CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192792_p0 (2535224)

Formula C₂₃H₂₉N₅

MW 375.52

InChIKey SMRZRKQKIZLRQY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 3.3413

PSA 37.19

MR 120.222

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.9416

PM7_Total_Energy_ev -4145.19581

PM7_Electronic_Energy_ev -35408.65869

PM7_Dipole_Debye 3.86607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.838

PM7_LUMO_Energy_ev 0.034

PM7_COSMO_Area_square_ang 425.54

PM7_COSMO_Volue_cubic_ang 490.48

PM7_Electron_Affinity_ev -0.034

PM7_Ionization_Energy_ev 8.838

PM7_Energy_Gap_ev 8.872

PM7_Global_Hardness_ev 4.436

PM7_Global_Softness_ev 0.2254283137962128

PM7_Chemical_Potential_ev -4.402

PM7_Electronigativity_ev 4.402

PM7_Back_Donation_Energy_ev -1.109

PM7_Electrophilicity_ev 2.1841302975653742

OPENEYE_Name 1-benzhydryl-4-[4-(1,2,4-triazol-1-yl)butyl]piperazine

SMILES c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CCCCn4cncn4

Canonical_SMILES c1ccc(cc1)C(c1ccccc1)N1CCN(CC1)CCCCn1cncn1

InChI 1/C23H29N5/c1-3-9-21(10-4-1)23(22-11-5-2-6-12-22)27-17-15-26(16-18-27)13-7-8-14-28-20-24-19-25-28/h1-6,9-12,19-20,23H,7-8,13-18H2

InChI_3D 1S/C23H29N5/c1-3-9-21(10-4-1)23(22-11-5-2-6-12-22)27-17-15-26(16-18-27)13-7-8-14-28-20-24-19-25-28/h1-6,9-12,19-20,23H,7-8,13-18H2

AuxInfo 1/0/N:1,2,3,4,5,6,20,19,7,8,9,10,22,21,15,16,17,18,11,12,13,14,23,24,25,27,28,26/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(21,22)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d9s10;;;s15;s16;;s19;s19;s20;s13s14;s11d12;d11;s12s21s25;s15s16s22;s17s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:.8674,7.023,0;4.6278,3.2626,0;1.7349,6.5255,0;-.0001,6.5255,0;4.1303,2.3951,0;4.1303,4.1301,0;1.7349,5.5203,0;-.0001,5.5203,0;3.1251,2.3951,0;3.1251,4.1301,0;1.3657,-7.041,0;.0592,-6.0872,0;.8674,5.0126,0;2.6174,3.2626,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-3.4976,0;.8674,-2.4976,0;.8674,-4.4976,0;.8674,-1.4976,0;.8674,3.2626,0;.3642,-7.0394,0;1.679,-6.0896,0;.8674,-5.4976,0;.8674,-.4976,0;.8674,1.5126,0;.8674,7.523,0;5.1278,3.2626,0;2.1676,6.7761,0;-.4327,6.7761,0;4.3809,1.9624,0;4.3809,4.5627,0;2.1686,5.2716,0;-.4338,5.2716,0;2.8764,1.9614,0;2.8764,4.5638,0;1.6585,-7.4463,0;-.4162,-5.9321,0;-.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;1.3674,-3.4976,0;.3674,-3.4976,0;.3674,-2.4976,0;1.3674,-2.4976,0;1.3674,-4.4976,0;.3674,-4.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;.3674,3.2626,0;

Duplicates CHEMBL5192792_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192792_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192792_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192792_p0.sdf

Formula	C₂₃H₂₉N₅
MW	375.52
InChIKey	SMRZRKQKIZLRQY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	3.3413
PSA	37.19
MR	120.222
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.9416
PM7_Total_Energy_ev	-4145.19581
PM7_Electronic_Energy_ev	-35408.65869
PM7_Dipole_Debye	3.86607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.838
PM7_LUMO_Energy_ev	0.034
PM7_COSMO_Area_square_ang	425.54
PM7_COSMO_Volue_cubic_ang	490.48
PM7_Electron_Affinity_ev	-0.034
PM7_Ionization_Energy_ev	8.838
PM7_Energy_Gap_ev	8.872
PM7_Global_Hardness_ev	4.436
PM7_Global_Softness_ev	0.2254283137962128
PM7_Chemical_Potential_ev	-4.402
PM7_Electronigativity_ev	4.402
PM7_Back_Donation_Energy_ev	-1.109
PM7_Electrophilicity_ev	2.1841302975653742
OPENEYE_Name	1-benzhydryl-4-[4-(1,2,4-triazol-1-yl)butyl]piperazine
SMILES	c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CCCCn4cncn4
Canonical_SMILES	c1ccc(cc1)C(c1ccccc1)N1CCN(CC1)CCCCn1cncn1
InChI	1/C23H29N5/c1-3-9-21(10-4-1)23(22-11-5-2-6-12-22)27-17-15-26(16-18-27)13-7-8-14-28-20-24-19-25-28/h1-6,9-12,19-20,23H,7-8,13-18H2
InChI_3D	1S/C23H29N5/c1-3-9-21(10-4-1)23(22-11-5-2-6-12-22)27-17-15-26(16-18-27)13-7-8-14-28-20-24-19-25-28/h1-6,9-12,19-20,23H,7-8,13-18H2
AuxInfo	1/0/N:1,2,3,4,5,6,20,19,7,8,9,10,22,21,15,16,17,18,11,12,13,14,23,24,25,27,28,26/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(21,22)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d7s8;d9s10;;;s15;s16;;s19;s19;s20;s13s14;s11d12;d11;s12s21s25;s15s16s22;s17s18s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:.8674,7.023,0;4.6278,3.2626,0;1.7349,6.5255,0;-.0001,6.5255,0;4.1303,2.3951,0;4.1303,4.1301,0;1.7349,5.5203,0;-.0001,5.5203,0;3.1251,2.3951,0;3.1251,4.1301,0;1.3657,-7.041,0;.0592,-6.0872,0;.8674,5.0126,0;2.6174,3.2626,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-3.4976,0;.8674,-2.4976,0;.8674,-4.4976,0;.8674,-1.4976,0;.8674,3.2626,0;.3642,-7.0394,0;1.679,-6.0896,0;.8674,-5.4976,0;.8674,-.4976,0;.8674,1.5126,0;.8674,7.523,0;5.1278,3.2626,0;2.1676,6.7761,0;-.4327,6.7761,0;4.3809,1.9624,0;4.3809,4.5627,0;2.1686,5.2716,0;-.4338,5.2716,0;2.8764,1.9614,0;2.8764,4.5638,0;1.6585,-7.4463,0;-.4162,-5.9321,0;-.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;1.3674,-3.4976,0;.3674,-3.4976,0;.3674,-2.4976,0;1.3674,-2.4976,0;1.3674,-4.4976,0;.3674,-4.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;.3674,3.2626,0;
Duplicates	CHEMBL5192792_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192792_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192792_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192792_p0.sdf