CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195003_p0 (2537667)

Formula C₂₅H₃₇N₃O

MW 395.59

InChIKey BLQORMQNBKQQAR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 3.6087

PSA 52.73

MR 128.998

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.36177

PM7_Total_Energy_ev -4423.71652

PM7_Electronic_Energy_ev -40372.91156

PM7_Dipole_Debye 1.57279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.638

PM7_LUMO_Energy_ev 0.226

PM7_COSMO_Area_square_ang 447.72

PM7_COSMO_Volue_cubic_ang 541.57

PM7_Electron_Affinity_ev -0.226

PM7_Ionization_Energy_ev 8.638

PM7_Energy_Gap_ev 8.864

PM7_Global_Hardness_ev 4.432

PM7_Global_Softness_ev 0.22563176895306858

PM7_Chemical_Potential_ev -4.206

PM7_Electronigativity_ev 4.206

PM7_Back_Donation_Energy_ev -1.108

PM7_Electrophilicity_ev 1.9957621841155235

OPENEYE_Name (2~{S},3~{S})-3-amino-1-[4-[(4-~{tert}-butylphenyl)methyl]piperazin-1-yl]-4-phenyl-butan-2-ol

SMILES c1ccc(cc1)CC(C(CN2CCN(CC2)Cc3ccc(cc3)C(C)(C)C)O)N

Canonical_SMILES O[C@H]([C@H](Cc1ccccc1)N)CN1CCN(CC1)Cc1ccc(cc1)C(C)(C)C

InChI 1/C25H37N3O/c1-25(2,3)22-11-9-21(10-12-22)18-27-13-15-28(16-14-27)19-24(29)23(26)17-20-7-5-4-6-8-20/h4-12,23-24,29H,13-19,26H2,1-3H3

InChI_3D 1S/C25H37N3O/c1-25(2,3)22-11-9-21(10-12-22)18-27-13-15-28(16-14-27)19-24(29)23(26)17-20-7-5-4-6-8-20/h4-12,23-24,29H,13-19,26H2,1-3H3/t23-,24-/m0/s1

AuxInfo 1/0/N:17,18,19,1,2,3,4,5,6,7,8,9,13,14,15,16,20,21,22,10,11,12,23,24,25,28,26,27,29/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;;;;s10;s11;;s20;s22s23;s12s17s18s19;s13s14s21;s15s16s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s28;s28;s29;/rC:.8674,8.523,0;1.7349,8.0255,0;-.0001,8.0255,0;1.7349,7.0203,0;-.0001,7.0203,0;1.7349,-2.9951,0;-.0001,-2.9951,0;1.7349,-4.0003,0;-.0001,-4.0003,0;.8674,6.5126,0;.8674,-2.4976,0;.8674,-4.508,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.8674,-6.258,0;-.1326,-6.258,0;.8674,-7.258,0;.8674,5.5126,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,4.5126,0;.8674,3.5126,0;.8674,-6.258,0;.8674,-.4976,0;.8674,1.5126,0;1.8674,4.5126,0;-.1326,3.5126,0;.8674,9.023,0;2.1676,8.2761,0;-.4327,8.2761,0;2.1686,6.7716,0;-.4338,6.7716,0;2.1675,-2.7445,0;-.4328,-2.7445,0;2.1686,-4.249,0;-.4338,-4.249,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.8674,-5.758,0;1.8674,-6.758,0;2.3674,-6.258,0;-.1326,-6.758,0;-.1326,-5.758,0;-.6326,-6.258,0;1.3674,-7.258,0;.3674,-7.258,0;.8674,-7.758,0;1.3674,5.5126,0;.3674,5.5126,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,3.5126,0;2.1174,4.9456,0;2.1174,4.0796,0;-.3826,3.0796,0;

Duplicates CHEMBL5195003_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195003_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195003_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195003_p0.sdf

Formula	C₂₅H₃₇N₃O
MW	395.59
InChIKey	BLQORMQNBKQQAR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	3.6087
PSA	52.73
MR	128.998
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.36177
PM7_Total_Energy_ev	-4423.71652
PM7_Electronic_Energy_ev	-40372.91156
PM7_Dipole_Debye	1.57279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.638
PM7_LUMO_Energy_ev	0.226
PM7_COSMO_Area_square_ang	447.72
PM7_COSMO_Volue_cubic_ang	541.57
PM7_Electron_Affinity_ev	-0.226
PM7_Ionization_Energy_ev	8.638
PM7_Energy_Gap_ev	8.864
PM7_Global_Hardness_ev	4.432
PM7_Global_Softness_ev	0.22563176895306858
PM7_Chemical_Potential_ev	-4.206
PM7_Electronigativity_ev	4.206
PM7_Back_Donation_Energy_ev	-1.108
PM7_Electrophilicity_ev	1.9957621841155235
OPENEYE_Name	(2~{S},3~{S})-3-amino-1-[4-[(4-~{tert}-butylphenyl)methyl]piperazin-1-yl]-4-phenyl-butan-2-ol
SMILES	c1ccc(cc1)CC(C(CN2CCN(CC2)Cc3ccc(cc3)C(C)(C)C)O)N
Canonical_SMILES	O[C@H]([C@H](Cc1ccccc1)N)CN1CCN(CC1)Cc1ccc(cc1)C(C)(C)C
InChI	1/C25H37N3O/c1-25(2,3)22-11-9-21(10-12-22)18-27-13-15-28(16-14-27)19-24(29)23(26)17-20-7-5-4-6-8-20/h4-12,23-24,29H,13-19,26H2,1-3H3
InChI_3D	1S/C25H37N3O/c1-25(2,3)22-11-9-21(10-12-22)18-27-13-15-28(16-14-27)19-24(29)23(26)17-20-7-5-4-6-8-20/h4-12,23-24,29H,13-19,26H2,1-3H3/t23-,24-/m0/s1
AuxInfo	1/0/N:17,18,19,1,2,3,4,5,6,7,8,9,13,14,15,16,20,21,22,10,11,12,23,24,25,28,26,27,29/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;;;;s10;s11;;s20;s22s23;s12s17s18s19;s13s14s21;s15s16s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s28;s28;s29;/rC:.8674,8.523,0;1.7349,8.0255,0;-.0001,8.0255,0;1.7349,7.0203,0;-.0001,7.0203,0;1.7349,-2.9951,0;-.0001,-2.9951,0;1.7349,-4.0003,0;-.0001,-4.0003,0;.8674,6.5126,0;.8674,-2.4976,0;.8674,-4.508,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.8674,-6.258,0;-.1326,-6.258,0;.8674,-7.258,0;.8674,5.5126,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,4.5126,0;.8674,3.5126,0;.8674,-6.258,0;.8674,-.4976,0;.8674,1.5126,0;1.8674,4.5126,0;-.1326,3.5126,0;.8674,9.023,0;2.1676,8.2761,0;-.4327,8.2761,0;2.1686,6.7716,0;-.4338,6.7716,0;2.1675,-2.7445,0;-.4328,-2.7445,0;2.1686,-4.249,0;-.4338,-4.249,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.8674,-5.758,0;1.8674,-6.758,0;2.3674,-6.258,0;-.1326,-6.758,0;-.1326,-5.758,0;-.6326,-6.258,0;1.3674,-7.258,0;.3674,-7.258,0;.8674,-7.758,0;1.3674,5.5126,0;.3674,5.5126,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,3.5126,0;2.1174,4.9456,0;2.1174,4.0796,0;-.3826,3.0796,0;
Duplicates	CHEMBL5195003_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195003_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195003_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195003_p0.sdf