CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101957_s0_p0 (2105)

Formula C₂₈H₃₀N₄O

MW 438.57

InChIKey AFOGUCKEGAZFKY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 3.8544

PSA 48.47

MR 139.078

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.52411

PM7_Total_Energy_ev -4881.30238

PM7_Electronic_Energy_ev -44888.88673

PM7_Dipole_Debye 2.46754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.147

PM7_LUMO_Energy_ev -0.304

PM7_COSMO_Area_square_ang 480.67

PM7_COSMO_Volue_cubic_ang 565.01

PM7_Electron_Affinity_ev 0.304

PM7_Ionization_Energy_ev 9.147

PM7_Energy_Gap_ev 8.843

PM7_Global_Hardness_ev 4.4215

PM7_Global_Softness_ev 0.22616759018432658

PM7_Chemical_Potential_ev -4.7255

PM7_Electronigativity_ev 4.7255

PM7_Back_Donation_Energy_ev -1.105375

PM7_Electrophilicity_ev 2.5252007520072373

OPENEYE_Name 2-(benzhydrylamino)-1-[4-[(1~{R})-1-(2-methyl-3-pyridyl)prop-2-ynyl]piperazin-1-yl]ethanone

SMILES C#CC(c1cccnc1C)N2CCN(CC2)C(=O)CNC(c3ccccc3)c4ccccc4

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

InChI 1/C28H30N4O/c1-3-26(25-15-10-16-29-22(25)2)31-17-19-32(20-18-31)27(33)21-30-28(23-11-6-4-7-12-23)24-13-8-5-9-14-24/h1,4-16,26,28,30H,17-21H2,2H3

InChI_3D 1S/C28H30N4O/c1-3-26(25-15-10-16-29-22(25)2)31-17-19-32(20-18-31)27(33)21-30-28(23-11-6-4-7-12-23)24-13-8-5-9-14-24/h1,4-16,26,28,30H,17-21H2,2H3/t26-/m1/s1

AuxInfo 1/0/N:1,25,2,3,4,5,6,7,8,9,10,11,12,13,14,15,23,24,21,22,26,19,16,17,18,27,20,28,29,32,31,30,33/E:(4,5)(6,7,8,9)(11,12,13,14)(17,18)(19,20)(23,24)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;;s5;d6;s7;d8;d9;s9;d10s11;d12s13;s14;d18;;;;s21;s22;s19;s20;s2s18;s16s17;d15s19;s20s21s22;s23s24s27;s26s28;d20;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s28;s32;/rC:.7303,-1.7344,0;1.2315,-.8691,0;9.3191,-6.4001,0;4.1803,-7.769,0;8.4538,-6.9013,0;9.3234,-5.4,0;3.679,-6.9037,0;5.1803,-7.7734,0;-.8675,.4975,0;7.584,-6.3975,0;8.4536,-4.8962,0;4.1829,-6.0339,0;5.6842,-6.9036,0;;-.8675,1.5027,0;7.5795,-5.3923,0;5.188,-6.0294,0;.8675,.4975,0;.8675,1.5027,0;5.2028,-2.0139,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;5.2014,-3.0139,0;1.7328,-.0038,0;6.0652,-4.5151,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;5.1999,-4.0139,0;6.0696,-1.5151,0;.4797,-2.167,0;9.7517,-6.6507,0;3.9297,-8.2017,0;8.4538,-7.4013,0;9.7572,-5.1513,0;3.179,-6.9037,0;5.4291,-8.2071,0;-1.3001,.2469,0;7.1513,-6.6481,0;8.4558,-4.3962,0;3.9322,-5.6013,0;6.1842,-6.9058,0;0,-.5,0;-1.3012,1.7514,0;3.7937,-2.3967,0;3.1506,-2.3966,0;4.5139,-.0432,0;4.8339,-.6011,0;2.4317,-1.9799,0;2.1098,-1.4243,0;3.1527,.3759,0;3.7947,.3731,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;5.7014,-3.0146,0;4.7014,-3.0132,0;1.9834,.4289,0;6.3158,-4.0825,0;4.7665,-4.2633,0;

Duplicates CHEMBL101957_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101957_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101957_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101957_s0_p0.sdf

