CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106118_p0 (6422)

Formula C₂₂H₂₅N₃O

MW 347.46

InChIKey YARBDUGVXZXLKZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 3.7787

PSA 39.34

MR 113.33

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.58687

PM7_Total_Energy_ev -3892.91686

PM7_Electronic_Energy_ev -32957.02834

PM7_Dipole_Debye 5.16132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -0.327

PM7_COSMO_Area_square_ang 368.5

PM7_COSMO_Volue_cubic_ang 444.58

PM7_Electron_Affinity_ev 0.327

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 8.379

PM7_Global_Hardness_ev 4.1895

PM7_Global_Softness_ev 0.23869196801527628

PM7_Chemical_Potential_ev -4.5165

PM7_Electronigativity_ev 4.5165

PM7_Back_Donation_Energy_ev -1.047375

PM7_Electrophilicity_ev 2.434511546723953

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

SMILES c1ccc(cc1)CN2CC(N(CC2C)C(=O)c3ccc4c(c3)cc[nH]4)C

Canonical_SMILES C[C@@H]1CN(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

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/t16-,17+/m0/s1

AuxInfo 1/0/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)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8552,-7.5218,0;.0116,-7.0231,0;-1.7234,-7.0256,0;0,1.0058,0;.0102,-6.0179,0;-1.7248,-6.0204,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;-.8581,-5.5114,0;1.736,1.0058,0;-.8653,-.5013,0;.0043,-2.0075,0;-1.7291,-3.0151,0;.0057,-3.0126,0;-1.7305,-2.01,0;1.729,-2.7078,0;-2.0775,-1.0721,0;-.8595,-4.5114,0;2.6938,1.3169,0;-.8639,-1.5013,0;-.861,-3.5114,0;-1.732,-.0025,0;-.8544,-8.0218,0;.4446,-7.2731,0;-2.1557,-7.2769,0;-.4337,1.2545,0;.4436,-5.7685,0;-2.1589,-5.7723,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;.4966,-2.0946,0;.1764,-1.5381,0;-2.2217,-2.9294,0;-1.8985,-3.4855,0;.1766,-3.4825,0;-2.2226,-2.0985,0;1.6419,-2.2155,0;1.8161,-3.2002,0;2.2213,-2.6207,0;-2.5464,-1.2456,0;-1.6086,-.8986,0;-2.251,-.6032,0;-.3595,-4.5107,0;-1.3595,-4.5122,0;2.8483,1.7924,0;

Duplicates CHEMBL106118_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106118_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106118_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106118_p0.sdf

Formula	C₂₂H₂₅N₃O
MW	347.46
InChIKey	YARBDUGVXZXLKZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	3.7787
PSA	39.34
MR	113.33
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.58687
PM7_Total_Energy_ev	-3892.91686
PM7_Electronic_Energy_ev	-32957.02834
PM7_Dipole_Debye	5.16132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-0.327
PM7_COSMO_Area_square_ang	368.5
PM7_COSMO_Volue_cubic_ang	444.58
PM7_Electron_Affinity_ev	0.327
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	8.379
PM7_Global_Hardness_ev	4.1895
PM7_Global_Softness_ev	0.23869196801527628
PM7_Chemical_Potential_ev	-4.5165
PM7_Electronigativity_ev	4.5165
PM7_Back_Donation_Energy_ev	-1.047375
PM7_Electrophilicity_ev	2.434511546723953
OPENEYE_Name	[(2~{R},4~{R},5~{S})-4-benzyl-2,5-dimethyl-piperazin-1-yl]-(1~{H}-indol-5-yl)methanone
SMILES	c1ccc(cc1)CN2CC(N(CC2C)C(=O)c3ccc4c(c3)cc[nH]4)C
Canonical_SMILES	C[C@@H]1CN(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
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/t16-,17+/m0/s1
AuxInfo	1/0/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)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8552,-7.5218,0;.0116,-7.0231,0;-1.7234,-7.0256,0;0,1.0058,0;.0102,-6.0179,0;-1.7248,-6.0204,0;.868,1.5138,0;2.6938,-.3125,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;-.8581,-5.5114,0;1.736,1.0058,0;-.8653,-.5013,0;.0043,-2.0075,0;-1.7291,-3.0151,0;.0057,-3.0126,0;-1.7305,-2.01,0;1.729,-2.7078,0;-2.0775,-1.0721,0;-.8595,-4.5114,0;2.6938,1.3169,0;-.8639,-1.5013,0;-.861,-3.5114,0;-1.732,-.0025,0;-.8544,-8.0218,0;.4446,-7.2731,0;-2.1557,-7.2769,0;-.4337,1.2545,0;.4436,-5.7685,0;-2.1589,-5.7723,0;.868,2.0138,0;2.8483,-.788,0;.8677,-.9978,0;3.7858,.5023,0;.4966,-2.0946,0;.1764,-1.5381,0;-2.2217,-2.9294,0;-1.8985,-3.4855,0;.1766,-3.4825,0;-2.2226,-2.0985,0;1.6419,-2.2155,0;1.8161,-3.2002,0;2.2213,-2.6207,0;-2.5464,-1.2456,0;-1.6086,-.8986,0;-2.251,-.6032,0;-.3595,-4.5107,0;-1.3595,-4.5122,0;2.8483,1.7924,0;
Duplicates	CHEMBL106118_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106118_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106118_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106118_p0.sdf