CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104372_p7 (4541)

Formula C₂₂H₃₂N₅O₃

MW 414.53

InChIKey AZUISCSNVPLGBW-BFFNMJPANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 2.5547

PSA 81.02

MR 125.261

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.54981

PM7_Total_Energy_ev -4943.48316

PM7_Electronic_Energy_ev -42913.70478

PM7_Dipole_Debye 36.73626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.189

PM7_LUMO_Energy_ev -4.241

PM7_COSMO_Area_square_ang 440.25

PM7_COSMO_Volue_cubic_ang 512.39

PM7_Electron_Affinity_ev 4.241

PM7_Ionization_Energy_ev 10.189

PM7_Energy_Gap_ev 5.948

PM7_Global_Hardness_ev 2.974

PM7_Global_Softness_ev 0.3362474781439139

PM7_Chemical_Potential_ev -7.215

PM7_Electronigativity_ev 7.215

PM7_Back_Donation_Energy_ev -0.7435

PM7_Electrophilicity_ev 8.751887188971082

OPENEYE_Name [4-[(6,7-dimethoxyquinoxalin-2-yl)amino]cyclohexyl]-(4-methylpiperazin-4-ium-1-yl)methanone

SMILES c1c2c(cc(c1OC)OC)nc(cn2)NC3CCC(CC3)C(=O)N4CC[NH+](CC4)C

Canonical_SMILES COc1cc2nc(cnc2cc1OC)N[C@@H]1CC[C@H](CC1)C(=O)N1CC[N@H+](CC1)C

InChI 1/C22H31N5O3/c1-26-8-10-27(11-9-26)22(28)15-4-6-16(7-5-15)24-21-14-23-17-12-19(29-2)20(30-3)13-18(17)25-21/h12-16H,4-11H2,1-3H3,(H,24,25)/p+1/fC22H32N5O3/h24,26H/q+1

InChI_3D 1S/C22H31N5O3/c1-26-8-10-27(11-9-26)22(28)15-4-6-16(7-5-15)24-21-14-23-17-12-19(29-2)20(30-3)13-18(17)25-21/h12-16H,4-11H2,1-3H3,(H,24,25)/p+1/t15-,16-

AuxInfo 1/1/N:20,21,22,10,11,12,13,16,17,14,15,1,2,3,18,19,4,5,6,7,8,9,23,27,24,26,25,28,29,30/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s3;;;;s10;s11;;;s14;s15;s9s10s11;s12s13;;;;d3s4;s5d8;s9s14s15;s16s17s20;s8s19;d9;s6s21;s7s22;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;s26;/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;5.6385,-5.7913,0;5.9787,-3.8519,0;4.6517,-4.9696,0;5.3311,-3.0831,0;4.0041,-4.2008,0;6.506,-7.2888,0;7.3691,-5.784,0;7.3778,-7.7889,0;8.241,-6.2841,0;5.6357,-4.7913,0;4.3406,-3.2536,0;8.8496,-8.9329,0;-1.732,-.005,0;-.8639,-2.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;6.5059,-6.2888,0;8.2496,-7.289,0;4.3408,-1.5036,0;4.7739,-6.2937,0;-.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;6.0135,-7.2025,0;6.3359,-7.759,0;7.6891,-5.3998,0;7.046,-5.4025,0;7.0568,-8.1722,0;7.6988,-8.1723,0;8.734,-6.3676,0;8.4098,-5.8134,0;6.1281,-4.8777,0;3.8478,-3.1687,0;8.3799,-9.1044,0;9.3193,-8.7615,0;9.0211,-9.4026,0;-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;8.7416,-7.1998,0;

Duplicates CHEMBL104372_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104372_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104372_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104372_p7.sdf

Formula	C₂₂H₃₂N₅O₃
MW	414.53
InChIKey	AZUISCSNVPLGBW-BFFNMJPANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	2.5547
PSA	81.02
MR	125.261
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.54981
PM7_Total_Energy_ev	-4943.48316
PM7_Electronic_Energy_ev	-42913.70478
PM7_Dipole_Debye	36.73626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.189
PM7_LUMO_Energy_ev	-4.241
PM7_COSMO_Area_square_ang	440.25
PM7_COSMO_Volue_cubic_ang	512.39
PM7_Electron_Affinity_ev	4.241
PM7_Ionization_Energy_ev	10.189
PM7_Energy_Gap_ev	5.948
PM7_Global_Hardness_ev	2.974
PM7_Global_Softness_ev	0.3362474781439139
PM7_Chemical_Potential_ev	-7.215
PM7_Electronigativity_ev	7.215
PM7_Back_Donation_Energy_ev	-0.7435
PM7_Electrophilicity_ev	8.751887188971082
OPENEYE_Name	[4-[(6,7-dimethoxyquinoxalin-2-yl)amino]cyclohexyl]-(4-methylpiperazin-4-ium-1-yl)methanone
SMILES	c1c2c(cc(c1OC)OC)nc(cn2)NC3CCC(CC3)C(=O)N4CC[NH+](CC4)C
Canonical_SMILES	COc1cc2nc(cnc2cc1OC)N[C@@H]1CC[C@H](CC1)C(=O)N1CC[N@H+](CC1)C
InChI	1/C22H31N5O3/c1-26-8-10-27(11-9-26)22(28)15-4-6-16(7-5-15)24-21-14-23-17-12-19(29-2)20(30-3)13-18(17)25-21/h12-16H,4-11H2,1-3H3,(H,24,25)/p+1/fC22H32N5O3/h24,26H/q+1
InChI_3D	1S/C22H31N5O3/c1-26-8-10-27(11-9-26)22(28)15-4-6-16(7-5-15)24-21-14-23-17-12-19(29-2)20(30-3)13-18(17)25-21/h12-16H,4-11H2,1-3H3,(H,24,25)/p+1/t15-,16-
AuxInfo	1/1/N:20,21,22,10,11,12,13,16,17,14,15,1,2,3,18,19,4,5,6,7,8,9,23,27,24,26,25,28,29,30/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;s3;;;;s10;s11;;;s14;s15;s9s10s11;s12s13;;;;d3s4;s5d8;s9s14s15;s16s17s20;s8s19;d9;s6s21;s7s22;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;s26;/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;5.6385,-5.7913,0;5.9787,-3.8519,0;4.6517,-4.9696,0;5.3311,-3.0831,0;4.0041,-4.2008,0;6.506,-7.2888,0;7.3691,-5.784,0;7.3778,-7.7889,0;8.241,-6.2841,0;5.6357,-4.7913,0;4.3406,-3.2536,0;8.8496,-8.9329,0;-1.732,-.005,0;-.8639,-2.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;6.5059,-6.2888,0;8.2496,-7.289,0;4.3408,-1.5036,0;4.7739,-6.2937,0;-.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;6.0135,-7.2025,0;6.3359,-7.759,0;7.6891,-5.3998,0;7.046,-5.4025,0;7.0568,-8.1722,0;7.6988,-8.1723,0;8.734,-6.3676,0;8.4098,-5.8134,0;6.1281,-4.8777,0;3.8478,-3.1687,0;8.3799,-9.1044,0;9.3193,-8.7615,0;9.0211,-9.4026,0;-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;8.7416,-7.1998,0;
Duplicates	CHEMBL104372_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104372_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104372_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104372_p7.sdf