CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100313_p7 (335)

Formula C₁₉H₃₀N₅O₂

MW 360.48

InChIKey HOBCUAMBMORFHV-YIPBWTTHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 1.8891

PSA 63.71

MR 112.653

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.01126

PM7_Total_Energy_ev -4254.69659

PM7_Electronic_Energy_ev -35855.15987

PM7_Dipole_Debye 15.43045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.101

PM7_LUMO_Energy_ev -3.519

PM7_COSMO_Area_square_ang 400.29

PM7_COSMO_Volue_cubic_ang 451.7

PM7_Electron_Affinity_ev 3.519

PM7_Ionization_Energy_ev 11.101

PM7_Energy_Gap_ev 7.582

PM7_Global_Hardness_ev 3.791

PM7_Global_Softness_ev 0.2637826431020839

PM7_Chemical_Potential_ev -7.31

PM7_Electronigativity_ev 7.31

PM7_Back_Donation_Energy_ev -0.94775

PM7_Electrophilicity_ev 7.047757847533632

OPENEYE_Name 3-butyl-~{N}-[2-(4-methylpiperazin-1-ium-1-yl)ethyl]-2-oxo-benzimidazole-1-carboxamide

SMILES c1ccc2c(c1)n(c(=O)n2CCCC)C(=O)NCC[NH+]3CCN(CC3)C

Canonical_SMILES CCCCn1c(=O)n(c2c1cccc2)C(=O)NCC[NH+]1CCN(CC1)C

InChI 1/C19H29N5O2/c1-3-4-10-23-16-7-5-6-8-17(16)24(19(23)26)18(25)20-9-11-22-14-12-21(2)13-15-22/h5-8H,3-4,9-15H2,1-2H3,(H,20,25)/p+1/fC19H30N5O2/h20,22H/q+1

InChI_3D 1S/C19H29N5O2/c1-3-4-10-23-16-7-5-6-8-17(16)24(19(23)26)18(25)20-9-11-22-14-12-21(2)13-15-22/h5-8H,3-4,9-15H2,1-2H3,(H,20,25)/p+1

AuxInfo 1/1/N:13,14,15,16,2,1,4,3,19,17,18,9,10,11,12,6,5,8,7,24,22,23,21,20,26,25/E:(12,13)(14,15)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s9;s10;;;s13;s15;s16;;s18;s5s7s8;s6s7s17;s9s10s14;s11s12s18;s8s19;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;s23;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0029,1.262,0;5.2352,5.6342,0;4.3188,7.1072,0;4.3818,5.1032,0;3.4654,6.5762,0;3.9297,-5.1227,0;6.0486,7.1618,0;3.6207,-4.1716,0;3.3117,-3.2205,0;3.0028,-2.2695,0;2.9518,3.9073,0;2.6428,2.9563,0;2.6938,.311,0;2.6938,-1.3184,0;5.1995,6.6335,0;3.4927,5.5716,0;2.3337,2.0052,0;4.2858,-.5035,0;3.981,1.4699,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;5.7243,5.7381,0;5.422,5.1704,0;3.9853,7.4797,0;4.6281,7.5,0;4.7164,4.7316,0;4.0747,4.7086,0;2.9757,6.4751,0;3.2799,7.0405,0;4.4052,-4.9682,0;3.4541,-5.2772,0;4.0842,-5.5982,0;5.7845,7.5863,0;6.3127,6.7372,0;6.4731,7.4259,0;3.1452,-4.3261,0;4.0962,-4.0171,0;2.8362,-3.375,0;3.7873,-3.0661,0;2.5272,-2.424,0;3.4783,-2.115,0;2.4763,4.0618,0;3.4274,3.7528,0;3.1183,2.8017,0;2.1673,3.1108,0;1.8447,1.9013,0;2.9978,5.6431,0;

Duplicates CHEMBL100313_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100313_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100313_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100313_p7.sdf

