CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104372_p0 (4540)

Formula C₂₂H₃₁N₅O₃

MW 413.52

InChIKey AZUISCSNVPLGBW-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 2.3405

PSA 79.82

MR 124.299

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.16648

PM7_Total_Energy_ev -4936.48208

PM7_Electronic_Energy_ev -42419.11465

PM7_Dipole_Debye 4.14016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.647

PM7_LUMO_Energy_ev -1.192

PM7_COSMO_Area_square_ang 438.45

PM7_COSMO_Volue_cubic_ang 506.93

PM7_Electron_Affinity_ev 1.192

PM7_Ionization_Energy_ev 8.647

PM7_Energy_Gap_ev 7.455

PM7_Global_Hardness_ev 3.7275

PM7_Global_Softness_ev 0.2682763246143528

PM7_Chemical_Potential_ev -4.9195

PM7_Electronigativity_ev 4.9195

PM7_Back_Donation_Energy_ev -0.931875

PM7_Electrophilicity_ev 3.2463420858484238

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

SMILES c1c2c(cc(c1OC)OC)nc(cn2)NC3CCC(CC3)C(=O)N4CCN(CC4)C

Canonical_SMILES COc1cc2nc(cnc2cc1OC)N[C@@H]1CC[C@H](CC1)C(=O)N1CCN(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)/f/h24H

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)/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:61nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;9.3537,-.1116,0;7.1934,-1.7486,0;7.4982,-.0406,0;6.2038,-1.572,0;6.5086,.136,0;10.2124,-1.6143,0;11.0844,-.1145,0;11.0813,-2.1195,0;11.9533,-.6197,0;7.8355,-.982,0;5.8564,-.6288,0;12.8205,-2.1273,0;-1.732,-.005,0;-.8639,-2.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;10.2182,-.6143,0;11.9561,-1.6247,0;4.3408,-1.5036,0;9.3568,.8884,0;-.8675,.4975,0;-.8653,-1.5069,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;7.6263,-1.9987,0;7.0218,-2.2183,0;7.4997,.4594,0;7.9909,.0443,0;6.2037,-2.072,0;5.7116,-1.6597,0;6.0771,.3886,0;6.6815,.6052,0;9.7205,-1.525,0;10.0395,-2.0834,0;11.4066,.2678,0;10.7635,.2689,0;10.758,-2.5009,0;11.4001,-2.5047,0;12.4458,-.7062,0;12.1248,-.1501,0;8.1565,-1.3654,0;5.5366,-.2445,0;12.5692,-2.5596,0;13.0719,-1.6951,0;13.2528,-2.3786,0;-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;

Duplicates CHEMBL104372_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104372_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104372_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104372_p0.sdf

Formula	C₂₂H₃₁N₅O₃
MW	413.52
InChIKey	AZUISCSNVPLGBW-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	2.3405
PSA	79.82
MR	124.299
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.16648
PM7_Total_Energy_ev	-4936.48208
PM7_Electronic_Energy_ev	-42419.11465
PM7_Dipole_Debye	4.14016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.647
PM7_LUMO_Energy_ev	-1.192
PM7_COSMO_Area_square_ang	438.45
PM7_COSMO_Volue_cubic_ang	506.93
PM7_Electron_Affinity_ev	1.192
PM7_Ionization_Energy_ev	8.647
PM7_Energy_Gap_ev	7.455
PM7_Global_Hardness_ev	3.7275
PM7_Global_Softness_ev	0.2682763246143528
PM7_Chemical_Potential_ev	-4.9195
PM7_Electronigativity_ev	4.9195
PM7_Back_Donation_Energy_ev	-0.931875
PM7_Electrophilicity_ev	3.2463420858484238
OPENEYE_Name	[4-[(6,7-dimethoxyquinoxalin-2-yl)amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone
SMILES	c1c2c(cc(c1OC)OC)nc(cn2)NC3CCC(CC3)C(=O)N4CCN(CC4)C
Canonical_SMILES	COc1cc2nc(cnc2cc1OC)N[C@@H]1CC[C@H](CC1)C(=O)N1CCN(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)/f/h24H
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)/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:61nCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;9.3537,-.1116,0;7.1934,-1.7486,0;7.4982,-.0406,0;6.2038,-1.572,0;6.5086,.136,0;10.2124,-1.6143,0;11.0844,-.1145,0;11.0813,-2.1195,0;11.9533,-.6197,0;7.8355,-.982,0;5.8564,-.6288,0;12.8205,-2.1273,0;-1.732,-.005,0;-.8639,-2.5069,0;2.6012,.5067,0;2.6038,-1.5046,0;10.2182,-.6143,0;11.9561,-1.6247,0;4.3408,-1.5036,0;9.3568,.8884,0;-.8675,.4975,0;-.8653,-1.5069,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;7.6263,-1.9987,0;7.0218,-2.2183,0;7.4997,.4594,0;7.9909,.0443,0;6.2037,-2.072,0;5.7116,-1.6597,0;6.0771,.3886,0;6.6815,.6052,0;9.7205,-1.525,0;10.0395,-2.0834,0;11.4066,.2678,0;10.7635,.2689,0;10.758,-2.5009,0;11.4001,-2.5047,0;12.4458,-.7062,0;12.1248,-.1501,0;8.1565,-1.3654,0;5.5366,-.2445,0;12.5692,-2.5596,0;13.0719,-1.6951,0;13.2528,-2.3786,0;-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;
Duplicates	CHEMBL104372_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104372_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104372_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104372_p0.sdf