CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102022_m2_p0_t0 (2181)

Formula C₂₁H₂₇N₆O

MW 379.48

InChIKey RJUPCLSEBFQTFZ-WKAABZQDNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.62

logP 3.8286

PSA 67.35

MR 114.009

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 244.98665

PM7_Total_Energy_ev -4346.91248

PM7_Electronic_Energy_ev -34479.59153

PM7_Dipole_Debye 22.82857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.86

PM7_LUMO_Energy_ev -4.657

PM7_COSMO_Area_square_ang 441.5

PM7_COSMO_Volue_cubic_ang 475.44

PM7_Electron_Affinity_ev 4.657

PM7_Ionization_Energy_ev 9.86

PM7_Energy_Gap_ev 5.203

PM7_Global_Hardness_ev 2.6015

PM7_Global_Softness_ev 0.3843936190659235

PM7_Chemical_Potential_ev -7.2585

PM7_Electronigativity_ev 7.2585

PM7_Back_Donation_Energy_ev -0.650375

PM7_Electrophilicity_ev 10.126046944070728

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

SMILES c1cc(ccc1C=NNC(=NCC)NCC)OCc2cn3c([n+]2C)cccc3

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

InChI 1/C21H27N6O/c1-4-22-21(23-5-2)25-24-14-17-9-11-19(12-10-17)28-16-18-15-27-13-7-6-8-20(27)26(18)3/h6-15H,4-5,16H2,1-3H3,(H2,22,23,25)/q+1/f/h22,25H

InChI_3D 1S/C21H27N6O/c1-4-22-21(23-5-2)25-24-14-17-9-11-19(12-10-17)28-16-18-15-27-13-7-6-8-20(27)26(18)3/h6-15H,4-5,16H2,1-3H3,(H2,22,23,25)/b24-14+

AuxInfo 1/1/N:16,17,18,20,21,11,12,10,1,2,3,4,13,14,5,19,6,8,7,9,15,23,26,22,27,25,24,28/E:(1,2)(4,5)(9,10)(11,12)(22,23)/F:17,16,18,21,20,11,12,10,1,2,3,4,13,14,5,19,6,8,7,9,15,26,23,22,27,25,24,28/E:(9,10)(11,12)/CRV:26+1/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s9;d10;s11;d12;s6;;;;;s8;s16;s17;w14;w15s20;s5s9s13;s8d9s18;s15s21;s15s22;s7s19;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s26;s27;/rC:5.7908,2.1065,0;7.2934,1.2391,0;5.2883,1.236,0;6.7909,.3686,0;2.6938,-1.3184,0;6.7908,2.1037,0;5.7857,.3626,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;7.2908,2.9697,0;6.7906,5.5678,0;4.7905,7.2997,0;9.2906,6.434,0;3.0029,1.262,0;4.2858,-.5035,0;5.2906,6.4337,0;8.2906,6.4339,0;6.7907,3.8357,0;5.7906,5.5677,0;1.736,-1.0071,0;2.6938,.311,0;7.2906,6.4338,0;7.2907,4.7018,0;5.2858,-.5035,0;5.5414,2.5399,0;7.7934,1.2399,0;4.7883,1.2374,0;7.0422,-.0637,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;7.7908,2.9698,0;5.2235,7.5497,0;4.3576,7.0497,0;4.5405,7.7327,0;9.2906,5.934,0;9.2906,6.934,0;9.7906,6.434,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.8576,6.1837,0;5.7236,6.6837,0;8.2906,6.9339,0;8.2906,5.9339,0;7.0406,6.8668,0;7.7907,4.7018,0;

Duplicates CHEMBL102022_m2_p0_t0;CHEMBL1626622_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102022_m2_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102022_m2_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102022_m2_p0_t0.sdf

