CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105082_p7 (5280)

Formula C₂₃H₂₈N₃O₂

MW 378.49

InChIKey WSNFPBCSELMSKA-NLRBSNCNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 4.0015

PSA 49.77

MR 120.785

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.51545

PM7_Total_Energy_ev -4345.21444

PM7_Electronic_Energy_ev -38848.01858

PM7_Dipole_Debye 9.81999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.827

PM7_LUMO_Energy_ev -3.754

PM7_COSMO_Area_square_ang 390.36

PM7_COSMO_Volue_cubic_ang 481.07

PM7_Electron_Affinity_ev 3.754

PM7_Ionization_Energy_ev 10.827

PM7_Energy_Gap_ev 7.073

PM7_Global_Hardness_ev 3.5365

PM7_Global_Softness_ev 0.28276544606249115

PM7_Chemical_Potential_ev -7.2905

PM7_Electronigativity_ev 7.2905

PM7_Back_Donation_Energy_ev -0.884125

PM7_Electrophilicity_ev 7.514688286441397

OPENEYE_Name [(2~{R},4~{R},5~{S})-4-benzyl-2,5-dimethyl-piperazin-4-ium-1-yl]-(6-methoxy-1~{H}-indol-5-yl)methanone

SMILES c1ccc(cc1)C[NH+]2CC(N(CC2C)C(=O)c3cc4cc[nH]c4cc3OC)C

Canonical_SMILES COc1cc2[nH]ccc2cc1C(=O)N1C[C@H](C)[N@@H+](C[C@H]1C)Cc1ccccc1

InChI 1/C23H27N3O2/c1-16-14-26(17(2)13-25(16)15-18-7-5-4-6-8-18)23(27)20-11-19-9-10-24-21(19)12-22(20)28-3/h4-12,16-17,24H,13-15H2,1-3H3/p+1/fC23H28N3O2/h25H/q+1

InChI_3D 1S/C23H27N3O2/c1-16-14-26(17(2)13-25(16)15-18-7-5-4-6-8-18)23(27)20-11-19-9-10-24-21(19)12-22(20)28-3/h4-12,16-17,24H,13-15H2,1-3H3/p+1/t16-,17+/m0/s1

AuxInfo 1/1/N:20,21,22,1,2,3,4,5,6,9,7,8,17,16,23,18,19,12,10,11,13,14,15,24,26,25,27,28/E:(5,6)(7,8)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s6d7;s7;d4s5;d8s10;s8d11;s11;;;s16;s17;s18;s19;;s12;s9s13;s15s16s19;s17s18s23;d15;s14s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s26;/rC:2.2113,-7.1478,0;1.2275,-7.3276,0;2.5528,-6.2079,0;.5788,-6.5598,0;1.9041,-5.4401,0;2.6938,-.3125,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;;.9138,-5.6121,0;1.736,1.0058,0;0,1.0058,0;-.8653,-.5013,0;.0043,-1.9976,0;-1.7291,-3.0052,0;.0057,-3.0027,0;-1.7305,-2.0001,0;.9899,-2.8257,0;-2.0722,-1.0603,0;-.8705,2.5032,0;.2684,-4.8482,0;2.6938,1.3169,0;-.8639,-1.5013,0;-.861,-3.5114,0;-1.732,-.0025,0;-.8675,1.5032,0;2.5339,-7.5297,0;1.0588,-7.7983,0;3.0451,-6.1201,0;.087,-6.6497,0;2.0749,-4.9701,0;2.8483,-.788,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;.1737,-1.5272,0;.4969,-2.0833,0;-1.9012,-3.4746,0;-2.2214,-2.9181,0;.1792,-3.4716,0;-2.2229,-2.0872,0;1.0784,-3.3178,0;.9014,-2.3336,0;1.482,-2.7372,0;-2.5421,-1.2311,0;-1.6023,-.8895,0;-2.243,-.5904,0;-.3705,2.5047,0;-1.3704,2.5018,0;-.8719,3.0032,0;-.1135,-5.1709,0;.6504,-4.5255,0;2.8483,1.7924,0;-1.1825,-3.8943,0;

Duplicates CHEMBL105082_p7;CHEMBL106120_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105082_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105082_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105082_p7.sdf

