CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105375_m2_s0_p0_t0 (5578)

Formula C₂₁H₂₅N₆O

MW 377.47

InChIKey KTVXHPKHYFNBJX-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.15

logP 3.5205

PSA 70.05

MR 115.81

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 278.57124

PM7_Total_Energy_ev -4318.78197

PM7_Electronic_Energy_ev -33915.23419

PM7_Dipole_Debye 26.41992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.865

PM7_LUMO_Energy_ev -5.211

PM7_COSMO_Area_square_ang 423.65

PM7_COSMO_Volue_cubic_ang 464.9

PM7_Electron_Affinity_ev 5.211

PM7_Ionization_Energy_ev 9.865

PM7_Energy_Gap_ev 4.654

PM7_Global_Hardness_ev 2.327

PM7_Global_Softness_ev 0.42973785990545765

PM7_Chemical_Potential_ev -7.538

PM7_Electronigativity_ev 7.538

PM7_Back_Donation_Energy_ev -0.58175

PM7_Electrophilicity_ev 12.209162870648905

OPENEYE_Name ~{N}-[(~{E})-[4-[(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)methoxy]phenyl]methyleneamino]pyrrolidine-1-carboxamidine

SMILES c1cc(ccc1C=NNC(=N)N2CCCC2)OCC3=[N+](C4=CC=CC=N4=C3)C

Canonical_SMILES N=C(N1CCCC1)N/N=C/c1ccc(cc1)OCc1cn2c(n1C)cccc2

InChI 1/C21H25N6O/c1-25-18(15-27-13-3-2-6-20(25)27)16-28-19-9-7-17(8-10-19)14-23-24-21(22)26-11-4-5-12-26/h2-3,6-10,13-15H,4-5,11-12,16H2,1H3,(H2,22,24)/q+1/f/h22,24H

InChI_3D 1S/C21H25N6O/c1-25-18(15-27-13-3-2-6-20(25)27)16-28-19-9-7-17(8-10-19)14-23-24-21(22)26-11-4-5-12-26/h2-3,6-10,13-15H,4-5,11-12,16H2,1H3,(H2,22,24)/b23-14+

AuxInfo 1/1/N:20,7,8,16,17,9,1,2,3,4,18,19,10,14,11,21,5,13,6,12,15,22,23,27,26,24,25,28/E:(4,5)(7,8)(9,10)(11,12)/F:m/E:m/CRV:25+1,27.5/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;;d9;s11;s5;;;s16;s16;s17;;s13;w15;w14;s15s18s19;d10d11s12;s12d13s20;s15s23;s6s21;s1;s2;s3;s4;s7;s8;s9;s10;s11;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s27;/rC:5.7911,-3.1134,0;7.2936,-2.2459,0;5.2885,-2.2429,0;6.791,-1.3754,0;6.7912,-3.1105,0;5.7859,-1.3695,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.6938,-1.3184,0;1.736,0,0;3.2858,-.5036,0;7.2912,-3.9765,0;9.7913,-4.8424,0;10.6266,-7.2952,0;11.4946,-6.7957,0;9.8862,-6.6231,0;11.2902,-5.8152,0;3.0029,1.262,0;4.2858,-.5035,0;10.2912,-3.9763,0;8.2912,-3.9764,0;10.2913,-5.7084,0;1.736,-1.0071,0;2.6938,.311,0;8.7913,-4.8424,0;5.2858,-.5035,0;5.5418,-3.5468,0;7.7936,-2.2465,0;4.7885,-2.2444,0;7.0422,-.9431,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.8483,-1.7939,0;7.0412,-4.4095,0;10.9195,-7.7004,0;10.2539,-7.6285,0;11.9706,-6.6427,0;11.697,-7.2529,0;9.5915,-7.027,0;9.4532,-6.373,0;11.2915,-5.3152,0;11.7876,-5.7646,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;4.2858,-.0035,0;4.2858,-1.0035,0;10.0412,-3.5433,0;8.5413,-5.2754,0;

Duplicates CHEMBL105375_m2_s0_p0_t0;CHEMBL1626835_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105375_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105375_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105375_m2_s0_p0_t0.sdf

