CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103408_s0_p0 (3519)

Formula C₂₈H₃₁N₅O

MW 453.59

InChIKey ZSCVXEZGIIBLGT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 4.13328

PSA 72.26

MR 140.665

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.79496

PM7_Total_Energy_ev -5082.09418

PM7_Electronic_Energy_ev -47914.79812

PM7_Dipole_Debye 4.9899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.235

PM7_LUMO_Energy_ev -0.606

PM7_COSMO_Area_square_ang 482.02

PM7_COSMO_Volue_cubic_ang 582.73

PM7_Electron_Affinity_ev 0.606

PM7_Ionization_Energy_ev 9.235

PM7_Energy_Gap_ev 8.629

PM7_Global_Hardness_ev 4.3145

PM7_Global_Softness_ev 0.23177656738903696

PM7_Chemical_Potential_ev -4.9205

PM7_Electronigativity_ev 4.9205

PM7_Back_Donation_Energy_ev -1.078625

PM7_Electrophilicity_ev 2.80580834975084

OPENEYE_Name (2~{S})-2-[4-[(2~{R})-2-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridyl)acetonitrile

SMILES C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)C(C)NC(c3ccccc3)c4ccccc4

Canonical_SMILES N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)[C@H](NC(c1ccccc1)c1ccccc1)C

InChI 1/C28H31N5O/c1-21-25(14-9-15-30-21)26(20-29)32-16-18-33(19-17-32)28(34)22(2)31-27(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-15,22,26-27,31H,16-19H2,1-2H3

InChI_3D 1S/C28H31N5O/c1-21-25(14-9-15-30-21)26(20-29)32-16-18-33(19-17-32)28(34)22(2)31-27(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-15,22,26-27,31H,16-19H2,1-2H3/t22-,26-/m1/s1

AuxInfo 1/0/N:24,25,2,3,4,5,6,7,8,9,10,11,12,13,14,22,23,20,21,1,18,28,15,16,17,26,27,19,29,30,33,32,31,34/E:(3,4)(5,6,7,8)(10,11,12,13)(16,17)(18,19)(23,24)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;s20;s21;s18;;s1s17;s15s16;s19s25;t1;d14s18;s19s20s21;s22s23s26;s27s28;d19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;s33;/rC:2.883,.4856,0;1.7228,-6.764,0;6.8576,-8.1479,0;1.7214,-5.764,0;2.5867,-7.2678,0;5.8576,-8.1494,0;7.3614,-7.284,0;-.8675,.4975,0;2.5926,-5.2627,0;3.4579,-6.7665,0;5.3563,-7.2781,0;6.8601,-6.4128,0;;-.8675,1.5027,0;3.4653,-5.7614,0;5.8549,-6.4054,0;.8675,.4975,0;.8675,1.5027,0;5.8518,-2.3898,0;4.9907,-.8886,0;4.1211,-2.3897,0;4.121,-.3848,0;3.2514,-1.8859,0;2.3856,2.3732,0;6.8503,-3.3913,0;2.3818,-.3797,0;4.9821,-4.8886,0;5.8503,-3.3898,0;3.3843,1.3509,0;0,2.0104,0;4.9865,-1.8886,0;3.2471,-.881,0;5.8489,-4.3898,0;6.7185,-1.8911,0;1.2894,-7.0134,0;7.107,-8.5813,0;1.2884,-5.514,0;2.5852,-7.7678,0;5.6076,-8.5824,0;7.8614,-7.2855,0;-1.3001,.2469,0;2.5919,-4.7627,0;3.8899,-7.0184,0;4.8563,-7.2788,0;7.112,-5.9809,0;0,-.5,0;-1.3012,1.7514,0;5.4828,-.977,0;5.1628,-.4192,0;3.7995,-2.7726,0;4.4427,-2.7726,0;4.4437,-.0028,0;3.8016,-.0001,0;2.7588,-1.8003,0;3.0806,-2.3558,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;6.8511,-2.8913,0;6.8496,-3.8913,0;7.3503,-3.392,0;2.1311,-.8123,0;4.7328,-4.4552,0;5.3503,-3.3891,0;6.2815,-4.6405,0;

Duplicates CHEMBL103408_s0_p0;CHEMBL103476_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103408_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103408_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103408_s0_p0.sdf

