CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107677_s0 (8206)

Formula C₁₇H₂₃N₃O₂

MW 301.39

InChIKey BJFMFEYQCRMJSU-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 3.7106

PSA 56.27

MR 88.5557

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.0551

PM7_Total_Energy_ev -3546.84648

PM7_Electronic_Energy_ev -26956.61512

PM7_Dipole_Debye 2.18723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.601

PM7_LUMO_Energy_ev -1.161

PM7_COSMO_Area_square_ang 336.75

PM7_COSMO_Volue_cubic_ang 375.28

PM7_Electron_Affinity_ev 1.161

PM7_Ionization_Energy_ev 8.601

PM7_Energy_Gap_ev 7.44

PM7_Global_Hardness_ev 3.72

PM7_Global_Softness_ev 0.26881720430107525

PM7_Chemical_Potential_ev -4.881

PM7_Electronigativity_ev 4.881

PM7_Back_Donation_Energy_ev -0.93

PM7_Electrophilicity_ev 3.202172177419355

OPENEYE_Name 6,7-dimethoxy-~{N}-[(1~{R},3~{S})-3-methylcyclohexyl]quinoxalin-2-amine

SMILES c1c2c(cc(c1OC)OC)nc(cn2)NC3CCCC(C3)C

Canonical_SMILES COc1cc2nc(cnc2cc1OC)N[C@@H]1CCC[C@@H](C1)C

InChI 1/C17H23N3O2/c1-11-5-4-6-12(7-11)19-17-10-18-13-8-15(21-2)16(22-3)9-14(13)20-17/h8-12H,4-7H2,1-3H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H23N3O2/c1-11-5-4-6-12(7-11)19-17-10-18-13-8-15(21-2)16(22-3)9-14(13)20-17/h8-12H,4-7H2,1-3H3,(H,19,20)/t11-,12+/m0/s1

AuxInfo 1/1/N:15,16,17,9,10,11,12,1,2,3,13,14,4,5,6,7,8,18,20,19,21,22/F:m/rA:45cCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s3;;s9;s9;;s10s12;s11s12;s13;;;d3s4;s5d8;s8s14;s6s16;s7s17;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;/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;5.9787,-3.8519,0;5.6357,-4.7913,0;5.3311,-3.0831,0;4.0041,-4.2008,0;4.6517,-4.9696,0;4.3406,-3.2536,0;3.7871,-5.472,0;-1.732,-.005,0;-.8639,-2.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3408,-1.5036,0;-.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;5.6371,-5.2913,0;6.1281,-4.8777,0;5.7642,-2.8331,0;5.1611,-2.6129,0;3.5697,-3.9533,0;3.6842,-4.585,0;4.8245,-5.4388,0;3.8478,-3.1687,0;3.5358,-5.0397,0;4.0383,-5.9043,0;3.3547,-5.7233,0;-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;

Duplicates CHEMBL107677_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107677_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107677_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107677_s0.sdf

Formula	C₁₇H₂₃N₃O₂
MW	301.39
InChIKey	BJFMFEYQCRMJSU-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	3.7106
PSA	56.27
MR	88.5557
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.0551
PM7_Total_Energy_ev	-3546.84648
PM7_Electronic_Energy_ev	-26956.61512
PM7_Dipole_Debye	2.18723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.601
PM7_LUMO_Energy_ev	-1.161
PM7_COSMO_Area_square_ang	336.75
PM7_COSMO_Volue_cubic_ang	375.28
PM7_Electron_Affinity_ev	1.161
PM7_Ionization_Energy_ev	8.601
PM7_Energy_Gap_ev	7.44
PM7_Global_Hardness_ev	3.72
PM7_Global_Softness_ev	0.26881720430107525
PM7_Chemical_Potential_ev	-4.881
PM7_Electronigativity_ev	4.881
PM7_Back_Donation_Energy_ev	-0.93
PM7_Electrophilicity_ev	3.202172177419355
OPENEYE_Name	6,7-dimethoxy-~{N}-[(1~{R},3~{S})-3-methylcyclohexyl]quinoxalin-2-amine
SMILES	c1c2c(cc(c1OC)OC)nc(cn2)NC3CCCC(C3)C
Canonical_SMILES	COc1cc2nc(cnc2cc1OC)N[C@@H]1CCC[C@@H](C1)C
InChI	1/C17H23N3O2/c1-11-5-4-6-12(7-11)19-17-10-18-13-8-15(21-2)16(22-3)9-14(13)20-17/h8-12H,4-7H2,1-3H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H23N3O2/c1-11-5-4-6-12(7-11)19-17-10-18-13-8-15(21-2)16(22-3)9-14(13)20-17/h8-12H,4-7H2,1-3H3,(H,19,20)/t11-,12+/m0/s1
AuxInfo	1/1/N:15,16,17,9,10,11,12,1,2,3,13,14,4,5,6,7,8,18,20,19,21,22/F:m/rA:45cCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s3;;s9;s9;;s10s12;s11s12;s13;;;d3s4;s5d8;s8s14;s6s16;s7s17;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;/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;5.9787,-3.8519,0;5.6357,-4.7913,0;5.3311,-3.0831,0;4.0041,-4.2008,0;4.6517,-4.9696,0;4.3406,-3.2536,0;3.7871,-5.472,0;-1.732,-.005,0;-.8639,-2.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3408,-1.5036,0;-.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;5.6371,-5.2913,0;6.1281,-4.8777,0;5.7642,-2.8331,0;5.1611,-2.6129,0;3.5697,-3.9533,0;3.6842,-4.585,0;4.8245,-5.4388,0;3.8478,-3.1687,0;3.5358,-5.0397,0;4.0383,-5.9043,0;3.3547,-5.7233,0;-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;
Duplicates	CHEMBL107677_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107677_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107677_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107677_s0.sdf