CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105082_p0 (5279)

Formula C₂₃H₂₇N₃O₂

MW 377.49

InChIKey WSNFPBCSELMSKA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 3.7873

PSA 48.57

MR 119.822

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.96525

PM7_Total_Energy_ev -4337.72961

PM7_Electronic_Energy_ev -38334.8754

PM7_Dipole_Debye 4.79102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.65

PM7_LUMO_Energy_ev -0.358

PM7_COSMO_Area_square_ang 389.59

PM7_COSMO_Volue_cubic_ang 480.07

PM7_Electron_Affinity_ev 0.358

PM7_Ionization_Energy_ev 8.65

PM7_Energy_Gap_ev 8.292

PM7_Global_Hardness_ev 4.146

PM7_Global_Softness_ev 0.241196333815726

PM7_Chemical_Potential_ev -4.504

PM7_Electronigativity_ev 4.504

PM7_Back_Donation_Energy_ev -1.0365

PM7_Electrophilicity_ev 2.4464563434635793

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

SMILES c1ccc(cc1)CN2CC(N(CC2C)C(=O)c3cc4cc[nH]c4cc3OC)C

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

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/t16-,17+/m0/s1

AuxInfo 1/0/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)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8541,-8.2718,0;.0127,-7.7731,0;-1.7223,-7.7756,0;.0113,-6.7679,0;-1.7237,-6.7704,0;2.6938,-.3125,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;;-.857,-6.2614,0;1.736,1.0058,0;0,1.0058,0;-.8653,-.5013,0;.0054,-2.7575,0;-1.728,-3.7651,0;.0068,-3.7626,0;-1.7294,-2.76,0;1.7301,-3.4578,0;-3.4518,-3.0697,0;-.8705,2.5032,0;-.8584,-5.2614,0;2.6938,1.3169,0;-.8628,-2.2512,0;-.8599,-4.2614,0;-1.732,-.0025,0;-.8675,1.5032,0;-.8533,-8.7718,0;.4457,-8.0231,0;-2.1546,-8.0268,0;.4446,-6.5185,0;-2.1579,-6.5223,0;2.8483,-.788,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;.4977,-2.8446,0;.1775,-2.2881,0;-2.2206,-3.6794,0;-1.8974,-4.2355,0;.1776,-4.2325,0;-1.9029,-2.2911,0;1.8171,-3.9502,0;1.643,-2.9655,0;2.2224,-3.3707,0;-3.3633,-3.5618,0;-3.5403,-2.5776,0;-3.9439,-3.1582,0;-.3705,2.5047,0;-1.3704,2.5018,0;-.8719,3.0032,0;-.3584,-5.2607,0;-1.3584,-5.2622,0;2.8483,1.7924,0;

Duplicates CHEMBL105082_p0;CHEMBL106120_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105082_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105082_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105082_p0.sdf

Formula	C₂₃H₂₇N₃O₂
MW	377.49
InChIKey	WSNFPBCSELMSKA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	3.7873
PSA	48.57
MR	119.822
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.96525
PM7_Total_Energy_ev	-4337.72961
PM7_Electronic_Energy_ev	-38334.8754
PM7_Dipole_Debye	4.79102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.65
PM7_LUMO_Energy_ev	-0.358
PM7_COSMO_Area_square_ang	389.59
PM7_COSMO_Volue_cubic_ang	480.07
PM7_Electron_Affinity_ev	0.358
PM7_Ionization_Energy_ev	8.65
PM7_Energy_Gap_ev	8.292
PM7_Global_Hardness_ev	4.146
PM7_Global_Softness_ev	0.241196333815726
PM7_Chemical_Potential_ev	-4.504
PM7_Electronigativity_ev	4.504
PM7_Back_Donation_Energy_ev	-1.0365
PM7_Electrophilicity_ev	2.4464563434635793
OPENEYE_Name	[(2~{R},4~{R},5~{S})-4-benzyl-2,5-dimethyl-piperazin-1-yl]-(6-methoxy-1~{H}-indol-5-yl)methanone
SMILES	c1ccc(cc1)CN2CC(N(CC2C)C(=O)c3cc4cc[nH]c4cc3OC)C
Canonical_SMILES	COc1cc2[nH]ccc2cc1C(=O)N1C[C@H](C)N(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
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/t16-,17+/m0/s1
AuxInfo	1/0/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)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8541,-8.2718,0;.0127,-7.7731,0;-1.7223,-7.7756,0;.0113,-6.7679,0;-1.7237,-6.7704,0;2.6938,-.3125,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;;-.857,-6.2614,0;1.736,1.0058,0;0,1.0058,0;-.8653,-.5013,0;.0054,-2.7575,0;-1.728,-3.7651,0;.0068,-3.7626,0;-1.7294,-2.76,0;1.7301,-3.4578,0;-3.4518,-3.0697,0;-.8705,2.5032,0;-.8584,-5.2614,0;2.6938,1.3169,0;-.8628,-2.2512,0;-.8599,-4.2614,0;-1.732,-.0025,0;-.8675,1.5032,0;-.8533,-8.7718,0;.4457,-8.0231,0;-2.1546,-8.0268,0;.4446,-6.5185,0;-2.1579,-6.5223,0;2.8483,-.788,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;.4977,-2.8446,0;.1775,-2.2881,0;-2.2206,-3.6794,0;-1.8974,-4.2355,0;.1776,-4.2325,0;-1.9029,-2.2911,0;1.8171,-3.9502,0;1.643,-2.9655,0;2.2224,-3.3707,0;-3.3633,-3.5618,0;-3.5403,-2.5776,0;-3.9439,-3.1582,0;-.3705,2.5047,0;-1.3704,2.5018,0;-.8719,3.0032,0;-.3584,-5.2607,0;-1.3584,-5.2622,0;2.8483,1.7924,0;
Duplicates	CHEMBL105082_p0;CHEMBL106120_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105082_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105082_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105082_p0.sdf