CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102413_m2_p0_t0 (2563)

Formula C₂₂H₂₉N₆O

MW 393.51

InChIKey YHBKTLIDGOEFAK-DXAUXPAJNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

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 4.92

logP 4.137

PSA 67.35

MR 118.975

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 233.21102

PM7_Total_Energy_ev -4497.15565

PM7_Electronic_Energy_ev -36419.15631

PM7_Dipole_Debye 22.21387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.837

PM7_LUMO_Energy_ev -4.501

PM7_COSMO_Area_square_ang 459.93

PM7_COSMO_Volue_cubic_ang 493.96

PM7_Electron_Affinity_ev 4.501

PM7_Ionization_Energy_ev 9.837

PM7_Energy_Gap_ev 5.336

PM7_Global_Hardness_ev 2.668

PM7_Global_Softness_ev 0.3748125937031484

PM7_Chemical_Potential_ev -7.169

PM7_Electronigativity_ev 7.169

PM7_Back_Donation_Energy_ev -0.667

PM7_Electrophilicity_ev 9.63166435532234

OPENEYE_Name 1-[(~{E})-[4-[(1,6-dimethylimidazo[1,2-a]pyridin-1-ium-2-yl)methoxy]phenyl]methyleneamino]-2,3-diethyl-guanidine

SMILES c1cc(ccc1C=NNC(=NCC)NCC)OCc2cn3c([n+]2C)ccc(c3)C

Canonical_SMILES CCN/C(=NCC)/N/N=C/c1ccc(cc1)OCc1cn2c(n1C)ccc(c2)C

InChI 1/C22H29N6O/c1-5-23-22(24-6-2)26-25-13-18-8-10-20(11-9-18)29-16-19-15-28-14-17(3)7-12-21(28)27(19)4/h7-15H,5-6,16H2,1-4H3,(H2,23,24,26)/q+1/f/h23,26H

InChI_3D 1S/C22H29N6O/c1-5-23-22(24-6-2)26-25-13-18-8-10-20(11-9-18)29-16-19-15-28-14-17(3)7-12-21(28)27(19)4/h7-15H,5-6,16H2,1-4H3,(H2,23,24,26)/b25-13+

AuxInfo 1/1/N:17,18,16,19,21,22,11,1,2,3,4,10,14,12,5,20,13,6,8,7,9,15,24,27,23,28,26,25,29/E:(1,2)(5,6)(8,9)(10,11)(23,24)/F:18,17,16,19,22,21,11,1,2,3,4,10,14,12,5,20,13,6,8,7,9,15,27,24,23,28,26,25,29/E:(8,9)(10,11)/CRV:27+1/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s9;d10;;s11d12;s6;;s13;;;;s8;s17;s18;w14;w15s21;s5s9s12;s8d9s19;s15s22;s15s23;s7s20;s1;s2;s3;s4;s5;s10;s11;s12;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;s28;/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;;.868,-1.5037,0;0,-1.0058,0;7.2908,2.9697,0;6.7906,5.5678,0;-1.5143,-1.8829,0;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;.8677,-2.0037,0;7.7908,2.9698,0;-1.2637,-2.3156,0;-1.7649,-1.4503,0;-1.947,-2.1335,0;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 CHEMBL102413_m2_p0_t0;CHEMBL1626631_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102413_m2_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102413_m2_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102413_m2_p0_t0.sdf

Formula	C₂₂H₂₉N₆O
MW	393.51
InChIKey	YHBKTLIDGOEFAK-DXAUXPAJNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
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	4.92
logP	4.137
PSA	67.35
MR	118.975
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	233.21102
PM7_Total_Energy_ev	-4497.15565
PM7_Electronic_Energy_ev	-36419.15631
PM7_Dipole_Debye	22.21387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.837
PM7_LUMO_Energy_ev	-4.501
PM7_COSMO_Area_square_ang	459.93
PM7_COSMO_Volue_cubic_ang	493.96
PM7_Electron_Affinity_ev	4.501
PM7_Ionization_Energy_ev	9.837
PM7_Energy_Gap_ev	5.336
PM7_Global_Hardness_ev	2.668
PM7_Global_Softness_ev	0.3748125937031484
PM7_Chemical_Potential_ev	-7.169
PM7_Electronigativity_ev	7.169
PM7_Back_Donation_Energy_ev	-0.667
PM7_Electrophilicity_ev	9.63166435532234
OPENEYE_Name	1-[(~{E})-[4-[(1,6-dimethylimidazo[1,2-a]pyridin-1-ium-2-yl)methoxy]phenyl]methyleneamino]-2,3-diethyl-guanidine
SMILES	c1cc(ccc1C=NNC(=NCC)NCC)OCc2cn3c([n+]2C)ccc(c3)C
Canonical_SMILES	CCN/C(=NCC)/N/N=C/c1ccc(cc1)OCc1cn2c(n1C)ccc(c2)C
InChI	1/C22H29N6O/c1-5-23-22(24-6-2)26-25-13-18-8-10-20(11-9-18)29-16-19-15-28-14-17(3)7-12-21(28)27(19)4/h7-15H,5-6,16H2,1-4H3,(H2,23,24,26)/q+1/f/h23,26H
InChI_3D	1S/C22H29N6O/c1-5-23-22(24-6-2)26-25-13-18-8-10-20(11-9-18)29-16-19-15-28-14-17(3)7-12-21(28)27(19)4/h7-15H,5-6,16H2,1-4H3,(H2,23,24,26)/b25-13+
AuxInfo	1/1/N:17,18,16,19,21,22,11,1,2,3,4,10,14,12,5,20,13,6,8,7,9,15,24,27,23,28,26,25,29/E:(1,2)(5,6)(8,9)(10,11)(23,24)/F:18,17,16,19,22,21,11,1,2,3,4,10,14,12,5,20,13,6,8,7,9,15,27,24,23,28,26,25,29/E:(8,9)(10,11)/CRV:27+1/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s9;d10;;s11d12;s6;;s13;;;;s8;s17;s18;w14;w15s21;s5s9s12;s8d9s19;s15s22;s15s23;s7s20;s1;s2;s3;s4;s5;s10;s11;s12;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s27;s28;/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;;.868,-1.5037,0;0,-1.0058,0;7.2908,2.9697,0;6.7906,5.5678,0;-1.5143,-1.8829,0;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;.8677,-2.0037,0;7.7908,2.9698,0;-1.2637,-2.3156,0;-1.7649,-1.4503,0;-1.947,-2.1335,0;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	CHEMBL102413_m2_p0_t0;CHEMBL1626631_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102413_m2_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102413_m2_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102413_m2_p0_t0.sdf