CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197182_p7 (2540039)

Formula C₂₈H₃₃N₄

MW 425.6

InChIKey MODXHFBIMXXMRJ-MVRPFTQRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.13

logP 5.3137

PSA 25.5

MR 140.896

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 249.03101

PM7_Total_Energy_ev -4621.55427

PM7_Electronic_Energy_ev -42345.81128

PM7_Dipole_Debye 16.50508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.171

PM7_LUMO_Energy_ev -3.795

PM7_COSMO_Area_square_ang 474.9

PM7_COSMO_Volue_cubic_ang 559.43

PM7_Electron_Affinity_ev 3.795

PM7_Ionization_Energy_ev 10.171

PM7_Energy_Gap_ev 6.376

PM7_Global_Hardness_ev 3.188

PM7_Global_Softness_ev 0.3136762860727729

PM7_Chemical_Potential_ev -6.983

PM7_Electronigativity_ev 6.983

PM7_Back_Donation_Energy_ev -0.797

PM7_Electrophilicity_ev 7.647786856963614

OPENEYE_Name 1-[4-(4-benzhydrylpiperazin-4-ium-1-yl)butyl]pyrrolo[2,3-c]pyridine

SMILES c1ccc(cc1)C(c2ccccc2)[NH+]3CCN(CC3)CCCCn4ccc5c4cncc5

Canonical_SMILES c1ccc(cc1)C([NH+]1CCN(CC1)CCCCn1ccc2c1cncc2)c1ccccc1

InChI 1/C28H32N4/c1-3-9-25(10-4-1)28(26-11-5-2-6-12-26)32-21-19-30(20-22-32)16-7-8-17-31-18-14-24-13-15-29-23-27(24)31/h1-6,9-15,18,23,28H,7-8,16-17,19-22H2/p+1/fC28H33N4/h32H/q+1

InChI_3D 1S/C28H32N4/c1-3-9-25(10-4-1)28(26-11-5-2-6-12-26)32-21-19-30(20-22-32)16-7-8-17-31-18-14-24-13-15-29-23-27(24)31/h1-6,9-15,18,23,28H,7-8,16-17,19-22H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,25,24,7,8,9,10,11,12,13,27,26,15,20,21,22,23,14,16,17,18,19,28,29,31,30,32/E:(1,2)(3,4,5,6)(9,10,11,12)(19,20)(21,22)(25,26)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;;d12;s11s12;d7s8;d9s10;s14d16;;;s20;s21;;s24;s24;s25;s17s18;s13d14;s15s19s26;s20s21s27;s22s23s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s32;/rC:9.5383,-10.8969,0;4.3589,-12.1029,0;8.6576,-11.3706,0;9.5742,-9.8975,0;3.8852,-11.2222,0;5.3582,-12.1388,0;7.8041,-10.8395,0;8.7208,-9.3664,0;4.4162,-10.3687,0;5.8893,-11.2854,0;.868,.5079,0;2.6938,.311,0;;.868,-1.5037,0;3.2858,-.5036,0;1.736,0,0;7.8314,-9.8347,0;5.421,-10.396,0;1.736,-1.0071,0;5.2174,-6.279,0;3.5674,-6.815,0;5.5279,-7.2349,0;3.878,-7.7709,0;3.3117,-3.2205,0;3.6207,-4.1716,0;3.0028,-2.2695,0;3.9297,-5.1227,0;6.3456,-8.9102,0;0,-1.0058,0;2.6938,-1.3184,0;4.2387,-6.0738,0;4.8597,-7.9856,0;9.9628,-11.1611,0;4.0947,-12.5274,0;8.6418,-11.8703,0;10.0156,-9.6626,0;3.3854,-11.2064,0;5.5932,-12.5802,0;7.3638,-11.0764,0;8.7388,-8.8668,0;4.1794,-9.9284,0;6.389,-11.3034,0;.868,1.0079,0;2.8483,.7865,0;-.4337,.2487,0;.8677,-2.0037,0;3.7858,-.5036,0;5.2339,-5.7793,0;5.7124,-6.209,0;3.1257,-7.0493,0;3.2604,-6.4204,0;5.9689,-6.9994,0;5.8372,-7.6278,0;3.8586,-8.2706,0;3.3827,-7.8395,0;2.8362,-3.375,0;3.7873,-3.0661,0;4.0962,-4.0171,0;3.1452,-4.3261,0;2.5272,-2.424,0;3.4783,-2.115,0;4.4052,-4.9682,0;3.4541,-5.2772,0;6.6097,-8.4857,0;4.6715,-8.4488,0;

Duplicates CHEMBL5197182_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197182_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197182_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197182_p7.sdf

