CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188600_p7 (2530586)

Formula C₂₁H₂₆N₃

MW 320.46

InChIKey LZBQEOOGVHEDRW-ZLNUXTCRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 5.3633

PSA 45.29

MR 105.869

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 196.65869

PM7_Total_Energy_ev -3482.38437

PM7_Electronic_Energy_ev -29269.91072

PM7_Dipole_Debye 25.83102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.656

PM7_LUMO_Energy_ev -3.657

PM7_COSMO_Area_square_ang 358.03

PM7_COSMO_Volue_cubic_ang 415.61

PM7_Electron_Affinity_ev 3.657

PM7_Ionization_Energy_ev 10.656

PM7_Energy_Gap_ev 6.999

PM7_Global_Hardness_ev 3.4995

PM7_Global_Softness_ev 0.2857551078725532

PM7_Chemical_Potential_ev -7.1565

PM7_Electronigativity_ev 7.1565

PM7_Back_Donation_Energy_ev -0.874875

PM7_Electrophilicity_ev 7.317544256322332

OPENEYE_Name 3-isopropyl-5-piperidin-1-ium-4-yl-2-(4-pyridyl)-1~{H}-indole

SMILES c1cc2c(cc1C3CC[NH2+]CC3)c(c([nH]2)c4ccncc4)C(C)C

Canonical_SMILES CC(c1c([nH]c2c1cc(cc2)C1CC[NH2+]CC1)c1ccncc1)C

InChI 1/C21H25N3/c1-14(2)20-18-13-17(15-5-9-22-10-6-15)3-4-19(18)24-21(20)16-7-11-23-12-8-16/h3-4,7-8,11-15,22,24H,5-6,9-10H2,1-2H3/p+1/fC21H26N3/h22H/q+1

InChI_3D 1S/C21H25N3/c1-14(2)20-18-13-17(15-5-9-22-10-6-15)3-4-19(18)24-21(20)16-7-11-23-12-8-16/h3-4,7-8,11-15,22,24H,5-6,9-10H2,1-2H3/p+1

AuxInfo 1/1/N:19,20,1,2,14,15,3,4,16,17,6,7,5,21,18,9,10,8,12,11,13,24,22,23/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s5;s3d4;s1d5;s8;s2d8;s9d11;;;s14;s15;s10s14s15;;;s11s19s20;s6d7;s12s13;s16s17;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s23;s24;s24;/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;2.0517,-1.5725,0;3.3117,-2.2146,0;3.0028,-1.2636,0;6.2962,.5025,0;2.6938,1.3169,0;-3.495,-.5329,0;-.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;2.2062,-2.0481,0;1.8972,-1.097,0;1.5762,-1.727,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.4662,-2.6902,0;3.4783,-1.1091,0;2.8483,1.7924,0;-3.9269,-.7848,0;-3.8165,-.15,0;

Duplicates CHEMBL5188600_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188600_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188600_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188600_p7.sdf

Formula	C₂₁H₂₆N₃
MW	320.46
InChIKey	LZBQEOOGVHEDRW-ZLNUXTCRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	5.3633
PSA	45.29
MR	105.869
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	196.65869
PM7_Total_Energy_ev	-3482.38437
PM7_Electronic_Energy_ev	-29269.91072
PM7_Dipole_Debye	25.83102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.656
PM7_LUMO_Energy_ev	-3.657
PM7_COSMO_Area_square_ang	358.03
PM7_COSMO_Volue_cubic_ang	415.61
PM7_Electron_Affinity_ev	3.657
PM7_Ionization_Energy_ev	10.656
PM7_Energy_Gap_ev	6.999
PM7_Global_Hardness_ev	3.4995
PM7_Global_Softness_ev	0.2857551078725532
PM7_Chemical_Potential_ev	-7.1565
PM7_Electronigativity_ev	7.1565
PM7_Back_Donation_Energy_ev	-0.874875
PM7_Electrophilicity_ev	7.317544256322332
OPENEYE_Name	3-isopropyl-5-piperidin-1-ium-4-yl-2-(4-pyridyl)-1~{H}-indole
SMILES	c1cc2c(cc1C3CC[NH2+]CC3)c(c([nH]2)c4ccncc4)C(C)C
Canonical_SMILES	CC(c1c([nH]c2c1cc(cc2)C1CC[NH2+]CC1)c1ccncc1)C
InChI	1/C21H25N3/c1-14(2)20-18-13-17(15-5-9-22-10-6-15)3-4-19(18)24-21(20)16-7-11-23-12-8-16/h3-4,7-8,11-15,22,24H,5-6,9-10H2,1-2H3/p+1/fC21H26N3/h22H/q+1
InChI_3D	1S/C21H25N3/c1-14(2)20-18-13-17(15-5-9-22-10-6-15)3-4-19(18)24-21(20)16-7-11-23-12-8-16/h3-4,7-8,11-15,22,24H,5-6,9-10H2,1-2H3/p+1
AuxInfo	1/1/N:19,20,1,2,14,15,3,4,16,17,6,7,5,21,18,9,10,8,12,11,13,24,22,23/E:(1,2)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s5;s3d4;s1d5;s8;s2d8;s9d11;;;s14;s15;s10s14s15;;;s11s19s20;s6d7;s12s13;s16s17;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s23;s24;s24;/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;2.0517,-1.5725,0;3.3117,-2.2146,0;3.0028,-1.2636,0;6.2962,.5025,0;2.6938,1.3169,0;-3.495,-.5329,0;-.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;2.2062,-2.0481,0;1.8972,-1.097,0;1.5762,-1.727,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.4662,-2.6902,0;3.4783,-1.1091,0;2.8483,1.7924,0;-3.9269,-.7848,0;-3.8165,-.15,0;
Duplicates	CHEMBL5188600_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188600_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188600_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188600_p7.sdf