CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104585_m2_p7_t0 (4766)

Formula C₂₁H₂₈N₆

MW 364.49

InChIKey RKANZTMSBWIEMF-PTMFTDNLNA-O

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.34

logP 4.2141

PSA 70.13

MR 114.283

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 423.00619

PM7_Total_Energy_ev -4058.94679

PM7_Electronic_Energy_ev -33602.08444

PM7_Dipole_Debye 3.85212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.498

PM7_LUMO_Energy_ev -6.215

PM7_COSMO_Area_square_ang 427.33

PM7_COSMO_Volue_cubic_ang 470.37

PM7_Electron_Affinity_ev 6.215

PM7_Ionization_Energy_ev 14.498

PM7_Energy_Gap_ev 8.283

PM7_Global_Hardness_ev 4.1415

PM7_Global_Softness_ev 0.2414584087890861

PM7_Chemical_Potential_ev -10.3565

PM7_Electronigativity_ev 10.3565

PM7_Back_Donation_Energy_ev -1.035375

PM7_Electrophilicity_ev 12.949063413014608

OPENEYE_Name (~{E})-ethyl-[ethylamino-[(2~{E})-2-[[4-[(3-methylbenzimidazol-1-ium-1-yl)methyl]phenyl]methylene]hydrazino]methylene]ammonium

SMILES c1ccc2c(c1)n(c[n+]2Cc3ccc(cc3)C=NNC(=[NH+]CC)NCC)C

Canonical_SMILES CCN/C(=[NH]CC)/N/N=C/c1ccc(cc1)Cn1cn(c2c1cccc2)C

InChI 1/C21H27N6/c1-4-22-21(23-5-2)25-24-14-17-10-12-18(13-11-17)15-27-16-26(3)19-8-6-7-9-20(19)27/h6-14,16H,4-5,15H2,1-3H3,(H2,22,23,25)/q+1/p+1/fC21H28N6/h22-23,25H/q+2

InChI_3D 1S/C21H28N6/c1-4-22-21(23-5-2)25-24-14-17-10-12-18(13-11-17)15-27-16-26(3)19-8-6-7-9-20(19)27/h6-14,16,22-23,25H,4-5,15H2,1-3H3/b22-21+,24-14+

AuxInfo 1/1/N:16,17,18,20,21,1,2,7,8,3,4,5,6,14,19,9,10,11,12,13,15,23,26,22,27,24,25/E:(1,2)(4,5)(10,11)(12,13)(22,23)/F:m/E:m/CRV:27+1/rA:55nCCCCCCCCCCCCCCCCCCCCCNN+NN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;d7;d8s12;s10;;;;;s11;s16;s17;w14;w15s20;s9s12s18;d9s13s19;s15s21;s15s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s26;s27;s23;/rC:;0,-1.0058,0;2.9541,-4.9275,0;4.6042,-4.3914,0;2.6436,-3.9714,0;4.2937,-3.4354,0;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;3.9329,-5.1326,0;3.3117,-3.2205,0;1.736,0,0;1.736,-1.0071,0;4.2419,-6.0836,0;6.5071,-7.4506,0;6.5583,-4.8054,0;8.7724,-8.8176,0;3.0029,1.262,0;3.0028,-2.2695,0;6.8673,-5.7565,0;7.7942,-8.6097,0;5.22,-6.2916,0;7.1763,-6.7075,0;2.6938,.311,0;2.6938,-1.3184,0;6.8161,-8.4017,0;5.529,-7.2427,0;-.4337,.2487,0;-.4327,-1.2564,0;2.6201,-5.2995,0;5.0932,-4.4961,0;2.1542,-3.8689,0;4.6293,-3.0648,0;.868,1.0079,0;.8677,-2.0037,0;3.7858,-.5036,0;3.9073,-6.4552,0;6.0828,-4.9599,0;7.0339,-4.6509,0;6.4039,-4.3298,0;8.8763,-8.3286,0;8.6684,-9.3067,0;9.2614,-8.9216,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;2.5272,-2.424,0;3.4783,-2.115,0;7.3428,-5.602,0;6.3918,-5.9109,0;7.6902,-9.0987,0;7.8982,-8.1206,0;6.4815,-8.7733,0;5.1944,-7.6142,0;7.6653,-6.8115,0;

Duplicates CHEMBL104585_m2_p7_t0;CHEMBL1626702_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104585_m2_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104585_m2_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104585_m2_p7_t0.sdf

