CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195646_p0 (2538379)

Formula C₂₉H₃₃N₃

MW 423.6

InChIKey LMHLQJPFNQJKMD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.11

logP 5.7045

PSA 11.41

MR 142.138

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.56926

PM7_Total_Energy_ev -4564.34862

PM7_Electronic_Energy_ev -41713.13843

PM7_Dipole_Debye 2.51952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.305

PM7_LUMO_Energy_ev 0.019

PM7_COSMO_Area_square_ang 476.46

PM7_COSMO_Volue_cubic_ang 558.5

PM7_Electron_Affinity_ev -0.019

PM7_Ionization_Energy_ev 8.305

PM7_Energy_Gap_ev 8.324

PM7_Global_Hardness_ev 4.162

PM7_Global_Softness_ev 0.24026910139356078

PM7_Chemical_Potential_ev -4.143

PM7_Electronigativity_ev 4.143

PM7_Back_Donation_Energy_ev -1.0405

PM7_Electrophilicity_ev 2.0620433685728017

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

SMILES c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CCCCn4ccc5c4cccc5

Canonical_SMILES c1ccc(cc1)C(c1ccccc1)N1CCN(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

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

AuxInfo 1/0/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)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.5627,13.2247,0;8.9771,8.4864,0;;7.2341,12.4835,0;5.584,13.0197,0;8.2359,7.8151,0;8.772,9.4652,0;0,1.0058,0;.868,-.4978,0;6.9234,11.5275,0;5.2734,12.0636,0;7.2799,8.1257,0;7.816,9.7758,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;5.9415,11.3127,0;7.0651,9.1076,0;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;5.4008,9.6484,0;2.6938,1.3169,0;4.2388,6.0722,0;4.86,7.984,0;6.7172,13.7003,0;9.4526,8.3319,0;-.4327,-.2506,0;7.723,12.5882,0;5.2499,13.3917,0;8.3406,7.3262,0;9.1441,9.7992,0;-.4337,1.2545,0;.8677,-.9978,0;7.2591,11.1569,0;4.784,11.9611,0;6.9093,7.79,0;7.7135,10.2652,0;.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;4.9252,9.8029,0;

Duplicates CHEMBL5195646_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195646_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195646_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195646_p0.sdf

Formula	C₂₉H₃₃N₃
MW	423.6
InChIKey	LMHLQJPFNQJKMD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.11
logP	5.7045
PSA	11.41
MR	142.138
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.56926
PM7_Total_Energy_ev	-4564.34862
PM7_Electronic_Energy_ev	-41713.13843
PM7_Dipole_Debye	2.51952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.305
PM7_LUMO_Energy_ev	0.019
PM7_COSMO_Area_square_ang	476.46
PM7_COSMO_Volue_cubic_ang	558.5
PM7_Electron_Affinity_ev	-0.019
PM7_Ionization_Energy_ev	8.305
PM7_Energy_Gap_ev	8.324
PM7_Global_Hardness_ev	4.162
PM7_Global_Softness_ev	0.24026910139356078
PM7_Chemical_Potential_ev	-4.143
PM7_Electronigativity_ev	4.143
PM7_Back_Donation_Energy_ev	-1.0405
PM7_Electrophilicity_ev	2.0620433685728017
OPENEYE_Name	1-[4-(4-benzhydrylpiperazin-1-yl)butyl]indole
SMILES	c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CCCCn4ccc5c4cccc5
Canonical_SMILES	c1ccc(cc1)C(c1ccccc1)N1CCN(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
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
AuxInfo	1/0/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)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.5627,13.2247,0;8.9771,8.4864,0;;7.2341,12.4835,0;5.584,13.0197,0;8.2359,7.8151,0;8.772,9.4652,0;0,1.0058,0;.868,-.4978,0;6.9234,11.5275,0;5.2734,12.0636,0;7.2799,8.1257,0;7.816,9.7758,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;5.9415,11.3127,0;7.0651,9.1076,0;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;5.4008,9.6484,0;2.6938,1.3169,0;4.2388,6.0722,0;4.86,7.984,0;6.7172,13.7003,0;9.4526,8.3319,0;-.4327,-.2506,0;7.723,12.5882,0;5.2499,13.3917,0;8.3406,7.3262,0;9.1441,9.7992,0;-.4337,1.2545,0;.8677,-.9978,0;7.2591,11.1569,0;4.784,11.9611,0;6.9093,7.79,0;7.7135,10.2652,0;.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;4.9252,9.8029,0;
Duplicates	CHEMBL5195646_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195646_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195646_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195646_p0.sdf