CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106118_p7 (6423)

Formula C₂₂H₂₆N₃O

MW 348.47

InChIKey YARBDUGVXZXLKZ-CUQMNEHVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 3.9929

PSA 40.54

MR 114.293

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.85386

PM7_Total_Energy_ev -3900.36582

PM7_Electronic_Energy_ev -33496.07891

PM7_Dipole_Debye 9.63816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.916

PM7_LUMO_Energy_ev -3.829

PM7_COSMO_Area_square_ang 368.99

PM7_COSMO_Volue_cubic_ang 446.34

PM7_Electron_Affinity_ev 3.829

PM7_Ionization_Energy_ev 10.916

PM7_Energy_Gap_ev 7.087

PM7_Global_Hardness_ev 3.5435

PM7_Global_Softness_ev 0.28220685762664033

PM7_Chemical_Potential_ev -7.3725

PM7_Electronigativity_ev 7.3725

PM7_Back_Donation_Energy_ev -0.885875

PM7_Electrophilicity_ev 7.669501375758431

OPENEYE_Name [(2~{R},4~{R},5~{S})-4-benzyl-2,5-dimethyl-piperazin-4-ium-1-yl]-(1~{H}-indol-5-yl)methanone

SMILES c1ccc(cc1)C[NH+]2CC(N(CC2C)C(=O)c3ccc4c(c3)cc[nH]4)C

Canonical_SMILES C[C@@H]1C[N@@H+](Cc2ccccc2)[C@H](CN1C(=O)c1ccc2c(c1)cc[nH]2)C

InChI 1/C22H25N3O/c1-16-14-25(17(2)13-24(16)15-18-6-4-3-5-7-18)22(26)20-8-9-21-19(12-20)10-11-23-21/h3-12,16-17,23H,13-15H2,1-2H3/p+1/fC22H26N3O/h24H/q+1

InChI_3D 1S/C22H25N3O/c1-16-14-25(17(2)13-24(16)15-18-6-4-3-5-7-18)22(26)20-8-9-21-19(12-20)10-11-23-21/h3-12,16-17,23H,13-15H2,1-2H3/p+1/t16-,17+/m0/s1

AuxInfo 1/1/N:20,21,1,2,3,5,6,4,7,8,10,9,17,16,22,18,19,13,11,12,14,15,23,25,24,26/E:(4,5)(6,7)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s8s9;s4d9;d5s6;s7d11;s12;;;s16;s17;s18;s19;s13;s10s14;s15s16s19;s17s18s22;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s25;/rC:2.2123,-7.8978,0;1.2286,-8.0776,0;2.5539,-6.9579,0;0,1.0058,0;.5799,-7.3098,0;1.9052,-6.1901,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;.9149,-6.3621,0;1.736,1.0058,0;-.8653,-.5013,0;.0053,-2.7476,0;-1.728,-3.7552,0;.0068,-3.7527,0;-1.7295,-2.7501,0;1.7292,-3.443,0;-2.3273,-1.1054,0;.2695,-5.5982,0;2.6938,1.3169,0;-.8628,-2.2512,0;-.8599,-4.2614,0;-1.732,-.0025,0;2.535,-8.2797,0;1.0599,-8.5483,0;3.0462,-6.8701,0;-.4337,1.2545,0;.088,-7.3997,0;2.076,-5.7201,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;.1748,-2.2772,0;.498,-2.8333,0;-1.9001,-4.2246,0;-2.2204,-3.6681,0;.1803,-4.2216,0;-2.2218,-2.8372,0;1.6407,-2.9509,0;1.8177,-3.9351,0;2.2213,-3.3545,0;-2.7972,-1.2762,0;-1.8574,-.9346,0;-2.4982,-.6355,0;-.1124,-5.9209,0;.6515,-5.2755,0;2.8483,1.7924,0;-1.1814,-4.6443,0;

Duplicates CHEMBL106118_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106118_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106118_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106118_p7.sdf

