CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104283 (4436)

Formula C₁₇H₂₃N₃O₂

MW 301.39

InChIKey JWZIZEFMNWQVKO-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 5

Unbranched_Chain 2

Chiral_Centers 0

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 3.79

logP 3.7122

PSA 56.27

MR 88.5557

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.5403

PM7_Total_Energy_ev -3546.68403

PM7_Electronic_Energy_ev -26191.08707

PM7_Dipole_Debye 2.84812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.421

PM7_LUMO_Energy_ev -1.08

PM7_COSMO_Area_square_ang 338.1

PM7_COSMO_Volue_cubic_ang 374.69

PM7_Electron_Affinity_ev 1.08

PM7_Ionization_Energy_ev 8.421

PM7_Energy_Gap_ev 7.341

PM7_Global_Hardness_ev 3.6705

PM7_Global_Softness_ev 0.27244244653316985

PM7_Chemical_Potential_ev -4.7505

PM7_Electronigativity_ev 4.7505

PM7_Back_Donation_Energy_ev -0.917625

PM7_Electrophilicity_ev 3.0741384348181446

OPENEYE_Name ~{N}-(cyclohexylmethyl)-6,7-dimethoxy-quinoxalin-2-amine

SMILES c1c2c(cc(c1OC)OC)nc(cn2)NCC3CCCCC3

Canonical_SMILES COc1cc2nc(NCC3CCCCC3)cnc2cc1OC

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

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

AuxInfo 1/1/N:15,16,9,10,11,12,13,1,2,17,3,14,4,5,6,7,8,18,20,19,21,22/E:(4,5)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s3;;s9;s9;s10;s11;s12s13;;;s14;d3s4;s5d8;s8s17;s6s15;s7s16;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;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;8.7016,-.4821,0;8.0594,-1.2487,0;8.3643,.4593,0;7.0699,-1.0721,0;7.3747,.6359,0;6.7225,-.1289,0;-1.732,-.005,0;-.8639,-2.5069,0;5.2069,-1.0037,0;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;9.1354,-.2334,0;9.0226,-.8655,0;8.4924,-1.4988,0;7.8879,-1.7184,0;8.3658,.9593,0;8.857,.5442,0;7.0698,-1.5721,0;6.5776,-1.1598,0;6.9432,.8885,0;7.5476,1.1051,0;6.4027,.2554,0;-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;5.4568,-1.4367,0;4.9569,-.5707,0;4.3407,-2.0036,0;

Duplicates CHEMBL104283

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104283.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104283.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104283.sdf

Formula	C₁₇H₂₃N₃O₂
MW	301.39
InChIKey	JWZIZEFMNWQVKO-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	5
Unbranched_Chain	2
Chiral_Centers	0
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	3.79
logP	3.7122
PSA	56.27
MR	88.5557
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.5403
PM7_Total_Energy_ev	-3546.68403
PM7_Electronic_Energy_ev	-26191.08707
PM7_Dipole_Debye	2.84812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.421
PM7_LUMO_Energy_ev	-1.08
PM7_COSMO_Area_square_ang	338.1
PM7_COSMO_Volue_cubic_ang	374.69
PM7_Electron_Affinity_ev	1.08
PM7_Ionization_Energy_ev	8.421
PM7_Energy_Gap_ev	7.341
PM7_Global_Hardness_ev	3.6705
PM7_Global_Softness_ev	0.27244244653316985
PM7_Chemical_Potential_ev	-4.7505
PM7_Electronigativity_ev	4.7505
PM7_Back_Donation_Energy_ev	-0.917625
PM7_Electrophilicity_ev	3.0741384348181446
OPENEYE_Name	~{N}-(cyclohexylmethyl)-6,7-dimethoxy-quinoxalin-2-amine
SMILES	c1c2c(cc(c1OC)OC)nc(cn2)NCC3CCCCC3
Canonical_SMILES	COc1cc2nc(NCC3CCCCC3)cnc2cc1OC
InChI	1/C17H23N3O2/c1-21-15-8-13-14(9-16(15)22-2)20-17(11-18-13)19-10-12-6-4-3-5-7-12/h8-9,11-12H,3-7,10H2,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H23N3O2/c1-21-15-8-13-14(9-16(15)22-2)20-17(11-18-13)19-10-12-6-4-3-5-7-12/h8-9,11-12H,3-7,10H2,1-2H3,(H,19,20)
AuxInfo	1/1/N:15,16,9,10,11,12,13,1,2,17,3,14,4,5,6,7,8,18,20,19,21,22/E:(4,5)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s3;;s9;s9;s10;s11;s12s13;;;s14;d3s4;s5d8;s8s17;s6s15;s7s16;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;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;8.7016,-.4821,0;8.0594,-1.2487,0;8.3643,.4593,0;7.0699,-1.0721,0;7.3747,.6359,0;6.7225,-.1289,0;-1.732,-.005,0;-.8639,-2.5069,0;5.2069,-1.0037,0;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;9.1354,-.2334,0;9.0226,-.8655,0;8.4924,-1.4988,0;7.8879,-1.7184,0;8.3658,.9593,0;8.857,.5442,0;7.0698,-1.5721,0;6.5776,-1.1598,0;6.9432,.8885,0;7.5476,1.1051,0;6.4027,.2554,0;-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;5.4568,-1.4367,0;4.9569,-.5707,0;4.3407,-2.0036,0;
Duplicates	CHEMBL104283
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104283.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104283.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104283.sdf