,11,3,12,13,14,15,2,4,16,6,5,7,17,26,27,24,21,20,19,23,22,25/E:(2,3)(5,6)(8,9)(10,11)(19,20)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCNNNNNNOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;s8;s9;;;s12;s13;s8s9;s10s11;s4;d4;s5d7;d6s7;s3s7s19;s5s12s13;s6s16;s14s15;s17;s17;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s24;/rC:4.1898,1.8349,0;;3.5165,1.0935,0;3.6913,2.7017,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;3.3684,-2.5424,0;1.7387,-3.1374,0;3.7132,-3.4867,0;2.0834,-4.0817,0;-1.7306,.9976,0;-.8675,2.5026,0;-2.6026,1.4977,0;-1.7394,3.0027,0;2.3829,-2.3726,0;3.0724,-4.2611,0;4.1023,3.6133,0;2.7112,2.5013,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;-.8675,1.5026,0;.8674,-1.4976,0;-2.6114,2.5028,0;3.9399,-4.7586,0;2.7294,-5.2004,0;4.6869,1.7811,0;-.4327,-.2506,0;3.6189,.6041,0;3.367,-2.0424,0;3.8607,-2.4547,0;1.3056,-3.3874,0;1.4176,-2.7541,0;4.1454,-3.2354,0;4.0364,-3.8681,0;2.0819,-4.5817,0;1.5909,-4.168,0;-1.4074,.6161,0;-2.0505,.6133,0;-.6973,2.9728,0;-.375,2.4163,0;-2.7713,1.027,0;-3.0956,1.5811,0;-2.0604,3.3861,0;-1.4184,3.386,0;2.553,-1.9024,0;4.5581,3.4078,0;3.6465,3.8188,0;4.3078,4.0691,0;.4344,-1.7476,0;
Duplicates	DB16733
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16733.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16733.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16733.sdf