CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193156_p7 (2535625)

Formula C₂₅H₃₁N₆O₂S

MW 479.62

InChIKey VXNMURILOSNNJI-YWSRRCHJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.73

logP 5.182

PSA 120.76

MR 141.082

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.59723

PM7_Total_Energy_ev -5365.43062

PM7_Electronic_Energy_ev -54560.53146

PM7_Dipole_Debye 10.94631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.97

PM7_LUMO_Energy_ev -3.165

PM7_COSMO_Area_square_ang 427.97

PM7_COSMO_Volue_cubic_ang 591.22

PM7_Electron_Affinity_ev 3.165

PM7_Ionization_Energy_ev 10.97

PM7_Energy_Gap_ev 7.805

PM7_Global_Hardness_ev 3.9025

PM7_Global_Softness_ev 0.25624599615631005

PM7_Chemical_Potential_ev -7.0675

PM7_Electronigativity_ev 7.0675

PM7_Back_Donation_Energy_ev -0.975625

PM7_Electrophilicity_ev 6.399686899423447

OPENEYE_Name 5-[1-[[3-methoxy-4-(3-piperidin-1-ium-1-ylpropoxy)phenyl]methyl]benzimidazol-5-yl]-1,3,4-thiadiazol-2-amine

SMILES c1cc2c(cc1c3nnc(s3)N)ncn2Cc4ccc(c(c4)OC)OCCC[NH+]5CCCCC5

Canonical_SMILES COc1cc(ccc1OCCC[NH+]1CCCCC1)Cn1cnc2c1ccc(c2)c1nnc(s1)N

InChI 1/C25H30N6O2S/c1-32-23-14-18(6-9-22(23)33-13-5-12-30-10-3-2-4-11-30)16-31-17-27-20-15-19(7-8-21(20)31)24-28-29-25(26)34-24/h6-9,14-15,17H,2-5,10-13,16H2,1H3,(H2,26,29)/p+1/fC25H31N6O2S/h30H,26H2/q+1

InChI_3D 1S/C25H30N6O2S/c1-32-23-14-18(6-9-22(23)33-13-5-12-30-10-3-2-4-11-30)16-31-17-27-20-15-19(7-8-21(20)31)24-28-29-25(26)34-24/h6-9,14-15,17H,2-5,10-13,16H2,1H3,(H2,26,29)/p+1

AuxInfo 1/1/N:21,16,17,18,23,2,1,3,4,19,20,24,25,6,5,22,7,9,8,10,11,12,13,14,15,31,26,27,28,30,29,32,33,34/E:(3,4)(10,11)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s5;s3d10;s4;s6d12;s8;;;s16;s16;s17;s18;;s9;;s23;s23;d7s10;d14;d15s27;s7s11s22;s19s20s24;s15;s13s21;s12s25;s14s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s31;s31;s30;/rC:;2.6439,2.9573,0;.868,.5079,0;2.9488,3.9097,0;.868,-1.5037,0;4.2948,2.4235,0;3.2858,-.5036,0;0,-1.0058,0;3.3119,2.2131,0;1.736,-1.0071,0;1.736,0,0;3.9317,4.12,0;4.6097,3.378,0;-.8653,-1.507,0;-2.4488,-1.8482,0;.9678,10.5975,0;1.8533,10.1327,0;.1195,10.068,0;1.8908,9.1282,0;.157,9.0635,0;5.8953,4.5388,0;3.0029,1.262,0;2.8918,6.5529,0;2.2195,7.2931,0;3.5642,5.8127,0;2.6938,-1.3184,0;-.9696,-2.5031,0;-1.9487,-2.7141,0;2.6938,.311,0;1.0428,8.5885,0;-3.4436,-1.7469,0;5.5876,3.5873,0;4.2366,5.0724,0;-1.784,-1.1006,0;-.4337,.2487,0;2.1549,2.8526,0;.868,1.0079,0;2.6131,4.2803,0;.8677,-2.0037,0;4.6288,2.0514,0;3.7858,-.5036,0;.6327,10.9686,0;1.2743,10.9925,0;2.0057,10.6089,0;2.3486,10.0648,0;-.3694,9.9633,0;-.068,10.5315,0;2.3794,9.2343,0;2.081,8.6658,0;.0017,8.5882,0;-.3382,9.1328,0;5.4195,4.6926,0;6.371,4.385,0;6.0491,5.0146,0;3.4784,1.1075,0;2.5273,1.4166,0;3.2619,6.8891,0;2.5217,6.2167,0;1.8494,6.9569,0;2.5896,7.6293,0;3.9343,6.1488,0;3.1941,5.4765,0;-3.7362,-2.1524,0;-3.6485,-1.2908,0;.7352,8.1943,0;

Duplicates CHEMBL5193156_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193156_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193156_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193156_p7.sdf

