CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106555_s0_p0 (6926)

Formula C₂₅H₃₄N₄O

MW 406.57

InChIKey IAPWULQKEDSAGP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 2.9605

PSA 38.82

MR 132.786

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.80526

PM7_Total_Energy_ev -4568.69632

PM7_Electronic_Energy_ev -41205.43409

PM7_Dipole_Debye 6.39828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.696

PM7_LUMO_Energy_ev 0.188

PM7_COSMO_Area_square_ang 454.71

PM7_COSMO_Volue_cubic_ang 527.89

PM7_Electron_Affinity_ev -0.188

PM7_Ionization_Energy_ev 8.696

PM7_Energy_Gap_ev 8.884

PM7_Global_Hardness_ev 4.442

PM7_Global_Softness_ev 0.22512381809995496

PM7_Chemical_Potential_ev -4.254

PM7_Electronigativity_ev 4.254

PM7_Back_Donation_Energy_ev -1.1105

PM7_Electrophilicity_ev 2.036978388113462

OPENEYE_Name 2-[(1-benzyl-4-piperidyl)amino]-1-[(2~{S},4~{S})-4-methyl-2-phenyl-piperazin-1-yl]ethanone

SMILES c1ccc(cc1)C2CN(CCN2C(=O)CNC3CCN(CC3)Cc4ccccc4)C

Canonical_SMILES CN1CCN([C@H](C1)c1ccccc1)C(=O)CNC1CCN(CC1)Cc1ccccc1

InChI 1/C25H34N4O/c1-27-16-17-29(24(20-27)22-10-6-3-7-11-22)25(30)18-26-23-12-14-28(15-13-23)19-21-8-4-2-5-9-21/h2-11,23-24,26H,12-20H2,1H3

InChI_3D 1S/C25H34N4O/c1-27-16-17-29(24(20-27)22-10-6-3-7-11-22)25(30)18-26-23-12-14-28(15-13-23)19-21-8-4-2-5-9-21/h2-11,23-24,26H,12-20H2,1H3/t24-/m1/s1

AuxInfo 1/0/N:23,2,1,5,6,3,4,9,10,7,8,14,15,16,17,19,18,25,24,20,12,11,22,21,13,29,27,28,26,30/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;;s18;;s11s20;s14s15;;s12;s13;s13s18s21;s19s20s23;s16s17s24;s22s25;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s29;/rC:-1.6738,-7.816,0;0,6.0208,0;-.6893,-7.9916,0;-2.0194,-6.8776,0;.8675,5.5233,0;-.8675,5.5233,0;-.0439,-7.2209,0;-1.374,-6.107,0;.8675,4.5181,0;-.8675,4.5181,0;-.383,-6.2747,0;0,4.0104,0;.4377,-3.2204,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.0706,-3.8192,0;2.7159,-4.5898,0;1.3859,-5.7036,0;.7406,-4.933,0;;3.0125,-6.2949,0;0,3.0104,0;.7807,-2.281,0;1.0798,-3.9871,0;2.3704,-5.5282,0;0,2.0104,0;1.1236,-1.3417,0;-.5473,-3.3931,0;-1.9948,-8.1993,0;0,6.5208,0;-.5185,-8.4615,0;-2.512,-6.792,0;1.3001,5.7739,0;-1.3002,5.7739,0;.4483,-7.3087,0;-1.5469,-5.6378,0;1.3012,4.2694,0;-1.3012,4.2694,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.5043,-3.5705,0;1.9019,-3.3486,0;3.1482,-4.841,0;3.0381,-4.2074,0;.9529,-5.9536,0;1.5573,-6.1733,0;.3069,-4.6843,0;-.321,-.3833,0;2.6291,-6.6159,0;3.3958,-5.9739,0;3.3335,-6.6782,0;.5,3.0104,0;-.5,3.0104,0;1.2503,-2.4525,0;.311,-2.1096,0;1.6161,-1.2553,0;

Duplicates CHEMBL106555_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106555_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106555_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106555_s0_p0.sdf