Formula	C₂₁H₂₇N₆O
MW	379.48
InChIKey	RJUPCLSEBFQTFZ-WKAABZQDNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.62
logP	3.8286
PSA	67.35
MR	114.009
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	244.98665
PM7_Total_Energy_ev	-4346.91248
PM7_Electronic_Energy_ev	-34479.59153
PM7_Dipole_Debye	22.82857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.86
PM7_LUMO_Energy_ev	-4.657
PM7_COSMO_Area_square_ang	441.5
PM7_COSMO_Volue_cubic_ang	475.44
PM7_Electron_Affinity_ev	4.657
PM7_Ionization_Energy_ev	9.86
PM7_Energy_Gap_ev	5.203
PM7_Global_Hardness_ev	2.6015
PM7_Global_Softness_ev	0.3843936190659235
PM7_Chemical_Potential_ev	-7.2585
PM7_Electronigativity_ev	7.2585
PM7_Back_Donation_Energy_ev	-0.650375
PM7_Electrophilicity_ev	10.126046944070728
OPENEYE_Name	1,2-diethyl-3-[(~{E})-[4-[(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)methoxy]phenyl]methyleneamino]guanidine
SMILES	c1cc(ccc1C=NNC(=NCC)NCC)OCc2cn3c([n+]2C)cccc3
Canonical_SMILES	CCN/C(=NCC)/N/N=C/c1ccc(cc1)OCc1cn2c(n1C)cccc2
InChI	1/C21H27N6O/c1-4-22-21(23-5-2)25-24-14-17-9-11-19(12-10-17)28-16-18-15-27-13-7-6-8-20(27)26(18)3/h6-15H,4-5,16H2,1-3H3,(H2,22,23,25)/q+1/f/h22,25H
InChI_3D	1S/C21H27N6O/c1-4-22-21(23-5-2)25-24-14-17-9-11-19(12-10-17)28-16-18-15-27-13-7-6-8-20(27)26(18)3/h6-15H,4-5,16H2,1-3H3,(H2,22,23,25)/b24-14+
AuxInfo	1/1/N:16,17,18,20,21,11,12,10,1,2,3,4,13,14,5,19,6,8,7,9,15,23,26,22,27,25,24,28/E:(1,2)(4,5)(9,10)(11,12)(22,23)/F:17,16,18,21,20,11,12,10,1,2,3,4,13,14,5,19,6,8,7,9,15,26,23,22,27,25,24,28/E:(9,10)(11,12)/CRV:26+1/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s9;d10;s11;d12;s6;;;;;s8;s16;s17;w14;w15s20;s5s9s13;s8d9s18;s15s21;s15s22;s7s19;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s26;s27;/rC:5.7908,2.1065,0;7.2934,1.2391,0;5.2883,1.236,0;6.7909,.3686,0;2.6938,-1.3184,0;6.7908,2.1037,0;5.7857,.3626,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;7.2908,2.9697,0;6.7906,5.5678,0;4.7905,7.2997,0;9.2906,6.434,0;3.0029,1.262,0;4.2858,-.5035,0;5.2906,6.4337,0;8.2906,6.4339,0;6.7907,3.8357,0;5.7906,5.5677,0;1.736,-1.0071,0;2.6938,.311,0;7.2906,6.4338,0;7.2907,4.7018,0;5.2858,-.5035,0;5.5414,2.5399,0;7.7934,1.2399,0;4.7883,1.2374,0;7.0422,-.0637,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;7.7908,2.9698,0;5.2235,7.5497,0;4.3576,7.0497,0;4.5405,7.7327,0;9.2906,5.934,0;9.2906,6.934,0;9.7906,6.434,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.8576,6.1837,0;5.7236,6.6837,0;8.2906,6.9339,0;8.2906,5.9339,0;7.0406,6.8668,0;7.7907,4.7018,0;
Duplicates	CHEMBL102022_m2_p0_t0;CHEMBL1626622_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102022_m2_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102022_m2_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102022_m2_p0_t0.sdf