Formula	C₂₁H₂₈N₆
MW	364.49
InChIKey	RKANZTMSBWIEMF-PTMFTDNLNA-O
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.34
logP	4.2141
PSA	70.13
MR	114.283
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	423.00619
PM7_Total_Energy_ev	-4058.94679
PM7_Electronic_Energy_ev	-33602.08444
PM7_Dipole_Debye	3.85212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.498
PM7_LUMO_Energy_ev	-6.215
PM7_COSMO_Area_square_ang	427.33
PM7_COSMO_Volue_cubic_ang	470.37
PM7_Electron_Affinity_ev	6.215
PM7_Ionization_Energy_ev	14.498
PM7_Energy_Gap_ev	8.283
PM7_Global_Hardness_ev	4.1415
PM7_Global_Softness_ev	0.2414584087890861
PM7_Chemical_Potential_ev	-10.3565
PM7_Electronigativity_ev	10.3565
PM7_Back_Donation_Energy_ev	-1.035375
PM7_Electrophilicity_ev	12.949063413014608
OPENEYE_Name	(~{E})-ethyl-[ethylamino-[(2~{E})-2-[[4-[(3-methylbenzimidazol-1-ium-1-yl)methyl]phenyl]methylene]hydrazino]methylene]ammonium
SMILES	c1ccc2c(c1)n(c[n+]2Cc3ccc(cc3)C=NNC(=[NH+]CC)NCC)C
Canonical_SMILES	CCN/C(=[NH]CC)/N/N=C/c1ccc(cc1)Cn1cn(c2c1cccc2)C
InChI	1/C21H27N6/c1-4-22-21(23-5-2)25-24-14-17-10-12-18(13-11-17)15-27-16-26(3)19-8-6-7-9-20(19)27/h6-14,16H,4-5,15H2,1-3H3,(H2,22,23,25)/q+1/p+1/fC21H28N6/h22-23,25H/q+2
InChI_3D	1S/C21H28N6/c1-4-22-21(23-5-2)25-24-14-17-10-12-18(13-11-17)15-27-16-26(3)19-8-6-7-9-20(19)27/h6-14,16,22-23,25H,4-5,15H2,1-3H3/b22-21+,24-14+
AuxInfo	1/1/N:16,17,18,20,21,1,2,7,8,3,4,5,6,14,19,9,10,11,12,13,15,23,26,22,27,24,25/E:(1,2)(4,5)(10,11)(12,13)(22,23)/F:m/E:m/CRV:27+1/rA:55nCCCCCCCCCCCCCCCCCCCCCNN+NN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;d7;d8s12;s10;;;;;s11;s16;s17;w14;w15s20;s9s12s18;d9s13s19;s15s21;s15s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s26;s27;s23;/rC:;0,-1.0058,0;2.9541,-4.9275,0;4.6042,-4.3914,0;2.6436,-3.9714,0;4.2937,-3.4354,0;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;3.9329,-5.1326,0;3.3117,-3.2205,0;1.736,0,0;1.736,-1.0071,0;4.2419,-6.0836,0;6.5071,-7.4506,0;6.5583,-4.8054,0;8.7724,-8.8176,0;3.0029,1.262,0;3.0028,-2.2695,0;6.8673,-5.7565,0;7.7942,-8.6097,0;5.22,-6.2916,0;7.1763,-6.7075,0;2.6938,.311,0;2.6938,-1.3184,0;6.8161,-8.4017,0;5.529,-7.2427,0;-.4337,.2487,0;-.4327,-1.2564,0;2.6201,-5.2995,0;5.0932,-4.4961,0;2.1542,-3.8689,0;4.6293,-3.0648,0;.868,1.0079,0;.8677,-2.0037,0;3.7858,-.5036,0;3.9073,-6.4552,0;6.0828,-4.9599,0;7.0339,-4.6509,0;6.4039,-4.3298,0;8.8763,-8.3286,0;8.6684,-9.3067,0;9.2614,-8.9216,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;2.5272,-2.424,0;3.4783,-2.115,0;7.3428,-5.602,0;6.3918,-5.9109,0;7.6902,-9.0987,0;7.8982,-8.1206,0;6.4815,-8.7733,0;5.1944,-7.6142,0;7.6653,-6.8115,0;
Duplicates	CHEMBL104585_m2_p7_t0;CHEMBL1626702_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104585_m2_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104585_m2_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104585_m2_p7_t0.sdf