CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190112_m1_p7 (2532288)

Formula C₂₂H₃₆N₃

MW 342.55

InChIKey DOZSHRHTSFPOFO-KSOVGOCHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 13

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.33

logP 4.8653

PSA 45.46

MR 110.733

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 169.23964

PM7_Total_Energy_ev -3740.0921

PM7_Electronic_Energy_ev -29653.618

PM7_Dipole_Debye 40.0292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.792

PM7_LUMO_Energy_ev -4.183

PM7_COSMO_Area_square_ang 454.3

PM7_COSMO_Volue_cubic_ang 478.64

PM7_Electron_Affinity_ev 4.183

PM7_Ionization_Energy_ev 10.792

PM7_Energy_Gap_ev 6.609

PM7_Global_Hardness_ev 3.3045

PM7_Global_Softness_ev 0.30261764260856405

PM7_Chemical_Potential_ev -7.4875

PM7_Electronigativity_ev 7.4875

PM7_Back_Donation_Energy_ev -0.826125

PM7_Electrophilicity_ev 8.48277443637464

OPENEYE_Name 3-[3-(4-decylphenyl)pyrazol-1-yl]propylammonium

SMILES c1cc(ccc1c2ccn(n2)CCC[NH3+])CCCCCCCCCC

Canonical_SMILES CCCCCCCCCCc1ccc(cc1)c1ccn(n1)CCC[NH3+]

InChI 1/C22H35N3/c1-2-3-4-5-6-7-8-9-11-20-12-14-21(15-13-20)22-16-19-25(24-22)18-10-17-23/h12-16,19H,2-11,17-18,23H2,1H3/p+1/fC22H36N3/h23H/q+1

InChI_3D 1S/C22H35N3/c1-2-3-4-5-6-7-8-9-11-20-12-14-21(15-13-20)22-16-19-25(24-22)18-10-17-23/h12-16,19H,2-11,17-18,23H2,1H3/p+1

AuxInfo 1/1/N:10,12,14,16,18,19,17,15,13,20,11,3,4,1,2,5,22,21,6,8,7,9,25,23,24/E:(12,13)(14,15)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5s7;;s8;s10;s11;s12;s13;s14;s15;s16;s17s18;;s20;s20;d9;s6s21s23;s22;s1;s2;s3;s4;s5;s6;s10;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;s25;s25;s25;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;;1.0015,0,0;-1.2577,1.2604,0;-3.1699,1.8809,0;-.3065,.9518,0;-12.6818,4.9671,0;-4.1211,2.1895,0;-11.7306,4.6585,0;-5.0723,2.4981,0;-10.7794,4.3499,0;-6.0235,2.8068,0;-9.8282,4.0413,0;-6.9747,3.1154,0;-8.877,3.7326,0;-7.9259,3.424,0;3.2163,1.5672,0;2.2648,1.2595,0;4.1678,1.8749,0;.5008,1.5426,0;1.3133,.9518,0;5.1193,2.1825,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;1.2949,-.4049,0;-12.5275,5.4427,0;-12.8361,4.4916,0;-13.1574,5.1215,0;-4.2754,1.7139,0;-3.9668,2.6651,0;-11.8849,4.1829,0;-11.5763,5.1341,0;-5.2266,2.0225,0;-4.918,2.9737,0;-10.9337,3.8743,0;-10.6251,4.8255,0;-6.1778,2.3312,0;-5.8692,3.2824,0;-9.9825,3.5657,0;-9.6739,4.5169,0;-7.129,2.6398,0;-6.8204,3.591,0;-9.0314,3.257,0;-8.7227,4.2082,0;-7.7715,3.8996,0;-8.0802,2.9484,0;3.0624,2.0429,0;3.3701,1.0914,0;2.4186,.7837,0;2.1109,1.7352,0;4.0139,2.3506,0;4.3216,1.3991,0;4.9654,2.6583,0;5.2731,1.7068,0;5.595,2.3364,0;

Duplicates CHEMBL5190112_m1_p7;CHEMBL5222083_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190112_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190112_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190112_m1_p7.sdf

