CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101913_m2_s0_p0_t0 (2060)

Formula C₂₁H₂₅N₆O

MW 377.47

InChIKey FWOJZQKPNOTDMQ-HBPVFZMJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.28

logP 3.1533

PSA 70.05

MR 116.318

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 263.31419

PM7_Total_Energy_ev -4319.42081

PM7_Electronic_Energy_ev -34358.49453

PM7_Dipole_Debye 23.09208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.513

PM7_LUMO_Energy_ev -4.936

PM7_COSMO_Area_square_ang 416.85

PM7_COSMO_Volue_cubic_ang 461.24

PM7_Electron_Affinity_ev 4.936

PM7_Ionization_Energy_ev 10.513

PM7_Energy_Gap_ev 5.577

PM7_Global_Hardness_ev 2.7885

PM7_Global_Softness_ev 0.3586157432311278

PM7_Chemical_Potential_ev -7.7245

PM7_Electronigativity_ev 7.7245

PM7_Back_Donation_Energy_ev -0.697125

PM7_Electrophilicity_ev 10.698924197597275

OPENEYE_Name ~{N}-[(~{E})-[4-(1,6-dimethylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]morpholine-4-carboxamidine

SMILES c1cc(ccc1C2=[N+](C3=CC=C(C=N3=C2)C)C)C=NNC(=N)N4CCOCC4

Canonical_SMILES Cc1ccc2n(c1)cc(n2C)c1ccc(cc1)/C=N/NC(=N)N1CCOCC1

InChI 1/C21H24N6O/c1-16-3-8-20-25(2)19(15-27(20)14-16)18-6-4-17(5-7-18)13-23-24-21(22)26-9-11-28-12-10-26/h3-8,13-15,22H,9-12H2,1-2H3/p+1/fC21H25N6O/h24H/q+1

InChI_3D 1S/C21H25N6O/c1-16-3-8-20-25(2)19(15-27(20)14-16)18-6-4-17(5-7-18)13-23-24-21(22)26-9-11-28-12-10-26/h3-8,13-15H,9-12H2,1-2H3,(H2,22,24)/b23-13+

AuxInfo 1/5/N:20,21,7,3,4,1,2,8,16,17,18,19,14,10,9,12,6,5,11,13,15,22,23,27,26,24,25,28/E:(4,5)(6,7)(9,10)(11,12)/F:m/E:m/CRV:27.5/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;;s5s9;d7s10;d8;s6;;;;s16;s17;s12;;w15;w14;s15s16s17;d9d10s13;d11s13s21;s15s23;s18s19;s1;s2;s3;s4;s7;s8;s9;s10;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s27;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;6.2962,-.5034,0;;.868,.5079,0;2.6938,-1.3184,0;.868,-1.5037,0;3.2858,-.5036,0;0,-1.0058,0;1.736,0,0;7.2962,-.5034,0;9.2961,1.2288,0;10.7935,2.0964,0;10.7937,.3614,0;11.7987,2.0964,0;11.7989,.3614,0;-.8653,-1.507,0;3.0029,1.262,0;8.796,2.0948,0;7.7962,.3627,0;10.2961,1.2289,0;1.736,-1.0071,0;2.6938,.311,0;8.7962,.3627,0;12.3065,1.229,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;.868,1.0079,0;2.8483,-1.7939,0;.8677,-2.0037,0;7.5462,-.9364,0;10.3234,2.2665,0;10.8799,2.5889,0;10.88,-.1311,0;10.3235,.1913,0;11.7109,2.5887,0;12.2679,2.2693,0;12.268,.1886,0;11.7111,-.1308,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;8.296,2.0948,0;9.0462,-.0703,0;

Duplicates CHEMBL101913_m2_s0_p0_t0;CHEMBL1626591_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101913_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101913_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101913_m2_s0_p0_t0.sdf