Formula	C₂₈H₃₁N₅O
MW	453.59
InChIKey	ZSCVXEZGIIBLGT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	4.13328
PSA	72.26
MR	140.665
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.79496
PM7_Total_Energy_ev	-5082.09418
PM7_Electronic_Energy_ev	-47914.79812
PM7_Dipole_Debye	4.9899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.235
PM7_LUMO_Energy_ev	-0.606
PM7_COSMO_Area_square_ang	482.02
PM7_COSMO_Volue_cubic_ang	582.73
PM7_Electron_Affinity_ev	0.606
PM7_Ionization_Energy_ev	9.235
PM7_Energy_Gap_ev	8.629
PM7_Global_Hardness_ev	4.3145
PM7_Global_Softness_ev	0.23177656738903696
PM7_Chemical_Potential_ev	-4.9205
PM7_Electronigativity_ev	4.9205
PM7_Back_Donation_Energy_ev	-1.078625
PM7_Electrophilicity_ev	2.80580834975084
OPENEYE_Name	(2~{S})-2-[4-[(2~{R})-2-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridyl)acetonitrile
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)C(C)NC(c3ccccc3)c4ccccc4
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)[C@H](NC(c1ccccc1)c1ccccc1)C
InChI	1/C28H31N5O/c1-21-25(14-9-15-30-21)26(20-29)32-16-18-33(19-17-32)28(34)22(2)31-27(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-15,22,26-27,31H,16-19H2,1-2H3
InChI_3D	1S/C28H31N5O/c1-21-25(14-9-15-30-21)26(20-29)32-16-18-33(19-17-32)28(34)22(2)31-27(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-15,22,26-27,31H,16-19H2,1-2H3/t22-,26-/m1/s1
AuxInfo	1/0/N:24,25,2,3,4,5,6,7,8,9,10,11,12,13,14,22,23,20,21,1,18,28,15,16,17,26,27,19,29,30,33,32,31,34/E:(3,4)(5,6,7,8)(10,11,12,13)(16,17)(18,19)(23,24)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;s20;s21;s18;;s1s17;s15s16;s19s25;t1;d14s18;s19s20s21;s22s23s26;s27s28;d19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s28;s33;/rC:2.883,.4856,0;1.7228,-6.764,0;6.8576,-8.1479,0;1.7214,-5.764,0;2.5867,-7.2678,0;5.8576,-8.1494,0;7.3614,-7.284,0;-.8675,.4975,0;2.5926,-5.2627,0;3.4579,-6.7665,0;5.3563,-7.2781,0;6.8601,-6.4128,0;;-.8675,1.5027,0;3.4653,-5.7614,0;5.8549,-6.4054,0;.8675,.4975,0;.8675,1.5027,0;5.8518,-2.3898,0;4.9907,-.8886,0;4.1211,-2.3897,0;4.121,-.3848,0;3.2514,-1.8859,0;2.3856,2.3732,0;6.8503,-3.3913,0;2.3818,-.3797,0;4.9821,-4.8886,0;5.8503,-3.3898,0;3.3843,1.3509,0;0,2.0104,0;4.9865,-1.8886,0;3.2471,-.881,0;5.8489,-4.3898,0;6.7185,-1.8911,0;1.2894,-7.0134,0;7.107,-8.5813,0;1.2884,-5.514,0;2.5852,-7.7678,0;5.6076,-8.5824,0;7.8614,-7.2855,0;-1.3001,.2469,0;2.5919,-4.7627,0;3.8899,-7.0184,0;4.8563,-7.2788,0;7.112,-5.9809,0;0,-.5,0;-1.3012,1.7514,0;5.4828,-.977,0;5.1628,-.4192,0;3.7995,-2.7726,0;4.4427,-2.7726,0;4.4437,-.0028,0;3.8016,-.0001,0;2.7588,-1.8003,0;3.0806,-2.3558,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;6.8511,-2.8913,0;6.8496,-3.8913,0;7.3503,-3.392,0;2.1311,-.8123,0;4.7328,-4.4552,0;5.3503,-3.3891,0;6.2815,-4.6405,0;
Duplicates	CHEMBL103408_s0_p0;CHEMBL103476_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103408_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103408_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103408_s0_p0.sdf