Formula	C₂₂H₂₆N₃O
MW	348.47
InChIKey	YARBDUGVXZXLKZ-CUQMNEHVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	3.9929
PSA	40.54
MR	114.293
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.85386
PM7_Total_Energy_ev	-3900.36582
PM7_Electronic_Energy_ev	-33496.07891
PM7_Dipole_Debye	9.63816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.916
PM7_LUMO_Energy_ev	-3.829
PM7_COSMO_Area_square_ang	368.99
PM7_COSMO_Volue_cubic_ang	446.34
PM7_Electron_Affinity_ev	3.829
PM7_Ionization_Energy_ev	10.916
PM7_Energy_Gap_ev	7.087
PM7_Global_Hardness_ev	3.5435
PM7_Global_Softness_ev	0.28220685762664033
PM7_Chemical_Potential_ev	-7.3725
PM7_Electronigativity_ev	7.3725
PM7_Back_Donation_Energy_ev	-0.885875
PM7_Electrophilicity_ev	7.669501375758431
OPENEYE_Name	[(2~{R},4~{R},5~{S})-4-benzyl-2,5-dimethyl-piperazin-4-ium-1-yl]-(1~{H}-indol-5-yl)methanone
SMILES	c1ccc(cc1)C[NH+]2CC(N(CC2C)C(=O)c3ccc4c(c3)cc[nH]4)C
Canonical_SMILES	C[C@@H]1C[N@@H+](Cc2ccccc2)[C@H](CN1C(=O)c1ccc2c(c1)cc[nH]2)C
InChI	1/C22H25N3O/c1-16-14-25(17(2)13-24(16)15-18-6-4-3-5-7-18)22(26)20-8-9-21-19(12-20)10-11-23-21/h3-12,16-17,23H,13-15H2,1-2H3/p+1/fC22H26N3O/h24H/q+1
InChI_3D	1S/C22H25N3O/c1-16-14-25(17(2)13-24(16)15-18-6-4-3-5-7-18)22(26)20-8-9-21-19(12-20)10-11-23-21/h3-12,16-17,23H,13-15H2,1-2H3/p+1/t16-,17+/m0/s1
AuxInfo	1/1/N:20,21,1,2,3,5,6,4,7,8,10,9,17,16,22,18,19,13,11,12,14,15,23,25,24,26/E:(4,5)(6,7)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s8s9;s4d9;d5s6;s7d11;s12;;;s16;s17;s18;s19;s13;s10s14;s15s16s19;s17s18s22;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s25;/rC:2.2123,-7.8978,0;1.2286,-8.0776,0;2.5539,-6.9579,0;0,1.0058,0;.5799,-7.3098,0;1.9052,-6.1901,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;.9149,-6.3621,0;1.736,1.0058,0;-.8653,-.5013,0;.0053,-2.7476,0;-1.728,-3.7552,0;.0068,-3.7527,0;-1.7295,-2.7501,0;1.7292,-3.443,0;-2.3273,-1.1054,0;.2695,-5.5982,0;2.6938,1.3169,0;-.8628,-2.2512,0;-.8599,-4.2614,0;-1.732,-.0025,0;2.535,-8.2797,0;1.0599,-8.5483,0;3.0462,-6.8701,0;-.4337,1.2545,0;.088,-7.3997,0;2.076,-5.7201,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;.1748,-2.2772,0;.498,-2.8333,0;-1.9001,-4.2246,0;-2.2204,-3.6681,0;.1803,-4.2216,0;-2.2218,-2.8372,0;1.6407,-2.9509,0;1.8177,-3.9351,0;2.2213,-3.3545,0;-2.7972,-1.2762,0;-1.8574,-.9346,0;-2.4982,-.6355,0;-.1124,-5.9209,0;.6515,-5.2755,0;2.8483,1.7924,0;-1.1814,-4.6443,0;
Duplicates	CHEMBL106118_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106118_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106118_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106118_p7.sdf