Formula	C₂₅H₃₁N₆O₂S
MW	479.62
InChIKey	VXNMURILOSNNJI-YWSRRCHJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.73
logP	5.182
PSA	120.76
MR	141.082
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.59723
PM7_Total_Energy_ev	-5365.43062
PM7_Electronic_Energy_ev	-54560.53146
PM7_Dipole_Debye	10.94631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.97
PM7_LUMO_Energy_ev	-3.165
PM7_COSMO_Area_square_ang	427.97
PM7_COSMO_Volue_cubic_ang	591.22
PM7_Electron_Affinity_ev	3.165
PM7_Ionization_Energy_ev	10.97
PM7_Energy_Gap_ev	7.805
PM7_Global_Hardness_ev	3.9025
PM7_Global_Softness_ev	0.25624599615631005
PM7_Chemical_Potential_ev	-7.0675
PM7_Electronigativity_ev	7.0675
PM7_Back_Donation_Energy_ev	-0.975625
PM7_Electrophilicity_ev	6.399686899423447
OPENEYE_Name	5-[1-[[3-methoxy-4-(3-piperidin-1-ium-1-ylpropoxy)phenyl]methyl]benzimidazol-5-yl]-1,3,4-thiadiazol-2-amine
SMILES	c1cc2c(cc1c3nnc(s3)N)ncn2Cc4ccc(c(c4)OC)OCCC[NH+]5CCCCC5
Canonical_SMILES	COc1cc(ccc1OCCC[NH+]1CCCCC1)Cn1cnc2c1ccc(c2)c1nnc(s1)N
InChI	1/C25H30N6O2S/c1-32-23-14-18(6-9-22(23)33-13-5-12-30-10-3-2-4-11-30)16-31-17-27-20-15-19(7-8-21(20)31)24-28-29-25(26)34-24/h6-9,14-15,17H,2-5,10-13,16H2,1H3,(H2,26,29)/p+1/fC25H31N6O2S/h30H,26H2/q+1
InChI_3D	1S/C25H30N6O2S/c1-32-23-14-18(6-9-22(23)33-13-5-12-30-10-3-2-4-11-30)16-31-17-27-20-15-19(7-8-21(20)31)24-28-29-25(26)34-24/h6-9,14-15,17H,2-5,10-13,16H2,1H3,(H2,26,29)/p+1
AuxInfo	1/1/N:21,16,17,18,23,2,1,3,4,19,20,24,25,6,5,22,7,9,8,10,11,12,13,14,15,31,26,27,28,30,29,32,33,34/E:(3,4)(10,11)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s5;s3d10;s4;s6d12;s8;;;s16;s16;s17;s18;;s9;;s23;s23;d7s10;d14;d15s27;s7s11s22;s19s20s24;s15;s13s21;s12s25;s14s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s31;s31;s30;/rC:;2.6439,2.9573,0;.868,.5079,0;2.9488,3.9097,0;.868,-1.5037,0;4.2948,2.4235,0;3.2858,-.5036,0;0,-1.0058,0;3.3119,2.2131,0;1.736,-1.0071,0;1.736,0,0;3.9317,4.12,0;4.6097,3.378,0;-.8653,-1.507,0;-2.4488,-1.8482,0;.9678,10.5975,0;1.8533,10.1327,0;.1195,10.068,0;1.8908,9.1282,0;.157,9.0635,0;5.8953,4.5388,0;3.0029,1.262,0;2.8918,6.5529,0;2.2195,7.2931,0;3.5642,5.8127,0;2.6938,-1.3184,0;-.9696,-2.5031,0;-1.9487,-2.7141,0;2.6938,.311,0;1.0428,8.5885,0;-3.4436,-1.7469,0;5.5876,3.5873,0;4.2366,5.0724,0;-1.784,-1.1006,0;-.4337,.2487,0;2.1549,2.8526,0;.868,1.0079,0;2.6131,4.2803,0;.8677,-2.0037,0;4.6288,2.0514,0;3.7858,-.5036,0;.6327,10.9686,0;1.2743,10.9925,0;2.0057,10.6089,0;2.3486,10.0648,0;-.3694,9.9633,0;-.068,10.5315,0;2.3794,9.2343,0;2.081,8.6658,0;.0017,8.5882,0;-.3382,9.1328,0;5.4195,4.6926,0;6.371,4.385,0;6.0491,5.0146,0;3.4784,1.1075,0;2.5273,1.4166,0;3.2619,6.8891,0;2.5217,6.2167,0;1.8494,6.9569,0;2.5896,7.6293,0;3.9343,6.1488,0;3.1941,5.4765,0;-3.7362,-2.1524,0;-3.6485,-1.2908,0;.7352,8.1943,0;
Duplicates	CHEMBL5193156_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193156_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193156_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193156_p7.sdf