Formula	C₁₉H₃₀N₅O₂
MW	360.48
InChIKey	HOBCUAMBMORFHV-YIPBWTTHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	1.8891
PSA	63.71
MR	112.653
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.01126
PM7_Total_Energy_ev	-4254.69659
PM7_Electronic_Energy_ev	-35855.15987
PM7_Dipole_Debye	15.43045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.101
PM7_LUMO_Energy_ev	-3.519
PM7_COSMO_Area_square_ang	400.29
PM7_COSMO_Volue_cubic_ang	451.7
PM7_Electron_Affinity_ev	3.519
PM7_Ionization_Energy_ev	11.101
PM7_Energy_Gap_ev	7.582
PM7_Global_Hardness_ev	3.791
PM7_Global_Softness_ev	0.2637826431020839
PM7_Chemical_Potential_ev	-7.31
PM7_Electronigativity_ev	7.31
PM7_Back_Donation_Energy_ev	-0.94775
PM7_Electrophilicity_ev	7.047757847533632
OPENEYE_Name	3-butyl-~{N}-[2-(4-methylpiperazin-1-ium-1-yl)ethyl]-2-oxo-benzimidazole-1-carboxamide
SMILES	c1ccc2c(c1)n(c(=O)n2CCCC)C(=O)NCC[NH+]3CCN(CC3)C
Canonical_SMILES	CCCCn1c(=O)n(c2c1cccc2)C(=O)NCC[NH+]1CCN(CC1)C
InChI	1/C19H29N5O2/c1-3-4-10-23-16-7-5-6-8-17(16)24(19(23)26)18(25)20-9-11-22-14-12-21(2)13-15-22/h5-8H,3-4,9-15H2,1-2H3,(H,20,25)/p+1/fC19H30N5O2/h20,22H/q+1
InChI_3D	1S/C19H29N5O2/c1-3-4-10-23-16-7-5-6-8-17(16)24(19(23)26)18(25)20-9-11-22-14-12-21(2)13-15-22/h5-8H,3-4,9-15H2,1-2H3,(H,20,25)/p+1
AuxInfo	1/1/N:13,14,15,16,2,1,4,3,19,17,18,9,10,11,12,6,5,8,7,24,22,23,21,20,26,25/E:(12,13)(14,15)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s9;s10;;;s13;s15;s16;;s18;s5s7s8;s6s7s17;s9s10s14;s11s12s18;s8s19;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;s23;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;3.0029,1.262,0;5.2352,5.6342,0;4.3188,7.1072,0;4.3818,5.1032,0;3.4654,6.5762,0;3.9297,-5.1227,0;6.0486,7.1618,0;3.6207,-4.1716,0;3.3117,-3.2205,0;3.0028,-2.2695,0;2.9518,3.9073,0;2.6428,2.9563,0;2.6938,.311,0;2.6938,-1.3184,0;5.1995,6.6335,0;3.4927,5.5716,0;2.3337,2.0052,0;4.2858,-.5035,0;3.981,1.4699,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;5.7243,5.7381,0;5.422,5.1704,0;3.9853,7.4797,0;4.6281,7.5,0;4.7164,4.7316,0;4.0747,4.7086,0;2.9757,6.4751,0;3.2799,7.0405,0;4.4052,-4.9682,0;3.4541,-5.2772,0;4.0842,-5.5982,0;5.7845,7.5863,0;6.3127,6.7372,0;6.4731,7.4259,0;3.1452,-4.3261,0;4.0962,-4.0171,0;2.8362,-3.375,0;3.7873,-3.0661,0;2.5272,-2.424,0;3.4783,-2.115,0;2.4763,4.0618,0;3.4274,3.7528,0;3.1183,2.8017,0;2.1673,3.1108,0;1.8447,1.9013,0;2.9978,5.6431,0;
Duplicates	CHEMBL100313_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100313_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100313_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100313_p7.sdf