Formula	C₂₈H₃₃N₄
MW	425.6
InChIKey	MODXHFBIMXXMRJ-MVRPFTQRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.13
logP	5.3137
PSA	25.5
MR	140.896
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	249.03101
PM7_Total_Energy_ev	-4621.55427
PM7_Electronic_Energy_ev	-42345.81128
PM7_Dipole_Debye	16.50508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.171
PM7_LUMO_Energy_ev	-3.795
PM7_COSMO_Area_square_ang	474.9
PM7_COSMO_Volue_cubic_ang	559.43
PM7_Electron_Affinity_ev	3.795
PM7_Ionization_Energy_ev	10.171
PM7_Energy_Gap_ev	6.376
PM7_Global_Hardness_ev	3.188
PM7_Global_Softness_ev	0.3136762860727729
PM7_Chemical_Potential_ev	-6.983
PM7_Electronigativity_ev	6.983
PM7_Back_Donation_Energy_ev	-0.797
PM7_Electrophilicity_ev	7.647786856963614
OPENEYE_Name	1-[4-(4-benzhydrylpiperazin-4-ium-1-yl)butyl]pyrrolo[2,3-c]pyridine
SMILES	c1ccc(cc1)C(c2ccccc2)[NH+]3CCN(CC3)CCCCn4ccc5c4cncc5
Canonical_SMILES	c1ccc(cc1)C([NH+]1CCN(CC1)CCCCn1ccc2c1cncc2)c1ccccc1
InChI	1/C28H32N4/c1-3-9-25(10-4-1)28(26-11-5-2-6-12-26)32-21-19-30(20-22-32)16-7-8-17-31-18-14-24-13-15-29-23-27(24)31/h1-6,9-15,18,23,28H,7-8,16-17,19-22H2/p+1/fC28H33N4/h32H/q+1
InChI_3D	1S/C28H32N4/c1-3-9-25(10-4-1)28(26-11-5-2-6-12-26)32-21-19-30(20-22-32)16-7-8-17-31-18-14-24-13-15-29-23-27(24)31/h1-6,9-15,18,23,28H,7-8,16-17,19-22H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,25,24,7,8,9,10,11,12,13,27,26,15,20,21,22,23,14,16,17,18,19,28,29,31,30,32/E:(1,2)(3,4,5,6)(9,10,11,12)(19,20)(21,22)(25,26)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;;d12;s11s12;d7s8;d9s10;s14d16;;;s20;s21;;s24;s24;s25;s17s18;s13d14;s15s19s26;s20s21s27;s22s23s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s32;/rC:9.5383,-10.8969,0;4.3589,-12.1029,0;8.6576,-11.3706,0;9.5742,-9.8975,0;3.8852,-11.2222,0;5.3582,-12.1388,0;7.8041,-10.8395,0;8.7208,-9.3664,0;4.4162,-10.3687,0;5.8893,-11.2854,0;.868,.5079,0;2.6938,.311,0;;.868,-1.5037,0;3.2858,-.5036,0;1.736,0,0;7.8314,-9.8347,0;5.421,-10.396,0;1.736,-1.0071,0;5.2174,-6.279,0;3.5674,-6.815,0;5.5279,-7.2349,0;3.878,-7.7709,0;3.3117,-3.2205,0;3.6207,-4.1716,0;3.0028,-2.2695,0;3.9297,-5.1227,0;6.3456,-8.9102,0;0,-1.0058,0;2.6938,-1.3184,0;4.2387,-6.0738,0;4.8597,-7.9856,0;9.9628,-11.1611,0;4.0947,-12.5274,0;8.6418,-11.8703,0;10.0156,-9.6626,0;3.3854,-11.2064,0;5.5932,-12.5802,0;7.3638,-11.0764,0;8.7388,-8.8668,0;4.1794,-9.9284,0;6.389,-11.3034,0;.868,1.0079,0;2.8483,.7865,0;-.4337,.2487,0;.8677,-2.0037,0;3.7858,-.5036,0;5.2339,-5.7793,0;5.7124,-6.209,0;3.1257,-7.0493,0;3.2604,-6.4204,0;5.9689,-6.9994,0;5.8372,-7.6278,0;3.8586,-8.2706,0;3.3827,-7.8395,0;2.8362,-3.375,0;3.7873,-3.0661,0;4.0962,-4.0171,0;3.1452,-4.3261,0;2.5272,-2.424,0;3.4783,-2.115,0;4.4052,-4.9682,0;3.4541,-5.2772,0;6.6097,-8.4857,0;4.6715,-8.4488,0;
Duplicates	CHEMBL5197182_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197182_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197182_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197182_p7.sdf