CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189004_p7 (2531031)

Formula C₂₂H₂₉N₄

MW 349.5

InChIKey ZBGVVAPPHFFRLH-JKMBBADQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.25

logP 2.8488

PSA 48.53

MR 113.867

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 215.0368

PM7_Total_Energy_ev -3831.27878

PM7_Electronic_Energy_ev -31965.6879

PM7_Dipole_Debye 37.44833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.882

PM7_LUMO_Energy_ev -4.063

PM7_COSMO_Area_square_ang 402.94

PM7_COSMO_Volue_cubic_ang 450.86

PM7_Electron_Affinity_ev 4.063

PM7_Ionization_Energy_ev 9.882

PM7_Energy_Gap_ev 5.819

PM7_Global_Hardness_ev 2.9095

PM7_Global_Softness_ev 0.34370166695308474

PM7_Chemical_Potential_ev -6.9725

PM7_Electronigativity_ev 6.9725

PM7_Back_Donation_Energy_ev -0.727375

PM7_Electrophilicity_ev 8.354658231654923

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

SMILES c1cc2c(cc1C3CCN(CC3)CC[NH2+]C)c(c([nH]2)c4ccncc4)C

Canonical_SMILES C[NH2+]CCN1CCC(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/p+1/fC22H29N4/h23H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-7.4359,.1522,0;-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;-7.5215,-.3404,0;-7.3502,.6448,0;-7.9285,.2379,0;-4.3946,.131,0;-4.5658,-.8542,0;-5.5511,-.6829,0;-5.3798,.3023,0;2.8483,1.7924,0;-6.365,.4736,0;-6.5363,-.5117,0;

Duplicates CHEMBL5189004_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189004_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189004_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189004_p7.sdf

Formula	C₂₂H₂₉N₄
MW	349.5
InChIKey	ZBGVVAPPHFFRLH-JKMBBADQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.25
logP	2.8488
PSA	48.53
MR	113.867
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	215.0368
PM7_Total_Energy_ev	-3831.27878
PM7_Electronic_Energy_ev	-31965.6879
PM7_Dipole_Debye	37.44833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.882
PM7_LUMO_Energy_ev	-4.063
PM7_COSMO_Area_square_ang	402.94
PM7_COSMO_Volue_cubic_ang	450.86
PM7_Electron_Affinity_ev	4.063
PM7_Ionization_Energy_ev	9.882
PM7_Energy_Gap_ev	5.819
PM7_Global_Hardness_ev	2.9095
PM7_Global_Softness_ev	0.34370166695308474
PM7_Chemical_Potential_ev	-6.9725
PM7_Electronigativity_ev	6.9725
PM7_Back_Donation_Energy_ev	-0.727375
PM7_Electrophilicity_ev	8.354658231654923
OPENEYE_Name	methyl-[2-[4-[3-methyl-2-(4-pyridyl)-1~{H}-indol-5-yl]-1-piperidyl]ethyl]ammonium
SMILES	c1cc2c(cc1C3CCN(CC3)CC[NH2+]C)c(c([nH]2)c4ccncc4)C
Canonical_SMILES	C[NH2+]CCN1CCC(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/p+1/fC22H29N4/h23H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-7.4359,.1522,0;-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;-7.5215,-.3404,0;-7.3502,.6448,0;-7.9285,.2379,0;-4.3946,.131,0;-4.5658,-.8542,0;-5.5511,-.6829,0;-5.3798,.3023,0;2.8483,1.7924,0;-6.365,.4736,0;-6.5363,-.5117,0;
Duplicates	CHEMBL5189004_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189004_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189004_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189004_p7.sdf