CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199183_p7 (2542136)

Formula C₂₆H₄₄N₃

MW 398.65

InChIKey JNHBUJVXUSKTKS-PVAJFCBXNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.04

logP 4.6861

PSA 23.47

MR 129.919

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.82375

PM7_Total_Energy_ev -4340.37232

PM7_Electronic_Energy_ev -43496.40741

PM7_Dipole_Debye 13.32858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.299

PM7_LUMO_Energy_ev -3.334

PM7_COSMO_Area_square_ang 469.59

PM7_COSMO_Volue_cubic_ang 570.93

PM7_Electron_Affinity_ev 3.334

PM7_Ionization_Energy_ev 11.299

PM7_Energy_Gap_ev 7.965

PM7_Global_Hardness_ev 3.9825

PM7_Global_Softness_ev 0.25109855618330196

PM7_Chemical_Potential_ev -7.3165

PM7_Electronigativity_ev 7.3165

PM7_Back_Donation_Energy_ev -0.995625

PM7_Electrophilicity_ev 6.72080003138732

OPENEYE_Name (~{S})-butyl-[(1~{S})-1-[[2-cycloheptylethyl(methyl)amino]methyl]-2-(1~{H}-indol-3-yl)ethyl]-methyl-ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CC(CN(C)CCC3CCCCCC3)[NH+](C)CCCC

Canonical_SMILES CCCC[N@@H+]([C@@H](Cc1c[nH]c2c1cccc2)CN(CCC1CCCCCC1)C)C

InChI 1/C26H43N3/c1-4-5-17-29(3)24(19-23-20-27-26-15-11-10-14-25(23)26)21-28(2)18-16-22-12-8-6-7-9-13-22/h10-11,14-15,20,22,24,27H,4-9,12-13,16-19,21H2,1-3H3/p+1/fC26H44N3/h29H/q+1

InChI_3D 1S/C26H43N3/c1-4-5-17-29(3)24(19-23-20-27-26-15-11-10-14-25(23)26)21-28(2)18-16-22-12-8-6-7-9-13-22/h10-11,14-15,20,22,24,27H,4-9,12-13,16-19,21H2,1-3H3/p+1/t24-/m0/s1

AuxInfo 1/1/N:16,17,18,21,22,9,10,11,12,1,2,13,14,3,4,20,24,23,19,5,25,15,7,26,6,8,27,28,29/E:(6,7)(8,9)(12,13)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s9;s9;s10;s11;s12;s13s14;;;;s7;s15;s16;s21;s20;s22;;s19s25;s5s8;s17s23s25;s18s24s26;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;8.8601,-6.1945,0;7.8733,-6.3563,0;9.3502,-5.3147,0;7.1241,-5.6834,0;8.9672,-4.3841,0;7.1788,-4.6819,0;8.0006,-4.1061,0;-1.4436,-3.7595,0;5.4218,-.6186,0;2.6696,-3.4747,0;3.0028,-1.2636,0;6.7001,-2.935,0;-.4925,-3.4505,0;.4585,-3.1416,0;5.957,-2.2659,0;1.4096,-2.8326,0;4.2628,-1.9057,0;3.3117,-2.2146,0;2.6938,1.3169,0;5.2139,-1.5967,0;2.3607,-2.5236,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;9.34,-6.3349,0;8.8296,-6.6936,0;8.0625,-6.8191,0;7.4645,-6.6441,0;9.7587,-5.0265,0;9.722,-5.649,0;6.8818,-6.1208,0;6.6436,-5.5451,0;8.9955,-3.8849,0;9.4602,-4.3011,0;6.6858,-4.7652,0;6.9891,-4.2193,0;8.2432,-3.6689,0;-1.2891,-4.235,0;-1.5981,-3.284,0;-1.9192,-3.914,0;4.9328,-.5146,0;5.9109,-.7225,0;5.5258,-.1295,0;3.1452,-3.3202,0;2.1941,-3.6292,0;2.8241,-3.9502,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.3655,-3.3066,0;7.0347,-2.5635,0;-.3381,-3.9261,0;-.647,-2.975,0;.304,-2.666,0;.613,-3.6171,0;5.6224,-2.6374,0;6.2916,-1.8943,0;1.2551,-2.357,0;1.5641,-3.3081,0;4.1083,-1.4301,0;4.4173,-2.3812,0;3.4662,-2.6902,0;2.8483,1.7924,0;2.2062,-2.0481,0;

Duplicates CHEMBL5199183_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199183_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199183_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199183_p7.sdf

