CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104581 (4760)

Formula C₁₈H₂₄N₄O₃

MW 344.41

InChIKey YCYBDORRCGUPOM-PXPUHDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 2.8276

PSA 85.37

MR 96.3644

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.92719

PM7_Total_Energy_ev -4164.83608

PM7_Electronic_Energy_ev -32201.08107

PM7_Dipole_Debye 4.11475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.714

PM7_LUMO_Energy_ev -1.202

PM7_COSMO_Area_square_ang 373.28

PM7_COSMO_Volue_cubic_ang 418.1

PM7_Electron_Affinity_ev 1.202

PM7_Ionization_Energy_ev 8.714

PM7_Energy_Gap_ev 7.512

PM7_Global_Hardness_ev 3.756

PM7_Global_Softness_ev 0.26624068157614483

PM7_Chemical_Potential_ev -4.958

PM7_Electronigativity_ev 4.958

PM7_Back_Donation_Energy_ev -0.939

PM7_Electrophilicity_ev 3.27233280085197

OPENEYE_Name 4-[(6,7-dimethoxyquinoxalin-2-yl)amino]-~{N}-methyl-cyclohexanecarboxamide

SMILES c1c2c(cc(c1OC)OC)nc(cn2)NC3CCC(CC3)C(=O)NC

Canonical_SMILES CNC(=O)[C@@H]1CC[C@H](CC1)Nc1cnc2c(n1)cc(c(c2)OC)OC

InChI 1/C18H24N4O3/c1-19-18(23)11-4-6-12(7-5-11)21-17-10-20-13-8-15(24-2)16(25-3)9-14(13)22-17/h8-12H,4-7H2,1-3H3,(H,19,23)(H,21,22)/f/h19,21H

InChI_3D 1S/C18H24N4O3/c1-19-18(23)11-4-6-12(7-5-11)21-17-10-20-13-8-15(24-2)16(25-3)9-14(13)22-17/h8-12H,4-7H2,1-3H3,(H,19,23)(H,21,22)/t11-,12-

AuxInfo 1/1/N:16,17,18,10,11,12,13,1,2,3,14,15,4,5,6,7,8,9,22,19,21,20,23,24,25/E:(4,5)(6,7)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s3;;;;s10;s11;s9s10s11;s12s13;;;;d3s4;s5d8;s8s15;s9s16;d9;s6s17;s7s18;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;/rC:.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;;0,-1.0057,0;3.4748,-1.0035,0;5.6406,-6.5413,0;5.9787,-3.8519,0;4.6517,-4.9696,0;5.3311,-3.0831,0;4.0041,-4.2008,0;5.6357,-4.7913,0;4.3406,-3.2536,0;6.5108,-8.0388,0;-1.732,-.005,0;-.8639,-2.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3408,-1.5036,0;6.508,-7.0388,0;4.776,-7.0437,0;-.8675,.4975,0;-.8653,-1.5069,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;6.4117,-4.1019,0;6.2997,-3.4686,0;4.2194,-5.2208,0;4.8245,-5.4388,0;5.7642,-2.8331,0;5.1611,-2.6129,0;3.5697,-3.9533,0;3.6842,-4.585,0;6.1281,-4.8777,0;3.8478,-3.1687,0;7.0108,-8.0374,0;6.0109,-8.0402,0;6.5123,-8.5388,0;-1.9833,.4273,0;-2.1643,-.2563,0;-1.4808,-.4373,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.8632,-3.0069,0;4.7738,-1.2537,0;6.9403,-6.7876,0;

Duplicates CHEMBL104581

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104581.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104581.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104581.sdf

Formula	C₁₈H₂₄N₄O₃
MW	344.41
InChIKey	YCYBDORRCGUPOM-PXPUHDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	2.8276
PSA	85.37
MR	96.3644
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.92719
PM7_Total_Energy_ev	-4164.83608
PM7_Electronic_Energy_ev	-32201.08107
PM7_Dipole_Debye	4.11475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.714
PM7_LUMO_Energy_ev	-1.202
PM7_COSMO_Area_square_ang	373.28
PM7_COSMO_Volue_cubic_ang	418.1
PM7_Electron_Affinity_ev	1.202
PM7_Ionization_Energy_ev	8.714
PM7_Energy_Gap_ev	7.512
PM7_Global_Hardness_ev	3.756
PM7_Global_Softness_ev	0.26624068157614483
PM7_Chemical_Potential_ev	-4.958
PM7_Electronigativity_ev	4.958
PM7_Back_Donation_Energy_ev	-0.939
PM7_Electrophilicity_ev	3.27233280085197
OPENEYE_Name	4-[(6,7-dimethoxyquinoxalin-2-yl)amino]-~{N}-methyl-cyclohexanecarboxamide
SMILES	c1c2c(cc(c1OC)OC)nc(cn2)NC3CCC(CC3)C(=O)NC
Canonical_SMILES	CNC(=O)[C@@H]1CC[C@H](CC1)Nc1cnc2c(n1)cc(c(c2)OC)OC
InChI	1/C18H24N4O3/c1-19-18(23)11-4-6-12(7-5-11)21-17-10-20-13-8-15(24-2)16(25-3)9-14(13)22-17/h8-12H,4-7H2,1-3H3,(H,19,23)(H,21,22)/f/h19,21H
InChI_3D	1S/C18H24N4O3/c1-19-18(23)11-4-6-12(7-5-11)21-17-10-20-13-8-15(24-2)16(25-3)9-14(13)22-17/h8-12H,4-7H2,1-3H3,(H,19,23)(H,21,22)/t11-,12-
AuxInfo	1/1/N:16,17,18,10,11,12,13,1,2,3,14,15,4,5,6,7,8,9,22,19,21,20,23,24,25/E:(4,5)(6,7)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s3;;;;s10;s11;s9s10s11;s12s13;;;;d3s4;s5d8;s8s15;s9s16;d9;s6s17;s7s18;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s22;/rC:.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;;0,-1.0057,0;3.4748,-1.0035,0;5.6406,-6.5413,0;5.9787,-3.8519,0;4.6517,-4.9696,0;5.3311,-3.0831,0;4.0041,-4.2008,0;5.6357,-4.7913,0;4.3406,-3.2536,0;6.5108,-8.0388,0;-1.732,-.005,0;-.8639,-2.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3408,-1.5036,0;6.508,-7.0388,0;4.776,-7.0437,0;-.8675,.4975,0;-.8653,-1.5069,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;6.4117,-4.1019,0;6.2997,-3.4686,0;4.2194,-5.2208,0;4.8245,-5.4388,0;5.7642,-2.8331,0;5.1611,-2.6129,0;3.5697,-3.9533,0;3.6842,-4.585,0;6.1281,-4.8777,0;3.8478,-3.1687,0;7.0108,-8.0374,0;6.0109,-8.0402,0;6.5123,-8.5388,0;-1.9833,.4273,0;-2.1643,-.2563,0;-1.4808,-.4373,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.8632,-3.0069,0;4.7738,-1.2537,0;6.9403,-6.7876,0;
Duplicates	CHEMBL104581
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104581.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104581.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104581.sdf