CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102488_m2_s0_p0_t0 (2635)

Formula C₂₂H₂₃N₆O

MW 387.46

InChIKey YQZZFZNSSAPFEQ-CFRIXRLJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.12

logP 4.9095

PSA 82.75

MR 115.511

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 306.18069

PM7_Total_Energy_ev -4413.98922

PM7_Electronic_Energy_ev -34480.52002

PM7_Dipole_Debye 26.01337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.596

PM7_LUMO_Energy_ev -4.564

PM7_COSMO_Area_square_ang 432.21

PM7_COSMO_Volue_cubic_ang 474.85

PM7_Electron_Affinity_ev 4.564

PM7_Ionization_Energy_ev 10.596

PM7_Energy_Gap_ev 6.032

PM7_Global_Hardness_ev 3.016

PM7_Global_Softness_ev 0.33156498673740054

PM7_Chemical_Potential_ev -7.58

PM7_Electronigativity_ev 7.58

PM7_Back_Donation_Energy_ev -0.754

PM7_Electrophilicity_ev 9.52526525198939

OPENEYE_Name 1-[(1~{S})-1-(2-furyl)ethyl]-3-[(~{E})-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]guanidine

SMILES c1cc(oc1)C(C)NC(=N)NN=Cc2ccc(cc2)C3=[N+](C4=N(=C3)C=CC=C4)C

Canonical_SMILES N=C(N[C@H](c1ccco1)C)N/N=C/c1ccc(cc1)c1cn2c(n1C)cccc2

InChI 1/C22H22N6O/c1-16(20-6-5-13-29-20)25-22(23)26-24-14-17-8-10-18(11-9-17)19-15-28-12-4-3-7-21(28)27(19)2/h3-16H,1-2H3,(H2,23,25)/p+1/fC22H23N6O/h23,25-26H/q+1

InChI_3D 1S/C22H23N6O/c1-16(20-6-5-13-29-20)25-22(23)26-24-14-17-8-10-18(11-9-17)19-15-28-12-4-3-7-21(28)27(19)2/h3-16H,1-2H3,(H3,23,25,26)/b24-14+/t16-/m0/s1

AuxInfo 1/5/N:20,21,11,13,1,6,12,4,5,2,3,14,7,18,15,22,9,8,16,10,17,19,23,24,27,28,26,25,29/E:(8,9)(10,11)/F:m/E:m/CRV:28.5/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;;d11;s11;d13;;s8s15;s12;s9;;;;s10s20;w19;w18;s14d15d17;d16s17s21;s19s22;s19s24;s7s10;s1;s2;s3;s4;s5;s6;s7;s11;s12;s13;s14;s15;s18;s20;s20;s20;s21;s21;s21;s22;s23;s27;s28;/rC:13.2487,1.2582,0;4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;12.5775,2.0015,0;12.7477,.3928,0;4.2858,-.5035,0;6.2962,-.5034,0;11.6621,1.595,0;;.868,.5079,0;0,-1.0058,0;.868,-1.5037,0;2.6938,-1.3184,0;3.2858,-.5036,0;1.736,0,0;7.2962,-.5034,0;9.2961,1.2288,0;9.93,2.5949,0;3.2346,1.9753,0;10.796,2.0949,0;8.796,2.0948,0;7.7961,.3627,0;1.736,-1.0071,0;2.6938,.311,0;10.2961,1.2289,0;8.7961,.3627,0;11.7682,.596,0;13.7459,1.3105,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;12.6813,2.4906,0;12.9519,-.0636,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;.8677,-2.0037,0;2.8483,-1.7939,0;7.5462,-.9364,0;9.68,2.1618,0;10.18,3.0279,0;9.497,2.8448,0;2.7591,2.1299,0;3.7102,1.8208,0;3.3892,2.4509,0;11.046,2.5279,0;8.296,2.0948,0;10.5461,.7959,0;9.0462,-.0703,0;

Duplicates CHEMBL102488_m2_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102488_m2_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102488_m2_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102488_m2_s0_p0_t0.sdf

