CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195646_p7 (2538380)

Formula C₂₉H₃₄N₃

MW 424.61

InChIKey LMHLQJPFNQJKMD-PVFVIIGHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.11

logP 5.9187

PSA 12.61

MR 143.101

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 238.86367

PM7_Total_Energy_ev -4571.83973

PM7_Electronic_Energy_ev -42215.42267

PM7_Dipole_Debye 16.41332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.766

PM7_LUMO_Energy_ev -3.777

PM7_COSMO_Area_square_ang 478.5

PM7_COSMO_Volue_cubic_ang 563.94

PM7_Electron_Affinity_ev 3.777

PM7_Ionization_Energy_ev 9.766

PM7_Energy_Gap_ev 5.989

PM7_Global_Hardness_ev 2.9945

PM7_Global_Softness_ev 0.33394556687259974

PM7_Chemical_Potential_ev -6.7715

PM7_Electronigativity_ev 6.7715

PM7_Back_Donation_Energy_ev -0.748625

PM7_Electrophilicity_ev 7.656238478877943

OPENEYE_Name 1-[4-(4-benzhydrylpiperazin-4-ium-1-yl)butyl]indole

SMILES c1ccc(cc1)C(c2ccccc2)[NH+]3CCN(CC3)CCCCn4ccc5c4cccc5

Canonical_SMILES c1ccc(cc1)C(c1ccccc1)[NH+]1CCN(CC1)CCCCn1ccc2c1cccc2

InChI 1/C29H33N3/c1-3-12-26(13-4-1)29(27-14-5-2-6-15-27)32-23-21-30(22-24-32)18-9-10-19-31-20-17-25-11-7-8-16-28(25)31/h1-8,11-17,20,29H,9-10,18-19,21-24H2/p+1/fC29H34N3/h32H/q+1

InChI_3D 1S/C29H33N3/c1-3-12-26(13-4-1)29(27-14-5-2-6-15-27)32-23-21-30(22-24-32)18-9-10-19-31-20-17-25-11-7-8-16-28(25)31/h1-8,11-17,20,29H,9-10,18-19,21-24H2/p+1

AuxInfo 1/1/N:1,2,4,5,6,7,3,8,26,25,9,10,11,12,13,14,15,28,27,16,21,22,23,24,17,18,19,20,29,31,30,32/E:(1,2)(3,4,5,6)(12,13,14,15)(21,22)(23,24)(26,27)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;;d15;d9s15;d10s11;d12s13;d14s17;;;s21;s22;;s25;s25;s26;s18s19;s16s20s27;s21s22s28;s23s24s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s32;/rC:2.7859,13.0892,0;7.6851,11.0207,0;;3.7768,12.9548,0;2.1694,12.3017,0;7.5508,10.0298,0;6.8977,11.6372,0;0,1.0058,0;.868,-.4978,0;4.1552,12.0235,0;2.5478,11.3704,0;6.6195,9.6514,0;5.9664,11.2588,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;3.5426,11.2266,0;5.8226,10.264,0;1.736,1.0058,0;3.5676,6.8135,0;5.2175,6.2774,0;3.8782,7.7694,0;5.5281,7.2333,0;3.3118,3.219,0;3.6208,4.1701,0;3.0028,2.268,0;3.9298,5.1211,0;4.2013,9.6053,0;2.6938,1.3169,0;4.2388,6.0722,0;4.86,7.984,0;2.5977,13.5524,0;8.1484,11.2089,0;-.4327,-.2506,0;4.0833,13.3498,0;1.6743,12.3711,0;7.9458,9.7233,0;6.967,12.1324,0;-.4337,1.2545,0;.8677,-.9978,0;4.6507,11.9563,0;2.2396,10.9768,0;6.5523,9.156,0;5.5727,11.5671,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;3.2605,6.4189,0;3.1259,7.0478,0;5.7126,6.2074,0;5.2341,5.7777,0;3.383,7.838,0;3.8588,8.269,0;5.8375,7.6261,0;5.9691,6.9977,0;3.7873,3.0645,0;2.8363,3.3735,0;3.1453,4.3246,0;4.0963,4.0156,0;3.4783,2.1135,0;2.5273,2.4225,0;3.4543,5.2756,0;4.4054,4.9666,0;3.7381,9.4171,0;5.2845,8.2482,0;

Duplicates CHEMBL5195646_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195646_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195646_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195646_p7.sdf