Formula	C₂₁H₂₅N₆O
MW	377.47
InChIKey	KTVXHPKHYFNBJX-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.15
logP	3.5205
PSA	70.05
MR	115.81
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	278.57124
PM7_Total_Energy_ev	-4318.78197
PM7_Electronic_Energy_ev	-33915.23419
PM7_Dipole_Debye	26.41992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.865
PM7_LUMO_Energy_ev	-5.211
PM7_COSMO_Area_square_ang	423.65
PM7_COSMO_Volue_cubic_ang	464.9
PM7_Electron_Affinity_ev	5.211
PM7_Ionization_Energy_ev	9.865
PM7_Energy_Gap_ev	4.654
PM7_Global_Hardness_ev	2.327
PM7_Global_Softness_ev	0.42973785990545765
PM7_Chemical_Potential_ev	-7.538
PM7_Electronigativity_ev	7.538
PM7_Back_Donation_Energy_ev	-0.58175
PM7_Electrophilicity_ev	12.209162870648905
OPENEYE_Name	~{N}-[(~{E})-[4-[(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)methoxy]phenyl]methyleneamino]pyrrolidine-1-carboxamidine
SMILES	c1cc(ccc1C=NNC(=N)N2CCCC2)OCC3=[N+](C4=CC=CC=N4=C3)C
Canonical_SMILES	N=C(N1CCCC1)N/N=C/c1ccc(cc1)OCc1cn2c(n1C)cccc2
InChI	1/C21H25N6O/c1-25-18(15-27-13-3-2-6-20(25)27)16-28-19-9-7-17(8-10-19)14-23-24-21(22)26-11-4-5-12-26/h2-3,6-10,13-15H,4-5,11-12,16H2,1H3,(H2,22,24)/q+1/f/h22,24H
InChI_3D	1S/C21H25N6O/c1-25-18(15-27-13-3-2-6-20(25)27)16-28-19-9-7-17(8-10-19)14-23-24-21(22)26-11-4-5-12-26/h2-3,6-10,13-15H,4-5,11-12,16H2,1H3,(H2,22,24)/b23-14+
AuxInfo	1/1/N:20,7,8,16,17,9,1,2,3,4,18,19,10,14,11,21,5,13,6,12,15,22,23,27,26,24,25,28/E:(4,5)(7,8)(9,10)(11,12)/F:m/E:m/CRV:25+1,27.5/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s8;;d9;s11;s5;;;s16;s16;s17;;s13;w15;w14;s15s18s19;d10d11s12;s12d13s20;s15s23;s6s21;s1;s2;s3;s4;s7;s8;s9;s10;s11;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s27;/rC:5.7911,-3.1134,0;7.2936,-2.2459,0;5.2885,-2.2429,0;6.791,-1.3754,0;6.7912,-3.1105,0;5.7859,-1.3695,0;;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;2.6938,-1.3184,0;1.736,0,0;3.2858,-.5036,0;7.2912,-3.9765,0;9.7913,-4.8424,0;10.6266,-7.2952,0;11.4946,-6.7957,0;9.8862,-6.6231,0;11.2902,-5.8152,0;3.0029,1.262,0;4.2858,-.5035,0;10.2912,-3.9763,0;8.2912,-3.9764,0;10.2913,-5.7084,0;1.736,-1.0071,0;2.6938,.311,0;8.7913,-4.8424,0;5.2858,-.5035,0;5.5418,-3.5468,0;7.7936,-2.2465,0;4.7885,-2.2444,0;7.0422,-.9431,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;2.8483,-1.7939,0;7.0412,-4.4095,0;10.9195,-7.7004,0;10.2539,-7.6285,0;11.9706,-6.6427,0;11.697,-7.2529,0;9.5915,-7.027,0;9.4532,-6.373,0;11.2915,-5.3152,0;11.7876,-5.7646,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;4.2858,-.0035,0;4.2858,-1.0035,0;10.0412,-3.5433,0;8.5413,-5.2754,0;
Duplicates	CHEMBL105375_m2_s0_p0_t0;CHEMBL1626835_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105375_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105375_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105375_m2_s0_p0_t0.sdf