CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189738_p0 (2531854)

Formula C₂₂H₂₈N₄

MW 348.49

InChIKey AILWZTCYOJLQDP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 4.2659

PSA 43.95

MR 112.609

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.2521

PM7_Total_Energy_ev -3824.27836

PM7_Electronic_Energy_ev -31616.30948

PM7_Dipole_Debye 2.46494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.275

PM7_LUMO_Energy_ev -0.604

PM7_COSMO_Area_square_ang 399.05

PM7_COSMO_Volue_cubic_ang 446.6

PM7_Electron_Affinity_ev 0.604

PM7_Ionization_Energy_ev 8.275

PM7_Energy_Gap_ev 7.671

PM7_Global_Hardness_ev 3.8355

PM7_Global_Softness_ev 0.2607222004953722

PM7_Chemical_Potential_ev -4.4395

PM7_Electronigativity_ev 4.4395

PM7_Back_Donation_Energy_ev -0.958875

PM7_Electrophilicity_ev 2.56930781514796

OPENEYE_Name ~{N}-methyl-2-[4-[3-methyl-2-(3-pyridyl)-1~{H}-indol-5-yl]-1-piperidyl]ethanamine

SMILES c1cc(cnc1)c2c(c3cc(ccc3[nH]2)C4CCN(CC4)CCNC)C

Canonical_SMILES CNCCN1CCC(CC1)c1ccc2c(c1)c(C)c([nH]2)c1cccnc1

InChI 1/C22H28N4/c1-16-20-14-18(17-7-11-26(12-8-17)13-10-23-2)5-6-21(20)25-22(16)19-4-3-9-24-15-19/h3-6,9,14-15,17,23,25H,7-8,10-13H2,1-2H3

InChI_3D 1S/C22H28N4/c1-16-20-14-18(17-7-11-26(12-8-17)13-10-23-2)5-6-21(20)25-22(16)19-4-3-9-24-15-19/h3-6,9,14-15,17,23,25H,7-8,10-13H2,1-2H3

AuxInfo 1/0/N:19,20,1,2,3,4,14,15,6,22,16,17,21,5,7,11,18,10,9,8,12,13,26,23,24,25/E:(7,8)(11,12)/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s5;s2d7;s3d5;s8;s4d8;s9d11;;;s14;s15;s10s14s15;s11;;;s21;d6s7;s12s13;s16s17s21;s20s22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s26;/rC:5.787,1.3721,0;4.787,1.3677,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;6.291,.5024,0;4.7897,-.3674,0;1.736,-.0012,0;4.2858,.5024,0;;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;-2.153,-1.6467,0;-1.8558,.0627,0;-3.1434,-1.4745,0;-2.8462,.2349,0;-1.5143,-.8772,0;3.0028,-1.2636,0;-6.7949,.9198,0;-4.4802,-.3616,0;-5.4654,-.1903,0;5.7948,-.3718,0;2.6938,1.3169,0;-3.495,-.5329,0;-6.4506,-.0191,0;6.0358,1.8059,0;4.5364,1.8003,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;6.791,.5046,0;4.5391,-.8001,0;-1.7189,-1.8948,0;-2.3224,-2.1171,0;-1.8566,.5627,0;-1.3635,.1498,0;-3.1412,-1.9745,0;-3.6352,-1.5645,0;-3.2788,.4855,0;-2.6754,.7048,0;-1.1916,-1.2591,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-7.2644,.7477,0;-6.3255,1.092,0;-6.9671,1.3892,0;-4.3946,.131,0;-4.5658,-.8542,0;-5.5511,-.6829,0;-5.3798,.3023,0;2.8483,1.7924,0;-6.7711,-.4029,0;

Duplicates CHEMBL5189738_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189738_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189738_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189738_p0.sdf

Formula	C₂₂H₂₈N₄
MW	348.49
InChIKey	AILWZTCYOJLQDP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	4.2659
PSA	43.95
MR	112.609
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.2521
PM7_Total_Energy_ev	-3824.27836
PM7_Electronic_Energy_ev	-31616.30948
PM7_Dipole_Debye	2.46494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.275
PM7_LUMO_Energy_ev	-0.604
PM7_COSMO_Area_square_ang	399.05
PM7_COSMO_Volue_cubic_ang	446.6
PM7_Electron_Affinity_ev	0.604
PM7_Ionization_Energy_ev	8.275
PM7_Energy_Gap_ev	7.671
PM7_Global_Hardness_ev	3.8355
PM7_Global_Softness_ev	0.2607222004953722
PM7_Chemical_Potential_ev	-4.4395
PM7_Electronigativity_ev	4.4395
PM7_Back_Donation_Energy_ev	-0.958875
PM7_Electrophilicity_ev	2.56930781514796
OPENEYE_Name	~{N}-methyl-2-[4-[3-methyl-2-(3-pyridyl)-1~{H}-indol-5-yl]-1-piperidyl]ethanamine
SMILES	c1cc(cnc1)c2c(c3cc(ccc3[nH]2)C4CCN(CC4)CCNC)C
Canonical_SMILES	CNCCN1CCC(CC1)c1ccc2c(c1)c(C)c([nH]2)c1cccnc1
InChI	1/C22H28N4/c1-16-20-14-18(17-7-11-26(12-8-17)13-10-23-2)5-6-21(20)25-22(16)19-4-3-9-24-15-19/h3-6,9,14-15,17,23,25H,7-8,10-13H2,1-2H3
InChI_3D	1S/C22H28N4/c1-16-20-14-18(17-7-11-26(12-8-17)13-10-23-2)5-6-21(20)25-22(16)19-4-3-9-24-15-19/h3-6,9,14-15,17,23,25H,7-8,10-13H2,1-2H3
AuxInfo	1/0/N:19,20,1,2,3,4,14,15,6,22,16,17,21,5,7,11,18,10,9,8,12,13,26,23,24,25/E:(7,8)(11,12)/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s5;s2d7;s3d5;s8;s4d8;s9d11;;;s14;s15;s10s14s15;s11;;;s21;d6s7;s12s13;s16s17s21;s20s22;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s26;/rC:5.787,1.3721,0;4.787,1.3677,0;0,1.0058,0;.868,1.5138,0;.868,-.4978,0;6.291,.5024,0;4.7897,-.3674,0;1.736,-.0012,0;4.2858,.5024,0;;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;-2.153,-1.6467,0;-1.8558,.0627,0;-3.1434,-1.4745,0;-2.8462,.2349,0;-1.5143,-.8772,0;3.0028,-1.2636,0;-6.7949,.9198,0;-4.4802,-.3616,0;-5.4654,-.1903,0;5.7948,-.3718,0;2.6938,1.3169,0;-3.495,-.5329,0;-6.4506,-.0191,0;6.0358,1.8059,0;4.5364,1.8003,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;6.791,.5046,0;4.5391,-.8001,0;-1.7189,-1.8948,0;-2.3224,-2.1171,0;-1.8566,.5627,0;-1.3635,.1498,0;-3.1412,-1.9745,0;-3.6352,-1.5645,0;-3.2788,.4855,0;-2.6754,.7048,0;-1.1916,-1.2591,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1573,-1.7391,0;-7.2644,.7477,0;-6.3255,1.092,0;-6.9671,1.3892,0;-4.3946,.131,0;-4.5658,-.8542,0;-5.5511,-.6829,0;-5.3798,.3023,0;2.8483,1.7924,0;-6.7711,-.4029,0;
Duplicates	CHEMBL5189738_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189738_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189738_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189738_p0.sdf