Formula	C₂₉H₃₄N₃
MW	424.61
InChIKey	LMHLQJPFNQJKMD-PVFVIIGHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.11
logP	5.9187
PSA	12.61
MR	143.101
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	238.86367
PM7_Total_Energy_ev	-4571.83973
PM7_Electronic_Energy_ev	-42215.42267
PM7_Dipole_Debye	16.41332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.766
PM7_LUMO_Energy_ev	-3.777
PM7_COSMO_Area_square_ang	478.5
PM7_COSMO_Volue_cubic_ang	563.94
PM7_Electron_Affinity_ev	3.777
PM7_Ionization_Energy_ev	9.766
PM7_Energy_Gap_ev	5.989
PM7_Global_Hardness_ev	2.9945
PM7_Global_Softness_ev	0.33394556687259974
PM7_Chemical_Potential_ev	-6.7715
PM7_Electronigativity_ev	6.7715
PM7_Back_Donation_Energy_ev	-0.748625
PM7_Electrophilicity_ev	7.656238478877943
OPENEYE_Name	1-[4-(4-benzhydrylpiperazin-4-ium-1-yl)butyl]indole
SMILES	c1ccc(cc1)C(c2ccccc2)[NH+]3CCN(CC3)CCCCn4ccc5c4cccc5
Canonical_SMILES	c1ccc(cc1)C(c1ccccc1)[NH+]1CCN(CC1)CCCCn1ccc2c1cccc2
InChI	1/C29H33N3/c1-3-12-26(13-4-1)29(27-14-5-2-6-15-27)32-23-21-30(22-24-32)18-9-10-19-31-20-17-25-11-7-8-16-28(25)31/h1-8,11-17,20,29H,9-10,18-19,21-24H2/p+1/fC29H34N3/h32H/q+1
InChI_3D	1S/C29H33N3/c1-3-12-26(13-4-1)29(27-14-5-2-6-15-27)32-23-21-30(22-24-32)18-9-10-19-31-20-17-25-11-7-8-16-28(25)31/h1-8,11-17,20,29H,9-10,18-19,21-24H2/p+1
AuxInfo	1/1/N:1,2,4,5,6,7,3,8,26,25,9,10,11,12,13,14,15,28,27,16,21,22,23,24,17,18,19,20,29,31,30,32/E:(1,2)(3,4,5,6)(12,13,14,15)(21,22)(23,24)(26,27)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;;d15;d9s15;d10s11;d12s13;d14s17;;;s21;s22;;s25;s25;s26;s18s19;s16s20s27;s21s22s28;s23s24s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s32;/rC:2.7859,13.0892,0;7.6851,11.0207,0;;3.7768,12.9548,0;2.1694,12.3017,0;7.5508,10.0298,0;6.8977,11.6372,0;0,1.0058,0;.868,-.4978,0;4.1552,12.0235,0;2.5478,11.3704,0;6.6195,9.6514,0;5.9664,11.2588,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;3.5426,11.2266,0;5.8226,10.264,0;1.736,1.0058,0;3.5676,6.8135,0;5.2175,6.2774,0;3.8782,7.7694,0;5.5281,7.2333,0;3.3118,3.219,0;3.6208,4.1701,0;3.0028,2.268,0;3.9298,5.1211,0;4.2013,9.6053,0;2.6938,1.3169,0;4.2388,6.0722,0;4.86,7.984,0;2.5977,13.5524,0;8.1484,11.2089,0;-.4327,-.2506,0;4.0833,13.3498,0;1.6743,12.3711,0;7.9458,9.7233,0;6.967,12.1324,0;-.4337,1.2545,0;.8677,-.9978,0;4.6507,11.9563,0;2.2396,10.9768,0;6.5523,9.156,0;5.5727,11.5671,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;3.2605,6.4189,0;3.1259,7.0478,0;5.7126,6.2074,0;5.2341,5.7777,0;3.383,7.838,0;3.8588,8.269,0;5.8375,7.6261,0;5.9691,6.9977,0;3.7873,3.0645,0;2.8363,3.3735,0;3.1453,4.3246,0;4.0963,4.0156,0;3.4783,2.1135,0;2.5273,2.4225,0;3.4543,5.2756,0;4.4054,4.9666,0;3.7381,9.4171,0;5.2845,8.2482,0;
Duplicates	CHEMBL5195646_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195646_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195646_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195646_p7.sdf