CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198863_p7 (2541811)

Formula C₂₂H₅₁N₄O

MW 387.67

InChIKey RTXALZLSMICZKV-FWXDJHGCNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 78

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 77

Rotat_Bonds 23

Unbranched_Chain 14

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.81

logP 1.3435

PSA 89.96

MR 122.954

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 441.08001

PM7_Total_Energy_ev -4407.90936

PM7_Electronic_Energy_ev -42829.04342

PM7_Dipole_Debye 21.508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.005

PM7_LUMO_Energy_ev -8.939

PM7_COSMO_Area_square_ang 485.12

PM7_COSMO_Volue_cubic_ang 586.58

PM7_Electron_Affinity_ev 8.939

PM7_Ionization_Energy_ev 17.005

PM7_Energy_Gap_ev 8.066

PM7_Global_Hardness_ev 4.033

PM7_Global_Softness_ev 0.24795437639474338

PM7_Chemical_Potential_ev -12.972

PM7_Electronigativity_ev 12.972

PM7_Back_Donation_Energy_ev -1.00825

PM7_Electrophilicity_ev 20.861986610463674

OPENEYE_Name 3-azaniumylpropyl-[4-[3-(dodecanoylamino)propylammonio]butyl]ammonium

SMILES C(=O)(CCCCCCCCCCC)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]

Canonical_SMILES CCCCCCCCCCCC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]

InChI 1/C22H48N4O/c1-2-3-4-5-6-7-8-9-10-15-22(27)26-21-14-20-25-18-12-11-17-24-19-13-16-23/h24-25H,2-21,23H2,1H3,(H,26,27)/p+3/fC22H51N4O/h23-26H/q+3

InChI_3D 1S/C22H48N4O/c1-2-3-4-5-6-7-8-9-10-15-22(27)26-21-14-20-25-18-12-11-17-24-19-13-16-23/h24-25H,2-21,23H2,1H3,(H,26,27)/p+3

AuxInfo 1/1/N:2,4,6,8,10,12,11,9,7,5,13,14,15,16,3,19,17,18,21,22,20,1,23,25,26,24,27/F:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCN+NN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;;s13;;;s13;s14;s15;s16;s15;s16;s19;s1s20;s17s21;s18s22;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s23;s25;s26;/rC:;-5.5,-9.5263,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;3,6.9282,0;2.5,6.0622,0;5,10.3923,0;.5,2.5981,0;3.5,7.7942,0;2,5.1962,0;5.5,11.2583,0;0,1.7321,0;4.5,9.5263,0;1,3.4641,0;6,12.1244,0;-.5,.866,0;4,8.6603,0;1.5,4.3301,0;1,0,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;4.567,10.6423,0;5.433,10.1423,0;.067,2.8481,0;.933,2.3481,0;3.933,7.5442,0;3.067,8.0442,0;2.433,4.9462,0;1.567,5.4462,0;5.933,11.0083,0;5.067,11.5083,0;.433,1.4821,0;-.433,1.9821,0;4.067,9.7763,0;4.933,9.2763,0;.567,3.7141,0;1.433,3.2141,0;6.433,11.8744,0;5.567,12.3744,0;-1,.866,0;4.433,8.4103,0;1.933,4.0801,0;6.25,12.5574,0;3.567,8.9103,0;1.067,4.5801,0;

Duplicates CHEMBL5198863_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198863_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198863_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198863_p7.sdf

Formula	C₂₂H₅₁N₄O
MW	387.67
InChIKey	RTXALZLSMICZKV-FWXDJHGCNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	78
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	77
Rotat_Bonds	23
Unbranched_Chain	14
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.81
logP	1.3435
PSA	89.96
MR	122.954
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	441.08001
PM7_Total_Energy_ev	-4407.90936
PM7_Electronic_Energy_ev	-42829.04342
PM7_Dipole_Debye	21.508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.005
PM7_LUMO_Energy_ev	-8.939
PM7_COSMO_Area_square_ang	485.12
PM7_COSMO_Volue_cubic_ang	586.58
PM7_Electron_Affinity_ev	8.939
PM7_Ionization_Energy_ev	17.005
PM7_Energy_Gap_ev	8.066
PM7_Global_Hardness_ev	4.033
PM7_Global_Softness_ev	0.24795437639474338
PM7_Chemical_Potential_ev	-12.972
PM7_Electronigativity_ev	12.972
PM7_Back_Donation_Energy_ev	-1.00825
PM7_Electrophilicity_ev	20.861986610463674
OPENEYE_Name	3-azaniumylpropyl-[4-[3-(dodecanoylamino)propylammonio]butyl]ammonium
SMILES	C(=O)(CCCCCCCCCCC)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]
Canonical_SMILES	CCCCCCCCCCCC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]
InChI	1/C22H48N4O/c1-2-3-4-5-6-7-8-9-10-15-22(27)26-21-14-20-25-18-12-11-17-24-19-13-16-23/h24-25H,2-21,23H2,1H3,(H,26,27)/p+3/fC22H51N4O/h23-26H/q+3
InChI_3D	1S/C22H48N4O/c1-2-3-4-5-6-7-8-9-10-15-22(27)26-21-14-20-25-18-12-11-17-24-19-13-16-23/h24-25H,2-21,23H2,1H3,(H,26,27)/p+3
AuxInfo	1/1/N:2,4,6,8,10,12,11,9,7,5,13,14,15,16,3,19,17,18,21,22,20,1,23,25,26,24,27/F:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCN+NN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10s11;;s13;;;s13;s14;s15;s16;s15;s16;s19;s1s20;s17s21;s18s22;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s23;s25;s26;/rC:;-5.5,-9.5263,0;-.5,-.866,0;-5,-8.6603,0;-1,-1.7321,0;-4.5,-7.7942,0;-1.5,-2.5981,0;-4,-6.9282,0;-2,-3.4641,0;-3.5,-6.0622,0;-2.5,-4.3301,0;-3,-5.1962,0;3,6.9282,0;2.5,6.0622,0;5,10.3923,0;.5,2.5981,0;3.5,7.7942,0;2,5.1962,0;5.5,11.2583,0;0,1.7321,0;4.5,9.5263,0;1,3.4641,0;6,12.1244,0;-.5,.866,0;4,8.6603,0;1.5,4.3301,0;1,0,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-5.75,-9.9593,0;-.067,-1.116,0;-.933,-.616,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;4.567,10.6423,0;5.433,10.1423,0;.067,2.8481,0;.933,2.3481,0;3.933,7.5442,0;3.067,8.0442,0;2.433,4.9462,0;1.567,5.4462,0;5.933,11.0083,0;5.067,11.5083,0;.433,1.4821,0;-.433,1.9821,0;4.067,9.7763,0;4.933,9.2763,0;.567,3.7141,0;1.433,3.2141,0;6.433,11.8744,0;5.567,12.3744,0;-1,.866,0;4.433,8.4103,0;1.933,4.0801,0;6.25,12.5574,0;3.567,8.9103,0;1.067,4.5801,0;
Duplicates	CHEMBL5198863_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198863_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198863_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198863_p7.sdf