CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101957_s0_p7 (2106)

Formula C₂₈H₃₂N₄O

MW 440.59

InChIKey AFOGUCKEGAZFKY-FHMNJFAHNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 2.6515

PSA 54.25

MR 141.298

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 444.74673

PM7_Total_Energy_ev -4893.71488

PM7_Electronic_Energy_ev -45698.60553

PM7_Dipole_Debye 8.24266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.346

PM7_LUMO_Energy_ev -6.388

PM7_COSMO_Area_square_ang 484.01

PM7_COSMO_Volue_cubic_ang 572.78

PM7_Electron_Affinity_ev 6.388

PM7_Ionization_Energy_ev 14.346

PM7_Energy_Gap_ev 7.958

PM7_Global_Hardness_ev 3.979

PM7_Global_Softness_ev 0.25131942699170645

PM7_Chemical_Potential_ev -10.367

PM7_Electronigativity_ev 10.367

PM7_Back_Donation_Energy_ev -0.99475

PM7_Electrophilicity_ev 13.50523862779593

OPENEYE_Name benzhydryl-[2-[4-[(1~{R})-1-(2-methyl-3-pyridyl)prop-2-ynyl]piperazin-4-ium-1-yl]-2-oxo-ethyl]ammonium

SMILES C#CC(c1cccnc1C)[NH+]2CCN(CC2)C(=O)C[NH2+]C(c3ccccc3)c4ccccc4

Canonical_SMILES C#C[C@H](c1cccnc1C)[NH+]1CCN(CC1)C(=O)C[NH2+]C(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/p+2/fC28H32N4O/h30-31H/q+2

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/p+2/t26-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s32;/rC:.7303,-1.7344,0;1.2315,-.8691,0;5.2613,-5.0726,0;11.0202,-.2355,0;5.0843,-4.0883,0;6.2002,-5.4169,0;11.1972,-1.2198,0;10.0813,.1088,0;-.8675,.4975,0;5.854,-3.4418,0;6.9699,-4.7704,0;10.4275,-1.8663,0;9.3116,-.5377,0;;-.8675,1.5027,0;6.8007,-3.7796,0;9.4808,-1.5285,0;.8675,.4975,0;.8675,1.5027,0;6.2113,-.3568,0;4.5855,.2366,0;4.8876,-1.4717,0;3.5958,.0616,0;3.8978,-1.6467,0;2.3856,2.3732,0;6.8544,-1.1226,0;1.7328,-.0038,0;8.1407,-2.654,0;0,2.0104,0;5.2266,-.5309,0;3.2471,-.881,0;7.4976,-1.8883,0;6.5529,.583,0;.4797,-2.167,0;4.8784,-5.3941,0;11.4031,.086,0;4.6141,-3.9182,0;6.2865,-5.9093,0;11.6674,-1.3899,0;9.995,.6013,0;-1.3001,.2469,0;5.7655,-2.9497,0;7.4393,-4.9425,0;10.516,-2.3584,0;8.8422,-.3655,0;0,-.5,0;-1.3012,1.7514,0;5.0189,.486,0;4.4147,.7065,0;4.8883,-1.9717,0;5.3802,-1.5574,0;3.5965,.5616,0;3.1037,.15,0;3.4659,-1.8986,0;4.07,-2.1162,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;7.2373,-.801,0;6.4716,-1.4441,0;1.9834,.4289,0;8.4623,-3.0369,0;7.8805,-1.5667,0;2.9266,-1.2647,0;7.1147,-2.2099,0;

Duplicates CHEMBL101957_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101957_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101957_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101957_s0_p7.sdf

Formula	C₂₈H₃₂N₄O
MW	440.59
InChIKey	AFOGUCKEGAZFKY-FHMNJFAHNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	2.6515
PSA	54.25
MR	141.298
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	444.74673
PM7_Total_Energy_ev	-4893.71488
PM7_Electronic_Energy_ev	-45698.60553
PM7_Dipole_Debye	8.24266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.346
PM7_LUMO_Energy_ev	-6.388
PM7_COSMO_Area_square_ang	484.01
PM7_COSMO_Volue_cubic_ang	572.78
PM7_Electron_Affinity_ev	6.388
PM7_Ionization_Energy_ev	14.346
PM7_Energy_Gap_ev	7.958
PM7_Global_Hardness_ev	3.979
PM7_Global_Softness_ev	0.25131942699170645
PM7_Chemical_Potential_ev	-10.367
PM7_Electronigativity_ev	10.367
PM7_Back_Donation_Energy_ev	-0.99475
PM7_Electrophilicity_ev	13.50523862779593
OPENEYE_Name	benzhydryl-[2-[4-[(1~{R})-1-(2-methyl-3-pyridyl)prop-2-ynyl]piperazin-4-ium-1-yl]-2-oxo-ethyl]ammonium
SMILES	C#CC(c1cccnc1C)[NH+]2CCN(CC2)C(=O)C[NH2+]C(c3ccccc3)c4ccccc4
Canonical_SMILES	C#C[C@H](c1cccnc1C)[NH+]1CCN(CC1)C(=O)C[NH2+]C(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/p+2/fC28H32N4O/h30-31H/q+2
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/p+2/t26-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s32;/rC:.7303,-1.7344,0;1.2315,-.8691,0;5.2613,-5.0726,0;11.0202,-.2355,0;5.0843,-4.0883,0;6.2002,-5.4169,0;11.1972,-1.2198,0;10.0813,.1088,0;-.8675,.4975,0;5.854,-3.4418,0;6.9699,-4.7704,0;10.4275,-1.8663,0;9.3116,-.5377,0;;-.8675,1.5027,0;6.8007,-3.7796,0;9.4808,-1.5285,0;.8675,.4975,0;.8675,1.5027,0;6.2113,-.3568,0;4.5855,.2366,0;4.8876,-1.4717,0;3.5958,.0616,0;3.8978,-1.6467,0;2.3856,2.3732,0;6.8544,-1.1226,0;1.7328,-.0038,0;8.1407,-2.654,0;0,2.0104,0;5.2266,-.5309,0;3.2471,-.881,0;7.4976,-1.8883,0;6.5529,.583,0;.4797,-2.167,0;4.8784,-5.3941,0;11.4031,.086,0;4.6141,-3.9182,0;6.2865,-5.9093,0;11.6674,-1.3899,0;9.995,.6013,0;-1.3001,.2469,0;5.7655,-2.9497,0;7.4393,-4.9425,0;10.516,-2.3584,0;8.8422,-.3655,0;0,-.5,0;-1.3012,1.7514,0;5.0189,.486,0;4.4147,.7065,0;4.8883,-1.9717,0;5.3802,-1.5574,0;3.5965,.5616,0;3.1037,.15,0;3.4659,-1.8986,0;4.07,-2.1162,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;7.2373,-.801,0;6.4716,-1.4441,0;1.9834,.4289,0;8.4623,-3.0369,0;7.8805,-1.5667,0;2.9266,-1.2647,0;7.1147,-2.2099,0;
Duplicates	CHEMBL101957_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101957_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101957_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101957_s0_p7.sdf