Formula	C₂₁H₂₅N₆O
MW	377.47
InChIKey	FWOJZQKPNOTDMQ-HBPVFZMJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.28
logP	3.1533
PSA	70.05
MR	116.318
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	263.31419
PM7_Total_Energy_ev	-4319.42081
PM7_Electronic_Energy_ev	-34358.49453
PM7_Dipole_Debye	23.09208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.513
PM7_LUMO_Energy_ev	-4.936
PM7_COSMO_Area_square_ang	416.85
PM7_COSMO_Volue_cubic_ang	461.24
PM7_Electron_Affinity_ev	4.936
PM7_Ionization_Energy_ev	10.513
PM7_Energy_Gap_ev	5.577
PM7_Global_Hardness_ev	2.7885
PM7_Global_Softness_ev	0.3586157432311278
PM7_Chemical_Potential_ev	-7.7245
PM7_Electronigativity_ev	7.7245
PM7_Back_Donation_Energy_ev	-0.697125
PM7_Electrophilicity_ev	10.698924197597275
OPENEYE_Name	~{N}-[(~{E})-[4-(1,6-dimethylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]morpholine-4-carboxamidine
SMILES	c1cc(ccc1C2=[N+](C3=CC=C(C=N3=C2)C)C)C=NNC(=N)N4CCOCC4
Canonical_SMILES	Cc1ccc2n(c1)cc(n2C)c1ccc(cc1)/C=N/NC(=N)N1CCOCC1
InChI	1/C21H24N6O/c1-16-3-8-20-25(2)19(15-27(20)14-16)18-6-4-17(5-7-18)13-23-24-21(22)26-9-11-28-12-10-26/h3-8,13-15,22H,9-12H2,1-2H3/p+1/fC21H25N6O/h24H/q+1
InChI_3D	1S/C21H25N6O/c1-16-3-8-20-25(2)19(15-27(20)14-16)18-6-4-17(5-7-18)13-23-24-21(22)26-9-11-28-12-10-26/h3-8,13-15H,9-12H2,1-2H3,(H2,22,24)/b23-13+
AuxInfo	1/5/N:20,21,7,3,4,1,2,8,16,17,18,19,14,10,9,12,6,5,11,13,15,22,23,27,26,24,25,28/E:(4,5)(6,7)(9,10)(11,12)/F:m/E:m/CRV:27.5/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;;s5s9;d7s10;d8;s6;;;;s16;s17;s12;;w15;w14;s15s16s17;d9d10s13;d11s13s21;s15s23;s18s19;s1;s2;s3;s4;s7;s8;s9;s10;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s27;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;6.2962,-.5034,0;;.868,.5079,0;2.6938,-1.3184,0;.868,-1.5037,0;3.2858,-.5036,0;0,-1.0058,0;1.736,0,0;7.2962,-.5034,0;9.2961,1.2288,0;10.7935,2.0964,0;10.7937,.3614,0;11.7987,2.0964,0;11.7989,.3614,0;-.8653,-1.507,0;3.0029,1.262,0;8.796,2.0948,0;7.7962,.3627,0;10.2961,1.2289,0;1.736,-1.0071,0;2.6938,.311,0;8.7962,.3627,0;12.3065,1.229,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;-.4337,.2487,0;.868,1.0079,0;2.8483,-1.7939,0;.8677,-2.0037,0;7.5462,-.9364,0;10.3234,2.2665,0;10.8799,2.5889,0;10.88,-.1311,0;10.3235,.1913,0;11.7109,2.5887,0;12.2679,2.2693,0;12.268,.1886,0;11.7111,-.1308,0;-.6147,-1.9397,0;-1.298,-1.7576,0;-1.1159,-1.0744,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;8.296,2.0948,0;9.0462,-.0703,0;
Duplicates	CHEMBL101913_m2_s0_p0_t0;CHEMBL1626591_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101913_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101913_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101913_m2_s0_p0_t0.sdf