CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101590_m2_p0_t0 (1690)

Formula C₂₃H₂₉N₆

MW 389.52

InChIKey OYBWBGVHIAQNPH-LVDDXYSHNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.91

logP 4.7284

PSA 58.12

MR 123.366

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 280.09503

PM7_Total_Energy_ev -4324.70877

PM7_Electronic_Energy_ev -35094.05642

PM7_Dipole_Debye 21.20856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.939

PM7_LUMO_Energy_ev -4.34

PM7_COSMO_Area_square_ang 465.57

PM7_COSMO_Volue_cubic_ang 496.87

PM7_Electron_Affinity_ev 4.34

PM7_Ionization_Energy_ev 9.939

PM7_Energy_Gap_ev 5.599

PM7_Global_Hardness_ev 2.7995

PM7_Global_Softness_ev 0.3572066440435792

PM7_Chemical_Potential_ev -7.1395

PM7_Electronigativity_ev 7.1395

PM7_Back_Donation_Energy_ev -0.699875

PM7_Electrophilicity_ev 9.10385073227362

OPENEYE_Name 1-[(~{E})-[4-[(~{E})-2-(1,5-dimethylimidazo[1,2-a]pyridin-1-ium-2-yl)vinyl]phenyl]methyleneamino]-2,3-diethyl-guanidine

SMILES c1cc(ccc1C=Cc2cn3c([n+]2C)cccc3C)C=NNC(=NCC)NCC

Canonical_SMILES CCN/C(=NCC)/N/N=C/c1ccc(cc1)/C=C/c1cn2c(n1C)cccc2C

InChI 1/C23H29N6/c1-5-24-23(25-6-2)27-26-16-20-12-10-19(11-13-20)14-15-21-17-29-18(3)8-7-9-22(29)28(21)4/h7-17H,5-6H2,1-4H3,(H2,24,25,27)/q+1/f/h24,27H

InChI_3D 1S/C23H29N6/c1-5-24-23(25-6-2)27-26-16-20-12-10-19(11-13-20)14-15-21-17-29-18(3)8-7-9-22(29)28(21)4/h7-17H,5-6H2,1-4H3,(H2,24,25,27)/b15-14+,26-16+

AuxInfo 1/1/N:19,20,18,21,22,23,11,12,10,1,2,3,4,14,16,15,5,13,6,7,8,9,17,25,28,24,29,27,26/E:(1,2)(5,6)(10,11)(12,13)(24,25)/F:20,19,18,21,23,22,11,12,10,1,2,3,4,14,16,15,5,13,6,7,8,9,17,28,25,24,29,27,26/E:(10,11)(12,13)/CRV:28+1/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s9;d10;s11;d12;s6;s7;s8w14;;s13;;;;s19;s20;w15;w17s22;s5s9s13;s8d9s21;s17s23;s17s24;s1;s2;s3;s4;s5;s10;s11;s12;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s28;s29;/rC:6.2833,-.5049,0;6.2832,1.2301,0;7.2885,-.5048,0;7.2884,1.2302,0;2.6938,-1.3184,0;5.7857,.3626,0;7.7961,.3627,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;4.7857,.3625,0;8.7961,.3627,0;4.2858,-.5035,0;10.7962,-1.3692,0;.867,-3.2537,0;8.2963,-2.2354,0;12.7964,-3.1011,0;3.0029,1.262,0;9.2963,-2.2353,0;12.2963,-2.2351,0;9.2962,-.5033,0;10.2963,-2.2352,0;1.736,-1.0071,0;2.6938,.311,0;11.7962,-1.3691,0;10.2962,-.5032,0;6.0327,-.9376,0;6.0325,1.6627,0;7.5372,-.9386,0;7.5371,1.6639,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;4.5357,.7955,0;9.0461,.7958,0;4.5358,-.9365,0;1.367,-3.254,0;.367,-3.2534,0;.8667,-3.7537,0;8.2963,-1.7354,0;8.2963,-2.7354,0;7.7963,-2.2354,0;12.3634,-3.3511,0;13.2293,-2.8511,0;13.0464,-3.5341,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;9.2963,-2.7353,0;9.2963,-1.7353,0;12.7293,-1.9851,0;11.8633,-2.4852,0;12.0462,-.9361,0;10.5462,-.0702,0;

Duplicates CHEMBL101590_m2_p0_t0;CHEMBL1626803_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101590_m2_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101590_m2_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101590_m2_p0_t0.sdf

