CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05501_p7 (5476)

Formula C₂₁H₂₉N₅

MW 351.49

InChIKey WVLHHLRVNDMIAR-WPKRYORYNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 1.4425

PSA 73.65

MR 107.961

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 402.06518

PM7_Total_Energy_ev -3886.41181

PM7_Electronic_Energy_ev -35533.34974

PM7_Dipole_Debye 12.72844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.306

PM7_LUMO_Energy_ev -5.99

PM7_COSMO_Area_square_ang 370.21

PM7_COSMO_Volue_cubic_ang 452.58

PM7_Electron_Affinity_ev 5.99

PM7_Ionization_Energy_ev 14.306

PM7_Energy_Gap_ev 8.316

PM7_Global_Hardness_ev 4.158

PM7_Global_Softness_ev 0.2405002405002405

PM7_Chemical_Potential_ev -10.148

PM7_Electronigativity_ev 10.148

PM7_Back_Donation_Energy_ev -1.0395

PM7_Electrophilicity_ev 12.383586339586339

OPENEYE_Name (~{S})-4-azaniumylbutyl-(1~{H}-benzimidazol-2-ylmethyl)-[(8~{S})-5,6,7,8-tetrahydroquinolin-8-yl]ammonium

SMILES c1ccc2c(c1)nc([nH]2)C[NH+](C3c4c(cccn4)CCC3)CCCC[NH3+]

Canonical_SMILES [NH3+]CCCC[N@H+]([C@H]1CCCc2c1nccc2)Cc1nc2c([nH]1)cccc2

InChI 1/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/p+2/fC21H29N5/h22,24,26H/q+2

InChI_3D 1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/p+2/t19-/m0/s1

AuxInfo 1/1/N:1,2,18,19,14,3,13,4,5,6,15,20,7,21,17,8,9,10,16,12,11,25,22,23,24,26/E:(1,2)(9,10)(17,18)(24,25)/F:2,1,18,19,14,3,13,4,6,5,15,20,7,21,17,8,10,9,16,12,11,25,22,24,23,26/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d8;;s8;s13;s14;s11s15;s12;;s18;s18;s19;d7s11;s9d12;s10s12;s20;s16s17s21;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s25;s25;s26;/rC:4.1091,5.8786,0;3.461,6.6478,0;3.4805,-.0073,0;2.6039,-.5053,0;3.7661,4.9385,0;2.4699,6.4769,0;3.4848,1.0014,0;1.7371,0,0;2.7823,4.759,0;2.1334,5.5292,0;1.7414,1.0089,0;1.2727,4.1455,0;.8707,-.4993,0;;0,1.0089,0;.8707,1.5185,0;.508,3.5012,0;-2.1897,5.1512,0;-1.5454,4.3864,0;-2.834,5.9159,0;-.9011,3.6216,0;2.6125,1.5125,0;2.2505,3.9038,0;1.2006,5.1499,0;-3.4783,6.6807,0;-.2568,2.8569,0;4.6014,5.9657,0;3.6324,7.1175,0;3.9121,-.2597,0;2.6011,-1.0053,0;4.0885,4.5563,0;2.1478,6.8592,0;3.9191,1.2491,0;1.1923,-.8822,0;.55,-.8829,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;1.1928,1.9009,0;.1858,3.8835,0;.8301,3.1188,0;-1.8073,5.4733,0;-2.5721,4.829,0;-1.9278,4.0643,0;-1.163,4.7086,0;-2.4516,6.2381,0;-3.2164,5.5938,0;-1.2835,3.2995,0;-.5187,3.9438,0;.776,5.4139,0;-3.0959,7.0029,0;-3.8607,6.3586,0;-3.8005,7.0631,0;-.6392,2.5347,0;

Duplicates DB05501_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05501_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05501_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05501_p7.sdf

Formula	C₂₁H₂₉N₅
MW	351.49
InChIKey	WVLHHLRVNDMIAR-WPKRYORYNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	1.4425
PSA	73.65
MR	107.961
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	402.06518
PM7_Total_Energy_ev	-3886.41181
PM7_Electronic_Energy_ev	-35533.34974
PM7_Dipole_Debye	12.72844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.306
PM7_LUMO_Energy_ev	-5.99
PM7_COSMO_Area_square_ang	370.21
PM7_COSMO_Volue_cubic_ang	452.58
PM7_Electron_Affinity_ev	5.99
PM7_Ionization_Energy_ev	14.306
PM7_Energy_Gap_ev	8.316
PM7_Global_Hardness_ev	4.158
PM7_Global_Softness_ev	0.2405002405002405
PM7_Chemical_Potential_ev	-10.148
PM7_Electronigativity_ev	10.148
PM7_Back_Donation_Energy_ev	-1.0395
PM7_Electrophilicity_ev	12.383586339586339
OPENEYE_Name	(~{S})-4-azaniumylbutyl-(1~{H}-benzimidazol-2-ylmethyl)-[(8~{S})-5,6,7,8-tetrahydroquinolin-8-yl]ammonium
SMILES	c1ccc2c(c1)nc([nH]2)C[NH+](C3c4c(cccn4)CCC3)CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[N@H+]([C@H]1CCCc2c1nccc2)Cc1nc2c([nH]1)cccc2
InChI	1/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/p+2/fC21H29N5/h22,24,26H/q+2
InChI_3D	1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/p+2/t19-/m0/s1
AuxInfo	1/1/N:1,2,18,19,14,3,13,4,5,6,15,20,7,21,17,8,9,10,16,12,11,25,22,23,24,26/E:(1,2)(9,10)(17,18)(24,25)/F:2,1,18,19,14,3,13,4,6,5,15,20,7,21,17,8,10,9,16,12,11,25,22,24,23,26/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d8;;s8;s13;s14;s11s15;s12;;s18;s18;s19;d7s11;s9d12;s10s12;s20;s16s17s21;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s25;s25;s26;/rC:4.1091,5.8786,0;3.461,6.6478,0;3.4805,-.0073,0;2.6039,-.5053,0;3.7661,4.9385,0;2.4699,6.4769,0;3.4848,1.0014,0;1.7371,0,0;2.7823,4.759,0;2.1334,5.5292,0;1.7414,1.0089,0;1.2727,4.1455,0;.8707,-.4993,0;;0,1.0089,0;.8707,1.5185,0;.508,3.5012,0;-2.1897,5.1512,0;-1.5454,4.3864,0;-2.834,5.9159,0;-.9011,3.6216,0;2.6125,1.5125,0;2.2505,3.9038,0;1.2006,5.1499,0;-3.4783,6.6807,0;-.2568,2.8569,0;4.6014,5.9657,0;3.6324,7.1175,0;3.9121,-.2597,0;2.6011,-1.0053,0;4.0885,4.5563,0;2.1478,6.8592,0;3.9191,1.2491,0;1.1923,-.8822,0;.55,-.8829,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;1.1928,1.9009,0;.1858,3.8835,0;.8301,3.1188,0;-1.8073,5.4733,0;-2.5721,4.829,0;-1.9278,4.0643,0;-1.163,4.7086,0;-2.4516,6.2381,0;-3.2164,5.5938,0;-1.2835,3.2995,0;-.5187,3.9438,0;.776,5.4139,0;-3.0959,7.0029,0;-3.8607,6.3586,0;-3.8005,7.0631,0;-.6392,2.5347,0;
Duplicates	DB05501_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05501_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05501_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05501_p7.sdf