Formula	C₂₅H₃₄N₄O
MW	406.57
InChIKey	IAPWULQKEDSAGP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	2.9605
PSA	38.82
MR	132.786
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.80526
PM7_Total_Energy_ev	-4568.69632
PM7_Electronic_Energy_ev	-41205.43409
PM7_Dipole_Debye	6.39828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.696
PM7_LUMO_Energy_ev	0.188
PM7_COSMO_Area_square_ang	454.71
PM7_COSMO_Volue_cubic_ang	527.89
PM7_Electron_Affinity_ev	-0.188
PM7_Ionization_Energy_ev	8.696
PM7_Energy_Gap_ev	8.884
PM7_Global_Hardness_ev	4.442
PM7_Global_Softness_ev	0.22512381809995496
PM7_Chemical_Potential_ev	-4.254
PM7_Electronigativity_ev	4.254
PM7_Back_Donation_Energy_ev	-1.1105
PM7_Electrophilicity_ev	2.036978388113462
OPENEYE_Name	2-[(1-benzyl-4-piperidyl)amino]-1-[(2~{S},4~{S})-4-methyl-2-phenyl-piperazin-1-yl]ethanone
SMILES	c1ccc(cc1)C2CN(CCN2C(=O)CNC3CCN(CC3)Cc4ccccc4)C
Canonical_SMILES	CN1CCN([C@H](C1)c1ccccc1)C(=O)CNC1CCN(CC1)Cc1ccccc1
InChI	1/C25H34N4O/c1-27-16-17-29(24(20-27)22-10-6-3-7-11-22)25(30)18-26-23-12-14-28(15-13-23)19-21-8-4-2-5-9-21/h2-11,23-24,26H,12-20H2,1H3
InChI_3D	1S/C25H34N4O/c1-27-16-17-29(24(20-27)22-10-6-3-7-11-22)25(30)18-26-23-12-14-28(15-13-23)19-21-8-4-2-5-9-21/h2-11,23-24,26H,12-20H2,1H3/t24-/m1/s1
AuxInfo	1/0/N:23,2,1,5,6,3,4,9,10,7,8,14,15,16,17,19,18,25,24,20,12,11,22,21,13,29,27,28,26,30/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;;s18;;s11s20;s14s15;;s12;s13;s13s18s21;s19s20s23;s16s17s24;s22s25;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s25;s25;s29;/rC:-1.6738,-7.816,0;0,6.0208,0;-.6893,-7.9916,0;-2.0194,-6.8776,0;.8675,5.5233,0;-.8675,5.5233,0;-.0439,-7.2209,0;-1.374,-6.107,0;.8675,4.5181,0;-.8675,4.5181,0;-.383,-6.2747,0;0,4.0104,0;.4377,-3.2204,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.0706,-3.8192,0;2.7159,-4.5898,0;1.3859,-5.7036,0;.7406,-4.933,0;;3.0125,-6.2949,0;0,3.0104,0;.7807,-2.281,0;1.0798,-3.9871,0;2.3704,-5.5282,0;0,2.0104,0;1.1236,-1.3417,0;-.5473,-3.3931,0;-1.9948,-8.1993,0;0,6.5208,0;-.5185,-8.4615,0;-2.512,-6.792,0;1.3001,5.7739,0;-1.3002,5.7739,0;.4483,-7.3087,0;-1.5469,-5.6378,0;1.3012,4.2694,0;-1.3012,4.2694,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.5043,-3.5705,0;1.9019,-3.3486,0;3.1482,-4.841,0;3.0381,-4.2074,0;.9529,-5.9536,0;1.5573,-6.1733,0;.3069,-4.6843,0;-.321,-.3833,0;2.6291,-6.6159,0;3.3958,-5.9739,0;3.3335,-6.6782,0;.5,3.0104,0;-.5,3.0104,0;1.2503,-2.4525,0;.311,-2.1096,0;1.6161,-1.2553,0;
Duplicates	CHEMBL106555_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106555_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106555_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106555_s0_p0.sdf