Formula	C₂₃H₂₉N₆
MW	389.52
InChIKey	OYBWBGVHIAQNPH-LVDDXYSHNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.91
logP	4.7284
PSA	58.12
MR	123.366
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	280.09503
PM7_Total_Energy_ev	-4324.70877
PM7_Electronic_Energy_ev	-35094.05642
PM7_Dipole_Debye	21.20856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.939
PM7_LUMO_Energy_ev	-4.34
PM7_COSMO_Area_square_ang	465.57
PM7_COSMO_Volue_cubic_ang	496.87
PM7_Electron_Affinity_ev	4.34
PM7_Ionization_Energy_ev	9.939
PM7_Energy_Gap_ev	5.599
PM7_Global_Hardness_ev	2.7995
PM7_Global_Softness_ev	0.3572066440435792
PM7_Chemical_Potential_ev	-7.1395
PM7_Electronigativity_ev	7.1395
PM7_Back_Donation_Energy_ev	-0.699875
PM7_Electrophilicity_ev	9.10385073227362
OPENEYE_Name	1-[(~{E})-[4-[(~{E})-2-(1,5-dimethylimidazo[1,2-a]pyridin-1-ium-2-yl)vinyl]phenyl]methyleneamino]-2,3-diethyl-guanidine
SMILES	c1cc(ccc1C=Cc2cn3c([n+]2C)cccc3C)C=NNC(=NCC)NCC
Canonical_SMILES	CCN/C(=NCC)/N/N=C/c1ccc(cc1)/C=C/c1cn2c(n1C)cccc2C
InChI	1/C23H29N6/c1-5-24-23(25-6-2)27-26-16-20-12-10-19(11-13-20)14-15-21-17-29-18(3)8-7-9-22(29)28(21)4/h7-17H,5-6H2,1-4H3,(H2,24,25,27)/q+1/f/h24,27H
InChI_3D	1S/C23H29N6/c1-5-24-23(25-6-2)27-26-16-20-12-10-19(11-13-20)14-15-21-17-29-18(3)8-7-9-22(29)28(21)4/h7-17H,5-6H2,1-4H3,(H2,24,25,27)/b15-14+,26-16+
AuxInfo	1/1/N:19,20,18,21,22,23,11,12,10,1,2,3,4,14,16,15,5,13,6,7,8,9,17,25,28,24,29,27,26/E:(1,2)(5,6)(10,11)(12,13)(24,25)/F:20,19,18,21,23,22,11,12,10,1,2,3,4,14,16,15,5,13,6,7,8,9,17,28,25,24,29,27,26/E:(10,11)(12,13)/CRV:28+1/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s9;d10;s11;d12;s6;s7;s8w14;;s13;;;;s19;s20;w15;w17s22;s5s9s13;s8d9s21;s17s23;s17s24;s1;s2;s3;s4;s5;s10;s11;s12;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s28;s29;/rC:6.2833,-.5049,0;6.2832,1.2301,0;7.2885,-.5048,0;7.2884,1.2302,0;2.6938,-1.3184,0;5.7857,.3626,0;7.7961,.3627,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;4.7857,.3625,0;8.7961,.3627,0;4.2858,-.5035,0;10.7962,-1.3692,0;.867,-3.2537,0;8.2963,-2.2354,0;12.7964,-3.1011,0;3.0029,1.262,0;9.2963,-2.2353,0;12.2963,-2.2351,0;9.2962,-.5033,0;10.2963,-2.2352,0;1.736,-1.0071,0;2.6938,.311,0;11.7962,-1.3691,0;10.2962,-.5032,0;6.0327,-.9376,0;6.0325,1.6627,0;7.5372,-.9386,0;7.5371,1.6639,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;4.5357,.7955,0;9.0461,.7958,0;4.5358,-.9365,0;1.367,-3.254,0;.367,-3.2534,0;.8667,-3.7537,0;8.2963,-1.7354,0;8.2963,-2.7354,0;7.7963,-2.2354,0;12.3634,-3.3511,0;13.2293,-2.8511,0;13.0464,-3.5341,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;9.2963,-2.7353,0;9.2963,-1.7353,0;12.7293,-1.9851,0;11.8633,-2.4852,0;12.0462,-.9361,0;10.5462,-.0702,0;
Duplicates	CHEMBL101590_m2_p0_t0;CHEMBL1626803_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101590_m2_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101590_m2_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101590_m2_p0_t0.sdf