Formula	C₂₂H₃₆N₃
MW	342.55
InChIKey	DOZSHRHTSFPOFO-KSOVGOCHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	13
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.33
logP	4.8653
PSA	45.46
MR	110.733
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	169.23964
PM7_Total_Energy_ev	-3740.0921
PM7_Electronic_Energy_ev	-29653.618
PM7_Dipole_Debye	40.0292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.792
PM7_LUMO_Energy_ev	-4.183
PM7_COSMO_Area_square_ang	454.3
PM7_COSMO_Volue_cubic_ang	478.64
PM7_Electron_Affinity_ev	4.183
PM7_Ionization_Energy_ev	10.792
PM7_Energy_Gap_ev	6.609
PM7_Global_Hardness_ev	3.3045
PM7_Global_Softness_ev	0.30261764260856405
PM7_Chemical_Potential_ev	-7.4875
PM7_Electronigativity_ev	7.4875
PM7_Back_Donation_Energy_ev	-0.826125
PM7_Electrophilicity_ev	8.48277443637464
OPENEYE_Name	3-[3-(4-decylphenyl)pyrazol-1-yl]propylammonium
SMILES	c1cc(ccc1c2ccn(n2)CCC[NH3+])CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCc1ccc(cc1)c1ccn(n1)CCC[NH3+]
InChI	1/C22H35N3/c1-2-3-4-5-6-7-8-9-11-20-12-14-21(15-13-20)22-16-19-25(24-22)18-10-17-23/h12-16,19H,2-11,17-18,23H2,1H3/p+1/fC22H36N3/h23H/q+1
InChI_3D	1S/C22H35N3/c1-2-3-4-5-6-7-8-9-11-20-12-14-21(15-13-20)22-16-19-25(24-22)18-10-17-23/h12-16,19H,2-11,17-18,23H2,1H3/p+1
AuxInfo	1/1/N:10,12,14,16,18,19,17,15,13,20,11,3,4,1,2,5,22,21,6,8,7,9,25,23,24/E:(12,13)(14,15)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5s7;;s8;s10;s11;s12;s13;s14;s15;s16;s17s18;;s20;s20;d9;s6s21s23;s22;s1;s2;s3;s4;s5;s6;s10;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;s25;s25;s25;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;;1.0015,0,0;-1.2577,1.2604,0;-3.1699,1.8809,0;-.3065,.9518,0;-12.6818,4.9671,0;-4.1211,2.1895,0;-11.7306,4.6585,0;-5.0723,2.4981,0;-10.7794,4.3499,0;-6.0235,2.8068,0;-9.8282,4.0413,0;-6.9747,3.1154,0;-8.877,3.7326,0;-7.9259,3.424,0;3.2163,1.5672,0;2.2648,1.2595,0;4.1678,1.8749,0;.5008,1.5426,0;1.3133,.9518,0;5.1193,2.1825,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;-.2944,-.4041,0;1.2949,-.4049,0;-12.5275,5.4427,0;-12.8361,4.4916,0;-13.1574,5.1215,0;-4.2754,1.7139,0;-3.9668,2.6651,0;-11.8849,4.1829,0;-11.5763,5.1341,0;-5.2266,2.0225,0;-4.918,2.9737,0;-10.9337,3.8743,0;-10.6251,4.8255,0;-6.1778,2.3312,0;-5.8692,3.2824,0;-9.9825,3.5657,0;-9.6739,4.5169,0;-7.129,2.6398,0;-6.8204,3.591,0;-9.0314,3.257,0;-8.7227,4.2082,0;-7.7715,3.8996,0;-8.0802,2.9484,0;3.0624,2.0429,0;3.3701,1.0914,0;2.4186,.7837,0;2.1109,1.7352,0;4.0139,2.3506,0;4.3216,1.3991,0;4.9654,2.6583,0;5.2731,1.7068,0;5.595,2.3364,0;
Duplicates	CHEMBL5190112_m1_p7;CHEMBL5222083_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190112_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190112_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190112_m1_p7.sdf