Formula	C₂₈H₃₀N₄O
MW	438.57
InChIKey	AFOGUCKEGAZFKY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	3.8544
PSA	48.47
MR	139.078
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.52411
PM7_Total_Energy_ev	-4881.30238
PM7_Electronic_Energy_ev	-44888.88673
PM7_Dipole_Debye	2.46754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.147
PM7_LUMO_Energy_ev	-0.304
PM7_COSMO_Area_square_ang	480.67
PM7_COSMO_Volue_cubic_ang	565.01
PM7_Electron_Affinity_ev	0.304
PM7_Ionization_Energy_ev	9.147
PM7_Energy_Gap_ev	8.843
PM7_Global_Hardness_ev	4.4215
PM7_Global_Softness_ev	0.22616759018432658
PM7_Chemical_Potential_ev	-4.7255
PM7_Electronigativity_ev	4.7255
PM7_Back_Donation_Energy_ev	-1.105375
PM7_Electrophilicity_ev	2.5252007520072373
OPENEYE_Name	2-(benzhydrylamino)-1-[4-[(1~{R})-1-(2-methyl-3-pyridyl)prop-2-ynyl]piperazin-1-yl]ethanone
SMILES	C#CC(c1cccnc1C)N2CCN(CC2)C(=O)CNC(c3ccccc3)c4ccccc4
Canonical_SMILES	C#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)CNC(c1ccccc1)c1ccccc1
InChI	1/C28H30N4O/c1-3-26(25-15-10-16-29-22(25)2)31-17-19-32(20-18-31)27(33)21-30-28(23-11-6-4-7-12-23)24-13-8-5-9-14-24/h1,4-16,26,28,30H,17-21H2,2H3
InChI_3D	1S/C28H30N4O/c1-3-26(25-15-10-16-29-22(25)2)31-17-19-32(20-18-31)27(33)21-30-28(23-11-6-4-7-12-23)24-13-8-5-9-14-24/h1,4-16,26,28,30H,17-21H2,2H3/t26-/m1/s1
AuxInfo	1/0/N:1,25,2,3,4,5,6,7,8,9,10,11,12,13,14,15,23,24,21,22,26,19,16,17,18,27,20,28,29,32,31,30,33/E:(4,5)(6,7,8,9)(11,12,13,14)(17,18)(19,20)(23,24)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s3;d4;s4;;s5;d6;s7;d8;d9;s9;d10s11;d12s13;s14;d18;;;;s21;s22;s19;s20;s2s18;s16s17;d15s19;s20s21s22;s23s24s27;s26s28;d20;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s28;s32;/rC:.7303,-1.7344,0;1.2315,-.8691,0;9.3191,-6.4001,0;4.1803,-7.769,0;8.4538,-6.9013,0;9.3234,-5.4,0;3.679,-6.9037,0;5.1803,-7.7734,0;-.8675,.4975,0;7.584,-6.3975,0;8.4536,-4.8962,0;4.1829,-6.0339,0;5.6842,-6.9036,0;;-.8675,1.5027,0;7.5795,-5.3923,0;5.188,-6.0294,0;.8675,.4975,0;.8675,1.5027,0;5.2028,-2.0139,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;5.2014,-3.0139,0;1.7328,-.0038,0;6.0652,-4.5151,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;5.1999,-4.0139,0;6.0696,-1.5151,0;.4797,-2.167,0;9.7517,-6.6507,0;3.9297,-8.2017,0;8.4538,-7.4013,0;9.7572,-5.1513,0;3.179,-6.9037,0;5.4291,-8.2071,0;-1.3001,.2469,0;7.1513,-6.6481,0;8.4558,-4.3962,0;3.9322,-5.6013,0;6.1842,-6.9058,0;0,-.5,0;-1.3012,1.7514,0;3.7937,-2.3967,0;3.1506,-2.3966,0;4.5139,-.0432,0;4.8339,-.6011,0;2.4317,-1.9799,0;2.1098,-1.4243,0;3.1527,.3759,0;3.7947,.3731,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;5.7014,-3.0146,0;4.7014,-3.0132,0;1.9834,.4289,0;6.3158,-4.0825,0;4.7665,-4.2633,0;
Duplicates	CHEMBL101957_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101957_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101957_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101957_s0_p0.sdf