Formula	C₂₂H₂₃N₆O
MW	387.46
InChIKey	YQZZFZNSSAPFEQ-CFRIXRLJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.12
logP	4.9095
PSA	82.75
MR	115.511
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	306.18069
PM7_Total_Energy_ev	-4413.98922
PM7_Electronic_Energy_ev	-34480.52002
PM7_Dipole_Debye	26.01337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.596
PM7_LUMO_Energy_ev	-4.564
PM7_COSMO_Area_square_ang	432.21
PM7_COSMO_Volue_cubic_ang	474.85
PM7_Electron_Affinity_ev	4.564
PM7_Ionization_Energy_ev	10.596
PM7_Energy_Gap_ev	6.032
PM7_Global_Hardness_ev	3.016
PM7_Global_Softness_ev	0.33156498673740054
PM7_Chemical_Potential_ev	-7.58
PM7_Electronigativity_ev	7.58
PM7_Back_Donation_Energy_ev	-0.754
PM7_Electrophilicity_ev	9.52526525198939
OPENEYE_Name	1-[(1~{S})-1-(2-furyl)ethyl]-3-[(~{E})-[4-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)phenyl]methyleneamino]guanidine
SMILES	c1cc(oc1)C(C)NC(=N)NN=Cc2ccc(cc2)C3=[N+](C4=N(=C3)C=CC=C4)C
Canonical_SMILES	N=C(N[C@H](c1ccco1)C)N/N=C/c1ccc(cc1)c1cn2c(n1C)cccc2
InChI	1/C22H22N6O/c1-16(20-6-5-13-29-20)25-22(23)26-24-14-17-8-10-18(11-9-17)19-15-28-12-4-3-7-21(28)27(19)2/h3-16H,1-2H3,(H2,23,25)/p+1/fC22H23N6O/h23,25-26H/q+1
InChI_3D	1S/C22H23N6O/c1-16(20-6-5-13-29-20)25-22(23)26-24-14-17-8-10-18(11-9-17)19-15-28-12-4-3-7-21(28)27(19)2/h3-16H,1-2H3,(H3,23,25,26)/b24-14+/t16-/m0/s1
AuxInfo	1/5/N:20,21,11,13,1,6,12,4,5,2,3,14,7,18,15,22,9,8,16,10,17,19,23,24,27,28,26,25,29/E:(8,9)(10,11)/F:m/E:m/CRV:28.5/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6;;d11;s11;d13;;s8s15;s12;s9;;;;s10s20;w19;w18;s14d15d17;d16s17s21;s19s22;s19s24;s7s10;s1;s2;s3;s4;s5;s6;s7;s11;s12;s13;s14;s15;s18;s20;s20;s20;s21;s21;s21;s22;s23;s27;s28;/rC:13.2487,1.2582,0;4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;12.5775,2.0015,0;12.7477,.3928,0;4.2858,-.5035,0;6.2962,-.5034,0;11.6621,1.595,0;;.868,.5079,0;0,-1.0058,0;.868,-1.5037,0;2.6938,-1.3184,0;3.2858,-.5036,0;1.736,0,0;7.2962,-.5034,0;9.2961,1.2288,0;9.93,2.5949,0;3.2346,1.9753,0;10.796,2.0949,0;8.796,2.0948,0;7.7961,.3627,0;1.736,-1.0071,0;2.6938,.311,0;10.2961,1.2289,0;8.7961,.3627,0;11.7682,.596,0;13.7459,1.3105,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;12.6813,2.4906,0;12.9519,-.0636,0;-.4337,.2487,0;.868,1.0079,0;-.4327,-1.2564,0;.8677,-2.0037,0;2.8483,-1.7939,0;7.5462,-.9364,0;9.68,2.1618,0;10.18,3.0279,0;9.497,2.8448,0;2.7591,2.1299,0;3.7102,1.8208,0;3.3892,2.4509,0;11.046,2.5279,0;8.296,2.0948,0;10.5461,.7959,0;9.0462,-.0703,0;
Duplicates	CHEMBL102488_m2_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102488_m2_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102488_m2_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102488_m2_s0_p0_t0.sdf