CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104074 (4208)

Formula C₁₆H₂₁N₃O₃

MW 303.36

InChIKey CYVRFHRDWQAJGA-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 2.4354

PSA 76.5

MR 84.9105

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.22799

PM7_Total_Energy_ev -3692.09809

PM7_Electronic_Energy_ev -27115.77617

PM7_Dipole_Debye 2.77054

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.617

PM7_LUMO_Energy_ev -1.18

PM7_COSMO_Area_square_ang 326.78

PM7_COSMO_Volue_cubic_ang 364.5

PM7_Electron_Affinity_ev 1.18

PM7_Ionization_Energy_ev 8.617

PM7_Energy_Gap_ev 7.437

PM7_Global_Hardness_ev 3.7185

PM7_Global_Softness_ev 0.26892564205997044

PM7_Chemical_Potential_ev -4.8985

PM7_Electronigativity_ev 4.8985

PM7_Back_Donation_Energy_ev -0.929625

PM7_Electrophilicity_ev 3.2264760320021515

OPENEYE_Name 4-[(6,7-dimethoxyquinoxalin-2-yl)amino]cyclohexanol

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

Canonical_SMILES COc1cc2nc(N[C@@H]3CC[C@@H](CC3)O)cnc2cc1OC

InChI 1/C16H21N3O3/c1-21-14-7-12-13(8-15(14)22-2)19-16(9-17-12)18-10-3-5-11(20)6-4-10/h7-11,20H,3-6H2,1-2H3,(H,18,19)/f/h18H

InChI_3D 1S/C16H21N3O3/c1-21-14-7-12-13(8-15(14)22-2)19-16(9-17-12)18-10-3-5-11(20)6-4-10/h7-11,20H,3-6H2,1-2H3,(H,18,19)/t10-,11+

AuxInfo 1/1/N:15,16,9,10,11,12,1,2,3,13,14,4,5,6,7,8,17,19,18,20,21,22/E:(3,4)(5,6)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s3;;;s9;s10;s9s10;s11s12;;;d3s4;s5d8;s8s13;s14;s6s15;s7s16;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s19;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;6.4963,.1397,0;6.1965,-1.5692,0;7.4864,-.034,0;7.1866,-1.7429,0;5.8564,-.6288,0;7.8366,-.9762,0;-1.732,-.005,0;-.8639,-2.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3408,-1.5036,0;9.3496,-.0969,0;-.8675,.4975,0;-.8653,-1.5069,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;6.0626,.3885,0;6.6665,.6099,0;6.1965,-2.0692,0;5.704,-1.6555,0;7.485,.466,0;7.9784,.0552,0;7.6188,-1.9942,0;7.0151,-2.2126,0;5.5343,-.2463,0;8.1575,-1.3596,0;-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;4.3407,-2.0036,0;9.7834,-.3457,0;

Duplicates CHEMBL104074;CHEMBL104466

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104074.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104074.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104074.sdf

Formula	C₁₆H₂₁N₃O₃
MW	303.36
InChIKey	CYVRFHRDWQAJGA-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	2.4354
PSA	76.5
MR	84.9105
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.22799
PM7_Total_Energy_ev	-3692.09809
PM7_Electronic_Energy_ev	-27115.77617
PM7_Dipole_Debye	2.77054
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.617
PM7_LUMO_Energy_ev	-1.18
PM7_COSMO_Area_square_ang	326.78
PM7_COSMO_Volue_cubic_ang	364.5
PM7_Electron_Affinity_ev	1.18
PM7_Ionization_Energy_ev	8.617
PM7_Energy_Gap_ev	7.437
PM7_Global_Hardness_ev	3.7185
PM7_Global_Softness_ev	0.26892564205997044
PM7_Chemical_Potential_ev	-4.8985
PM7_Electronigativity_ev	4.8985
PM7_Back_Donation_Energy_ev	-0.929625
PM7_Electrophilicity_ev	3.2264760320021515
OPENEYE_Name	4-[(6,7-dimethoxyquinoxalin-2-yl)amino]cyclohexanol
SMILES	c1c2c(cc(c1OC)OC)nc(cn2)NC3CCC(CC3)O
Canonical_SMILES	COc1cc2nc(N[C@@H]3CC[C@@H](CC3)O)cnc2cc1OC
InChI	1/C16H21N3O3/c1-21-14-7-12-13(8-15(14)22-2)19-16(9-17-12)18-10-3-5-11(20)6-4-10/h7-11,20H,3-6H2,1-2H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H21N3O3/c1-21-14-7-12-13(8-15(14)22-2)19-16(9-17-12)18-10-3-5-11(20)6-4-10/h7-11,20H,3-6H2,1-2H3,(H,18,19)/t10-,11+
AuxInfo	1/1/N:15,16,9,10,11,12,1,2,3,13,14,4,5,6,7,8,17,19,18,20,21,22/E:(3,4)(5,6)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s3;;;s9;s10;s9s10;s11s12;;;d3s4;s5d8;s8s13;s14;s6s15;s7s16;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s19;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;6.4963,.1397,0;6.1965,-1.5692,0;7.4864,-.034,0;7.1866,-1.7429,0;5.8564,-.6288,0;7.8366,-.9762,0;-1.732,-.005,0;-.8639,-2.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;4.3408,-1.5036,0;9.3496,-.0969,0;-.8675,.4975,0;-.8653,-1.5069,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;6.0626,.3885,0;6.6665,.6099,0;6.1965,-2.0692,0;5.704,-1.6555,0;7.485,.466,0;7.9784,.0552,0;7.6188,-1.9942,0;7.0151,-2.2126,0;5.5343,-.2463,0;8.1575,-1.3596,0;-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;4.3407,-2.0036,0;9.7834,-.3457,0;
Duplicates	CHEMBL104074;CHEMBL104466
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104074.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104074.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104074.sdf