CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103903_s0 (4023)

Formula C₂₇H₂₆N₄O

MW 422.53

InChIKey BLKLQXLDCZQRPL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 4.10658

PSA 60.23

MR 133.374

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.46486

PM7_Total_Energy_ev -4705.35496

PM7_Electronic_Energy_ev -44410.45912

PM7_Dipole_Debye 4.89391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.3

PM7_LUMO_Energy_ev -0.585

PM7_COSMO_Area_square_ang 420.53

PM7_COSMO_Volue_cubic_ang 537.64

PM7_Electron_Affinity_ev 0.585

PM7_Ionization_Energy_ev 9.3

PM7_Energy_Gap_ev 8.715

PM7_Global_Hardness_ev 4.3575

PM7_Global_Softness_ev 0.22948938611589215

PM7_Chemical_Potential_ev -4.9425

PM7_Electronigativity_ev 4.9425

PM7_Back_Donation_Energy_ev -1.089375

PM7_Electrophilicity_ev 2.8030185025817556

OPENEYE_Name (2~{S})-2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-(2-methyl-3-pyridyl)acetonitrile

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

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

InChI 1/C27H26N4O/c1-21-24(13-8-14-29-21)26(20-28)30-15-17-31(18-16-30)27(32)19-25(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,19,26H,15-18H2,1H3

InChI_3D 1S/C27H26N4O/c1-21-24(13-8-14-29-21)26(20-28)30-15-17-31(18-16-30)27(32)19-25(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,19,26H,15-18H2,1H3/t26-/m1/s1

AuxInfo 1/0/N:26,2,3,4,5,6,7,8,9,10,11,12,13,14,24,25,22,23,19,1,18,15,16,17,20,27,21,28,29,31,30,32/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)(17,18)(22,23)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;s15s16d19;s19;;;s22;s23;s18;s1s17;t1;d14s18;s21s22s23;s24s25s27;d21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;/rC:1.2315,-.8691,0;9.5441,-.515,0;6.9294,-5.7768,0;9.5456,-1.515,0;8.6803,-.0112,0;6.0626,-5.278,0;7.7976,-5.2806,0;-.8675,.4975,0;8.6743,-2.0164,0;7.809,-.5125,0;6.0641,-4.2728,0;7.7991,-4.2754,0;;-.8675,1.5027,0;7.8016,-1.5177,0;6.9323,-3.7664,0;.8675,.4975,0;.8675,1.5027,0;6.0696,-1.5151,0;6.9349,-2.0164,0;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;1.7328,-.0038,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;5.2014,-3.0139,0;9.9775,-.2656,0;6.9287,-6.2768,0;9.9786,-1.765,0;8.6817,.4888,0;5.6296,-5.528,0;8.2299,-5.5318,0;-1.3001,.2469,0;8.6751,-2.5163,0;7.3771,-.2606,0;5.6307,-4.0235,0;8.2332,-4.0273,0;0,-.5,0;-1.3012,1.7514,0;6.0703,-1.0151,0;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;1.9834,.4289,0;

Duplicates CHEMBL103903_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103903_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103903_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103903_s0.sdf

Formula	C₂₇H₂₆N₄O
MW	422.53
InChIKey	BLKLQXLDCZQRPL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	4.10658
PSA	60.23
MR	133.374
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.46486
PM7_Total_Energy_ev	-4705.35496
PM7_Electronic_Energy_ev	-44410.45912
PM7_Dipole_Debye	4.89391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.3
PM7_LUMO_Energy_ev	-0.585
PM7_COSMO_Area_square_ang	420.53
PM7_COSMO_Volue_cubic_ang	537.64
PM7_Electron_Affinity_ev	0.585
PM7_Ionization_Energy_ev	9.3
PM7_Energy_Gap_ev	8.715
PM7_Global_Hardness_ev	4.3575
PM7_Global_Softness_ev	0.22948938611589215
PM7_Chemical_Potential_ev	-4.9425
PM7_Electronigativity_ev	4.9425
PM7_Back_Donation_Energy_ev	-1.089375
PM7_Electrophilicity_ev	2.8030185025817556
OPENEYE_Name	(2~{S})-2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-(2-methyl-3-pyridyl)acetonitrile
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)C=C(c3ccccc3)c4ccccc4
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C=C(c1ccccc1)c1ccccc1
InChI	1/C27H26N4O/c1-21-24(13-8-14-29-21)26(20-28)30-15-17-31(18-16-30)27(32)19-25(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,19,26H,15-18H2,1H3
InChI_3D	1S/C27H26N4O/c1-21-24(13-8-14-29-21)26(20-28)30-15-17-31(18-16-30)27(32)19-25(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,19,26H,15-18H2,1H3/t26-/m1/s1
AuxInfo	1/0/N:26,2,3,4,5,6,7,8,9,10,11,12,13,14,24,25,22,23,19,1,18,15,16,17,20,27,21,28,29,31,30,32/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)(17,18)(22,23)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;s15s16d19;s19;;;s22;s23;s18;s1s17;t1;d14s18;s21s22s23;s24s25s27;d21;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;/rC:1.2315,-.8691,0;9.5441,-.515,0;6.9294,-5.7768,0;9.5456,-1.515,0;8.6803,-.0112,0;6.0626,-5.278,0;7.7976,-5.2806,0;-.8675,.4975,0;8.6743,-2.0164,0;7.809,-.5125,0;6.0641,-4.2728,0;7.7991,-4.2754,0;;-.8675,1.5027,0;7.8016,-1.5177,0;6.9323,-3.7664,0;.8675,.4975,0;.8675,1.5027,0;6.0696,-1.5151,0;6.9349,-2.0164,0;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;1.7328,-.0038,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;5.2014,-3.0139,0;9.9775,-.2656,0;6.9287,-6.2768,0;9.9786,-1.765,0;8.6817,.4888,0;5.6296,-5.528,0;8.2299,-5.5318,0;-1.3001,.2469,0;8.6751,-2.5163,0;7.3771,-.2606,0;5.6307,-4.0235,0;8.2332,-4.0273,0;0,-.5,0;-1.3012,1.7514,0;6.0703,-1.0151,0;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;1.9834,.4289,0;
Duplicates	CHEMBL103903_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103903_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103903_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103903_s0.sdf