Formula	C₂₆H₄₄N₃
MW	398.65
InChIKey	JNHBUJVXUSKTKS-PVAJFCBXNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.04
logP	4.6861
PSA	23.47
MR	129.919
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.82375
PM7_Total_Energy_ev	-4340.37232
PM7_Electronic_Energy_ev	-43496.40741
PM7_Dipole_Debye	13.32858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.299
PM7_LUMO_Energy_ev	-3.334
PM7_COSMO_Area_square_ang	469.59
PM7_COSMO_Volue_cubic_ang	570.93
PM7_Electron_Affinity_ev	3.334
PM7_Ionization_Energy_ev	11.299
PM7_Energy_Gap_ev	7.965
PM7_Global_Hardness_ev	3.9825
PM7_Global_Softness_ev	0.25109855618330196
PM7_Chemical_Potential_ev	-7.3165
PM7_Electronigativity_ev	7.3165
PM7_Back_Donation_Energy_ev	-0.995625
PM7_Electrophilicity_ev	6.72080003138732
OPENEYE_Name	(~{S})-butyl-[(1~{S})-1-[[2-cycloheptylethyl(methyl)amino]methyl]-2-(1~{H}-indol-3-yl)ethyl]-methyl-ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC(CN(C)CCC3CCCCCC3)[NH+](C)CCCC
Canonical_SMILES	CCCC[N@@H+]([C@@H](Cc1c[nH]c2c1cccc2)CN(CCC1CCCCCC1)C)C
InChI	1/C26H43N3/c1-4-5-17-29(3)24(19-23-20-27-26-15-11-10-14-25(23)26)21-28(2)18-16-22-12-8-6-7-9-13-22/h10-11,14-15,20,22,24,27H,4-9,12-13,16-19,21H2,1-3H3/p+1/fC26H44N3/h29H/q+1
InChI_3D	1S/C26H43N3/c1-4-5-17-29(3)24(19-23-20-27-26-15-11-10-14-25(23)26)21-28(2)18-16-22-12-8-6-7-9-13-22/h10-11,14-15,20,22,24,27H,4-9,12-13,16-19,21H2,1-3H3/p+1/t24-/m0/s1
AuxInfo	1/1/N:16,17,18,21,22,9,10,11,12,1,2,13,14,3,4,20,24,23,19,5,25,15,7,26,6,8,27,28,29/E:(6,7)(8,9)(12,13)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s9;s9;s10;s11;s12;s13s14;;;;s7;s15;s16;s21;s20;s22;;s19s25;s5s8;s17s23s25;s18s24s26;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;8.8601,-6.1945,0;7.8733,-6.3563,0;9.3502,-5.3147,0;7.1241,-5.6834,0;8.9672,-4.3841,0;7.1788,-4.6819,0;8.0006,-4.1061,0;-1.4436,-3.7595,0;5.4218,-.6186,0;2.6696,-3.4747,0;3.0028,-1.2636,0;6.7001,-2.935,0;-.4925,-3.4505,0;.4585,-3.1416,0;5.957,-2.2659,0;1.4096,-2.8326,0;4.2628,-1.9057,0;3.3117,-2.2146,0;2.6938,1.3169,0;5.2139,-1.5967,0;2.3607,-2.5236,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;9.34,-6.3349,0;8.8296,-6.6936,0;8.0625,-6.8191,0;7.4645,-6.6441,0;9.7587,-5.0265,0;9.722,-5.649,0;6.8818,-6.1208,0;6.6436,-5.5451,0;8.9955,-3.8849,0;9.4602,-4.3011,0;6.6858,-4.7652,0;6.9891,-4.2193,0;8.2432,-3.6689,0;-1.2891,-4.235,0;-1.5981,-3.284,0;-1.9192,-3.914,0;4.9328,-.5146,0;5.9109,-.7225,0;5.5258,-.1295,0;3.1452,-3.3202,0;2.1941,-3.6292,0;2.8241,-3.9502,0;2.5272,-1.4181,0;3.4783,-1.1091,0;6.3655,-3.3066,0;7.0347,-2.5635,0;-.3381,-3.9261,0;-.647,-2.975,0;.304,-2.666,0;.613,-3.6171,0;5.6224,-2.6374,0;6.2916,-1.8943,0;1.2551,-2.357,0;1.5641,-3.3081,0;4.1083,-1.4301,0;4.4173,-2.3812,0;3.4662,-2.6902,0;2.8483,1.7924,0;2.2062,-2.0481,0;
Duplicates	CHEMBL5199183_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199183_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199183_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199183_p7.sdf