CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106014_s0_p0 (6301)

Formula C₁₆H₂₂N₄O₂

MW 302.38

InChIKey VCHKFHNYXXARNR-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.1021

PSA 82.29

MR 86.4561

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.8982

PM7_Total_Energy_ev -3596.46911

PM7_Electronic_Energy_ev -27032.69014

PM7_Dipole_Debye 1.27121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.699

PM7_LUMO_Energy_ev -1.196

PM7_COSMO_Area_square_ang 331.08

PM7_COSMO_Volue_cubic_ang 365.29

PM7_Electron_Affinity_ev 1.196

PM7_Ionization_Energy_ev 8.699

PM7_Energy_Gap_ev 7.503

PM7_Global_Hardness_ev 3.7515

PM7_Global_Softness_ev 0.2665600426496068

PM7_Chemical_Potential_ev -4.9475

PM7_Electronigativity_ev 4.9475

PM7_Back_Donation_Energy_ev -0.937875

PM7_Electrophilicity_ev 3.26239587498334

OPENEYE_Name (1~{R},3~{S})-~{N}1-(6,7-dimethoxyquinoxalin-2-yl)cyclohexane-1,3-diamine

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

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

InChI 1/C16H22N4O2/c1-21-14-7-12-13(8-15(14)22-2)20-16(9-18-12)19-11-5-3-4-10(17)6-11/h7-11H,3-6,17H2,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C16H22N4O2/c1-21-14-7-12-13(8-15(14)22-2)20-16(9-18-12)19-11-5-3-4-10(17)6-11/h7-11H,3-6,17H2,1-2H3,(H,19,20)/t10-,11+/m0/s1

AuxInfo 1/1/N:15,16,9,10,11,12,1,2,3,13,14,4,5,6,7,8,19,17,20,18,21,22/F:m/rA:44cCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s3;;s9;s9;;s10s12;s11s12;;;d3s4;s5d8;s13;s8s14;s6s15;s7s16;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s19;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;7.8428,-2.1237,0;8.485,-1.3571,0;6.8533,-1.9471,0;7.1581,-.2391,0;8.1477,-.4157,0;6.5059,-1.0039,0;-1.732,-.005,0;-.8639,-2.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;8.153,1.3343,0;4.9902,-1.8787,0;-.8675,.4975,0;-.8653,-1.5069,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;8.2758,-2.3737,0;7.6713,-2.5933,0;8.9188,-1.1084,0;8.806,-1.7405,0;6.8532,-2.4471,0;6.361,-2.0348,0;6.7266,.0135,0;7.331,.2301,0;8.6404,-.3308,0;6.186,-.6195,0;-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;7.7208,1.5856,0;8.5868,1.583,0;4.9902,-2.3787,0;

Duplicates CHEMBL106014_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106014_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106014_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106014_s0_p0.sdf

Formula	C₁₆H₂₂N₄O₂
MW	302.38
InChIKey	VCHKFHNYXXARNR-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.1021
PSA	82.29
MR	86.4561
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.8982
PM7_Total_Energy_ev	-3596.46911
PM7_Electronic_Energy_ev	-27032.69014
PM7_Dipole_Debye	1.27121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.699
PM7_LUMO_Energy_ev	-1.196
PM7_COSMO_Area_square_ang	331.08
PM7_COSMO_Volue_cubic_ang	365.29
PM7_Electron_Affinity_ev	1.196
PM7_Ionization_Energy_ev	8.699
PM7_Energy_Gap_ev	7.503
PM7_Global_Hardness_ev	3.7515
PM7_Global_Softness_ev	0.2665600426496068
PM7_Chemical_Potential_ev	-4.9475
PM7_Electronigativity_ev	4.9475
PM7_Back_Donation_Energy_ev	-0.937875
PM7_Electrophilicity_ev	3.26239587498334
OPENEYE_Name	(1~{R},3~{S})-~{N}1-(6,7-dimethoxyquinoxalin-2-yl)cyclohexane-1,3-diamine
SMILES	c1c2c(cc(c1OC)OC)nc(cn2)NC3CCCC(C3)N
Canonical_SMILES	COc1cc2nc(cnc2cc1OC)N[C@@H]1CCC[C@@H](C1)N
InChI	1/C16H22N4O2/c1-21-14-7-12-13(8-15(14)22-2)20-16(9-18-12)19-11-5-3-4-10(17)6-11/h7-11H,3-6,17H2,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C16H22N4O2/c1-21-14-7-12-13(8-15(14)22-2)20-16(9-18-12)19-11-5-3-4-10(17)6-11/h7-11H,3-6,17H2,1-2H3,(H,19,20)/t10-,11+/m0/s1
AuxInfo	1/1/N:15,16,9,10,11,12,1,2,3,13,14,4,5,6,7,8,19,17,20,18,21,22/F:m/rA:44cCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s3;;s9;s9;;s10s12;s11s12;;;d3s4;s5d8;s13;s8s14;s6s15;s7s16;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s19;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;7.8428,-2.1237,0;8.485,-1.3571,0;6.8533,-1.9471,0;7.1581,-.2391,0;8.1477,-.4157,0;6.5059,-1.0039,0;-1.732,-.005,0;-.8639,-2.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;8.153,1.3343,0;4.9902,-1.8787,0;-.8675,.4975,0;-.8653,-1.5069,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;8.2758,-2.3737,0;7.6713,-2.5933,0;8.9188,-1.1084,0;8.806,-1.7405,0;6.8532,-2.4471,0;6.361,-2.0348,0;6.7266,.0135,0;7.331,.2301,0;8.6404,-.3308,0;6.186,-.6195,0;-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;7.7208,1.5856,0;8.5868,1.583,0;4.9902,-2.3787,0;
Duplicates	CHEMBL106014_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106014_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106014_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106014_s0_p0.sdf