Formula	C₂₃H₂₈N₃O₂
MW	378.49
InChIKey	WSNFPBCSELMSKA-NLRBSNCNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	4.0015
PSA	49.77
MR	120.785
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.51545
PM7_Total_Energy_ev	-4345.21444
PM7_Electronic_Energy_ev	-38848.01858
PM7_Dipole_Debye	9.81999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.827
PM7_LUMO_Energy_ev	-3.754
PM7_COSMO_Area_square_ang	390.36
PM7_COSMO_Volue_cubic_ang	481.07
PM7_Electron_Affinity_ev	3.754
PM7_Ionization_Energy_ev	10.827
PM7_Energy_Gap_ev	7.073
PM7_Global_Hardness_ev	3.5365
PM7_Global_Softness_ev	0.28276544606249115
PM7_Chemical_Potential_ev	-7.2905
PM7_Electronigativity_ev	7.2905
PM7_Back_Donation_Energy_ev	-0.884125
PM7_Electrophilicity_ev	7.514688286441397
OPENEYE_Name	[(2~{R},4~{R},5~{S})-4-benzyl-2,5-dimethyl-piperazin-4-ium-1-yl]-(6-methoxy-1~{H}-indol-5-yl)methanone
SMILES	c1ccc(cc1)C[NH+]2CC(N(CC2C)C(=O)c3cc4cc[nH]c4cc3OC)C
Canonical_SMILES	COc1cc2[nH]ccc2cc1C(=O)N1C[C@H](C)[N@@H+](C[C@H]1C)Cc1ccccc1
InChI	1/C23H27N3O2/c1-16-14-26(17(2)13-25(16)15-18-7-5-4-6-8-18)23(27)20-11-19-9-10-24-21(19)12-22(20)28-3/h4-12,16-17,24H,13-15H2,1-3H3/p+1/fC23H28N3O2/h25H/q+1
InChI_3D	1S/C23H27N3O2/c1-16-14-26(17(2)13-25(16)15-18-7-5-4-6-8-18)23(27)20-11-19-9-10-24-21(19)12-22(20)28-3/h4-12,16-17,24H,13-15H2,1-3H3/p+1/t16-,17+/m0/s1
AuxInfo	1/1/N:20,21,22,1,2,3,4,5,6,9,7,8,17,16,23,18,19,12,10,11,13,14,15,24,26,25,27,28/E:(5,6)(7,8)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s6d7;s7;d4s5;d8s10;s8d11;s11;;;s16;s17;s18;s19;;s12;s9s13;s15s16s19;s17s18s23;d15;s14s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s26;/rC:2.2113,-7.1478,0;1.2275,-7.3276,0;2.5528,-6.2079,0;.5788,-6.5598,0;1.9041,-5.4401,0;2.6938,-.3125,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;;.9138,-5.6121,0;1.736,1.0058,0;0,1.0058,0;-.8653,-.5013,0;.0043,-1.9976,0;-1.7291,-3.0052,0;.0057,-3.0027,0;-1.7305,-2.0001,0;.9899,-2.8257,0;-2.0722,-1.0603,0;-.8705,2.5032,0;.2684,-4.8482,0;2.6938,1.3169,0;-.8639,-1.5013,0;-.861,-3.5114,0;-1.732,-.0025,0;-.8675,1.5032,0;2.5339,-7.5297,0;1.0588,-7.7983,0;3.0451,-6.1201,0;.087,-6.6497,0;2.0749,-4.9701,0;2.8483,-.788,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;.1737,-1.5272,0;.4969,-2.0833,0;-1.9012,-3.4746,0;-2.2214,-2.9181,0;.1792,-3.4716,0;-2.2229,-2.0872,0;1.0784,-3.3178,0;.9014,-2.3336,0;1.482,-2.7372,0;-2.5421,-1.2311,0;-1.6023,-.8895,0;-2.243,-.5904,0;-.3705,2.5047,0;-1.3704,2.5018,0;-.8719,3.0032,0;-.1135,-5.1709,0;.6504,-4.5255,0;2.8483,1.7924,0;-1.1825,-3.8943,0;
Duplicates	CHEMBL105082_p7;CHEMBL106120_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105082_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105082_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105082_p7.sdf