CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189004_p0 (2531030)

Formula C₂₂H₂₈N₄

MW 348.49

InChIKey ZBGVVAPPHFFRLH-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 3.25

logP 4.2659

PSA 43.95

MR 112.609

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.16344

PM7_Total_Energy_ev -3824.28074

PM7_Electronic_Energy_ev -31623.23317

PM7_Dipole_Debye 1.465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.324

PM7_LUMO_Energy_ev -0.615

PM7_COSMO_Area_square_ang 398.68

PM7_COSMO_Volue_cubic_ang 445.62

PM7_Electron_Affinity_ev 0.615

PM7_Ionization_Energy_ev 8.324

PM7_Energy_Gap_ev 7.709

PM7_Global_Hardness_ev 3.8545

PM7_Global_Softness_ev 0.2594370216629913

PM7_Chemical_Potential_ev -4.4695

PM7_Electronigativity_ev 4.4695

PM7_Back_Donation_Energy_ev -0.963625

PM7_Electrophilicity_ev 2.5913127837592422

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

SMILES c1cc2c(cc1C3CCN(CC3)CCNC)c(c([nH]2)c4ccncc4)C

Canonical_SMILES CNCCN1CCC(CC1)c1ccc2c(c1)c(C)c([nH]2)c1ccncc1

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

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

AuxInfo 1/0/N:19,20,1,2,3,4,14,15,6,7,22,16,17,21,5,11,18,9,10,8,12,13,26,23,24,25/E:(5,6)(7,8)(9,10)(12,13)/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s5;s3d4;s1d5;s8;s2d8;s9d11;;;s14;s15;s10s14s15;s11;;;s21;s6d7;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:0,1.0058,0;.868,1.5138,0;4.7832,1.3699,0;4.7834,-.3651,0;.868,-.4978,0;5.7884,1.3699,0;5.7886,-.3651,0;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;6.2962,.5025,0;2.6938,1.3169,0;-3.495,-.5329,0;-6.4506,-.0191,0;-.4337,1.2545,0;.868,2.0138,0;4.5326,1.8025,0;4.5327,-.7978,0;.8677,-.9978,0;6.0371,1.8037,0;6.0373,-.7988,0;-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 CHEMBL5189004_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189004_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189004_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189004_p0.sdf

Formula	C₂₂H₂₈N₄
MW	348.49
InChIKey	ZBGVVAPPHFFRLH-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	3.25
logP	4.2659
PSA	43.95
MR	112.609
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.16344
PM7_Total_Energy_ev	-3824.28074
PM7_Electronic_Energy_ev	-31623.23317
PM7_Dipole_Debye	1.465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.324
PM7_LUMO_Energy_ev	-0.615
PM7_COSMO_Area_square_ang	398.68
PM7_COSMO_Volue_cubic_ang	445.62
PM7_Electron_Affinity_ev	0.615
PM7_Ionization_Energy_ev	8.324
PM7_Energy_Gap_ev	7.709
PM7_Global_Hardness_ev	3.8545
PM7_Global_Softness_ev	0.2594370216629913
PM7_Chemical_Potential_ev	-4.4695
PM7_Electronigativity_ev	4.4695
PM7_Back_Donation_Energy_ev	-0.963625
PM7_Electrophilicity_ev	2.5913127837592422
OPENEYE_Name	~{N}-methyl-2-[4-[3-methyl-2-(4-pyridyl)-1~{H}-indol-5-yl]-1-piperidyl]ethanamine
SMILES	c1cc2c(cc1C3CCN(CC3)CCNC)c(c([nH]2)c4ccncc4)C
Canonical_SMILES	CNCCN1CCC(CC1)c1ccc2c(c1)c(C)c([nH]2)c1ccncc1
InChI	1/C22H28N4/c1-16-20-15-19(17-7-12-26(13-8-17)14-11-23-2)3-4-21(20)25-22(16)18-5-9-24-10-6-18/h3-6,9-10,15,17,23,25H,7-8,11-14H2,1-2H3
InChI_3D	1S/C22H28N4/c1-16-20-15-19(17-7-12-26(13-8-17)14-11-23-2)3-4-21(20)25-22(16)18-5-9-24-10-6-18/h3-6,9-10,15,17,23,25H,7-8,11-14H2,1-2H3
AuxInfo	1/0/N:19,20,1,2,3,4,14,15,6,7,22,16,17,21,5,11,18,9,10,8,12,13,26,23,24,25/E:(5,6)(7,8)(9,10)(12,13)/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s5;s3d4;s1d5;s8;s2d8;s9d11;;;s14;s15;s10s14s15;s11;;;s21;s6d7;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:0,1.0058,0;.868,1.5138,0;4.7832,1.3699,0;4.7834,-.3651,0;.868,-.4978,0;5.7884,1.3699,0;5.7886,-.3651,0;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;6.2962,.5025,0;2.6938,1.3169,0;-3.495,-.5329,0;-6.4506,-.0191,0;-.4337,1.2545,0;.868,2.0138,0;4.5326,1.8025,0;4.5327,-.7978,0;.8677,-.9978,0;6.0371,1.8037,0;6.0373,-.7988,0;-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	CHEMBL5189004_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189004_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189004_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189004_p0.sdf