CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193543_p7 (2536047)

Formula C₂₁H₂₇N₆O

MW 379.48

InChIKey SWJBOCUIFVQHBW-NRLSBVTKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 2.39218

PSA 86.35

MR 116.012

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 196.98209

PM7_Total_Energy_ev -4348.9271

PM7_Electronic_Energy_ev -37537.62659

PM7_Dipole_Debye 34.03326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.092

PM7_LUMO_Energy_ev -4.16

PM7_COSMO_Area_square_ang 409.46

PM7_COSMO_Volue_cubic_ang 474.49

PM7_Electron_Affinity_ev 4.16

PM7_Ionization_Energy_ev 10.092

PM7_Energy_Gap_ev 5.932

PM7_Global_Hardness_ev 2.966

PM7_Global_Softness_ev 0.33715441672285906

PM7_Chemical_Potential_ev -7.126

PM7_Electronigativity_ev 7.126

PM7_Back_Donation_Energy_ev -0.7415

PM7_Electrophilicity_ev 8.560329737019554

OPENEYE_Name (3~{R},4~{R})-1-(8-cyanoquinoxalin-5-yl)-4-methyl-~{N}-(1-methylpiperidin-1-ium-4-yl)pyrrolidine-3-carboxamide

SMILES C(#N)c1ccc(c2c1nccn2)N3CC(C(C3)C)C(=O)NC4CC[NH+](CC4)C

Canonical_SMILES N#Cc1ccc(c2c1nccn2)N1C[C@@H]([C@H](C1)C(=O)N[C@@H]1CC[N@H+](CC1)C)C

InChI 1/C21H26N6O/c1-14-12-27(13-17(14)21(28)25-16-5-9-26(2)10-6-16)18-4-3-15(11-22)19-20(18)24-8-7-23-19/h3-4,7-8,14,16-17H,5-6,9-10,12-13H2,1-2H3,(H,25,28)/p+1/fC21H27N6O/h25-26H/q+1

InChI_3D 1S/C21H26N6O/c1-14-12-27(13-17(14)21(28)25-16-5-9-26(2)10-6-16)18-4-3-15(11-22)19-20(18)24-8-7-23-19/h3-4,7-8,14,16-17H,5-6,9-10,12-13H2,1-2H3,(H,25,28)/p+1/t14-,17-/m0/s1

AuxInfo 1/1/N:20,21,2,3,11,12,4,5,13,14,1,16,15,18,6,19,17,9,7,8,10,22,23,24,27,26,25,28/E:(5,6)(9,10)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s4;s1s2;d6;s7;s3d8;;;;s11;s12;;;s10s15;s16s17;s11s12;s18;;t1;d4s7;d5s8;s9s15s16;s13s14s21;s10s19;d10;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s27;s26;/rC:.8679,1.5078,0;;0,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;.8679,.5078,0;1.7358,0,0;1.7371,-1.0057,0;.8679,-1.5035,0;1.1909,-5.7863,0;1.3819,-9.0112,0;2.8192,-8.0394,0;1.9449,-9.8439,0;3.3822,-8.8721,0;1.6756,-3.0933,0;.0558,-3.0953,0;1.3702,-4.0455,0;.3687,-4.0467,0;1.8219,-8.1132,0;-1.342,-4.4154,0;2.7635,-11.5189,0;.8679,2.5078,0;2.6012,.5067,0;2.6038,-1.5046,0;.8676,-2.5035,0;2.9479,-9.7786,0;2.0012,-6.3724,0;.2782,-6.1949,0;-.4337,.2487,0;-.4327,-1.2563,0;3.9064,.2523,0;3.9078,-1.2536,0;.9776,-8.717,0;1.0223,-9.3586,0;3.2755,-7.8351,0;2.6967,-7.5546,0;1.488,-10.0469,0;2.0645,-10.3294,0;3.7882,-9.164,0;3.7408,-8.5237,0;2.1327,-3.2959,0;1.9257,-2.6604,0;-.1952,-2.6628,0;-.4004,-3.3,0;1.8596,-4.148,0;.422,-4.5439,0;1.3412,-7.9754,0;-1.4473,-3.9266,0;-1.2367,-4.9041,0;-1.8308,-4.5207,0;2.2663,-11.4662,0;3.2607,-11.5716,0;2.7108,-12.0161,0;2.4575,-6.1681,0;3.429,-9.915,0;

Duplicates CHEMBL5193543_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193543_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193543_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193543_p7.sdf

Formula	C₂₁H₂₇N₆O
MW	379.48
InChIKey	SWJBOCUIFVQHBW-NRLSBVTKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	2.39218
PSA	86.35
MR	116.012
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	196.98209
PM7_Total_Energy_ev	-4348.9271
PM7_Electronic_Energy_ev	-37537.62659
PM7_Dipole_Debye	34.03326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.092
PM7_LUMO_Energy_ev	-4.16
PM7_COSMO_Area_square_ang	409.46
PM7_COSMO_Volue_cubic_ang	474.49
PM7_Electron_Affinity_ev	4.16
PM7_Ionization_Energy_ev	10.092
PM7_Energy_Gap_ev	5.932
PM7_Global_Hardness_ev	2.966
PM7_Global_Softness_ev	0.33715441672285906
PM7_Chemical_Potential_ev	-7.126
PM7_Electronigativity_ev	7.126
PM7_Back_Donation_Energy_ev	-0.7415
PM7_Electrophilicity_ev	8.560329737019554
OPENEYE_Name	(3~{R},4~{R})-1-(8-cyanoquinoxalin-5-yl)-4-methyl-~{N}-(1-methylpiperidin-1-ium-4-yl)pyrrolidine-3-carboxamide
SMILES	C(#N)c1ccc(c2c1nccn2)N3CC(C(C3)C)C(=O)NC4CC[NH+](CC4)C
Canonical_SMILES	N#Cc1ccc(c2c1nccn2)N1C[C@@H]([C@H](C1)C(=O)N[C@@H]1CC[N@H+](CC1)C)C
InChI	1/C21H26N6O/c1-14-12-27(13-17(14)21(28)25-16-5-9-26(2)10-6-16)18-4-3-15(11-22)19-20(18)24-8-7-23-19/h3-4,7-8,14,16-17H,5-6,9-10,12-13H2,1-2H3,(H,25,28)/p+1/fC21H27N6O/h25-26H/q+1
InChI_3D	1S/C21H26N6O/c1-14-12-27(13-17(14)21(28)25-16-5-9-26(2)10-6-16)18-4-3-15(11-22)19-20(18)24-8-7-23-19/h3-4,7-8,14,16-17H,5-6,9-10,12-13H2,1-2H3,(H,25,28)/p+1/t14-,17-/m0/s1
AuxInfo	1/1/N:20,21,2,3,11,12,4,5,13,14,1,16,15,18,6,19,17,9,7,8,10,22,23,24,27,26,25,28/E:(5,6)(9,10)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s4;s1s2;d6;s7;s3d8;;;;s11;s12;;;s10s15;s16s17;s11s12;s18;;t1;d4s7;d5s8;s9s15s16;s13s14s21;s10s19;d10;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s27;s26;/rC:.8679,1.5078,0;;0,-1.0057,0;3.4735,.0022,0;3.4748,-1.0035,0;.8679,.5078,0;1.7358,0,0;1.7371,-1.0057,0;.8679,-1.5035,0;1.1909,-5.7863,0;1.3819,-9.0112,0;2.8192,-8.0394,0;1.9449,-9.8439,0;3.3822,-8.8721,0;1.6756,-3.0933,0;.0558,-3.0953,0;1.3702,-4.0455,0;.3687,-4.0467,0;1.8219,-8.1132,0;-1.342,-4.4154,0;2.7635,-11.5189,0;.8679,2.5078,0;2.6012,.5067,0;2.6038,-1.5046,0;.8676,-2.5035,0;2.9479,-9.7786,0;2.0012,-6.3724,0;.2782,-6.1949,0;-.4337,.2487,0;-.4327,-1.2563,0;3.9064,.2523,0;3.9078,-1.2536,0;.9776,-8.717,0;1.0223,-9.3586,0;3.2755,-7.8351,0;2.6967,-7.5546,0;1.488,-10.0469,0;2.0645,-10.3294,0;3.7882,-9.164,0;3.7408,-8.5237,0;2.1327,-3.2959,0;1.9257,-2.6604,0;-.1952,-2.6628,0;-.4004,-3.3,0;1.8596,-4.148,0;.422,-4.5439,0;1.3412,-7.9754,0;-1.4473,-3.9266,0;-1.2367,-4.9041,0;-1.8308,-4.5207,0;2.2663,-11.4662,0;3.2607,-11.5716,0;2.7108,-12.0161,0;2.4575,-6.1681,0;3.429,-9.915,0;
Duplicates	CHEMBL5193543_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193543_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193543_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193543_p7.sdf