CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100642_s0 (687)

Formula C₂₇H₂₈N₄O

MW 424.54

InChIKey PHXGHVYEHFIZEC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

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 3.25

logP 4.19688

PSA 60.23

MR 133.056

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.64949

PM7_Total_Energy_ev -4732.86662

PM7_Electronic_Energy_ev -42834.4447

PM7_Dipole_Debye 4.23884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.337

PM7_LUMO_Energy_ev -0.605

PM7_COSMO_Area_square_ang 458.34

PM7_COSMO_Volue_cubic_ang 538.9

PM7_Electron_Affinity_ev 0.605

PM7_Ionization_Energy_ev 9.337

PM7_Energy_Gap_ev 8.732

PM7_Global_Hardness_ev 4.366

PM7_Global_Softness_ev 0.22904260192395787

PM7_Chemical_Potential_ev -4.971

PM7_Electronigativity_ev 4.971

PM7_Back_Donation_Energy_ev -1.0915

PM7_Electrophilicity_ev 2.8299176591846082

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

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

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

InChI 1/C27H28N4O/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/h2-14,25-26H,15-19H2,1H3

InChI_3D 1S/C27H28N4O/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/h2-14,25-26H,15-19H2,1H3/t26-/m1/s1

AuxInfo 1/0/N:24,2,3,4,5,6,7,8,9,10,11,12,13,14,22,23,20,21,25,1,18,15,16,17,27,26,19,28,29,31,30,32/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)(17,18)(22,23)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;s20;s21;s18;s19;s1s17;s15s16s25;t1;d14s18;s19s20s21;s22s23s26;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;s26;s27;/rC:1.2315,-.8691,0;2.0885,-4.3844,0;9.6093,-4.3953,0;2.5873,-3.5176,0;2.5847,-5.2526,0;9.1105,-5.2621,0;9.1131,-3.5271,0;-.8675,.4975,0;3.5925,-3.5191,0;3.5899,-5.2541,0;8.1053,-5.2606,0;8.1079,-3.5256,0;;-.8675,1.5027,0;4.0989,-4.3873,0;7.5989,-4.3924,0;.8675,.4975,0;.8675,1.5027,0;5.8518,-2.3898,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;5.8503,-3.3898,0;1.7328,-.0038,0;5.8489,-4.3898,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;6.7185,-1.8911,0;1.5885,-4.3837,0;10.1093,-4.396,0;2.3373,-3.0846,0;2.3335,-5.6849,0;9.3605,-5.6951,0;9.3643,-3.0948,0;-1.3001,.2469,0;3.8418,-3.0857,0;3.838,-5.6882,0;7.856,-5.694,0;7.8598,-3.0915,0;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;6.3503,-3.3906,0;5.3503,-3.3891,0;1.9834,.4289,0;5.8482,-4.8898,0;

Duplicates CHEMBL100642_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100642_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100642_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100642_s0.sdf

Formula	C₂₇H₂₈N₄O
MW	424.54
InChIKey	PHXGHVYEHFIZEC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
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	3.25
logP	4.19688
PSA	60.23
MR	133.056
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.64949
PM7_Total_Energy_ev	-4732.86662
PM7_Electronic_Energy_ev	-42834.4447
PM7_Dipole_Debye	4.23884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.337
PM7_LUMO_Energy_ev	-0.605
PM7_COSMO_Area_square_ang	458.34
PM7_COSMO_Volue_cubic_ang	538.9
PM7_Electron_Affinity_ev	0.605
PM7_Ionization_Energy_ev	9.337
PM7_Energy_Gap_ev	8.732
PM7_Global_Hardness_ev	4.366
PM7_Global_Softness_ev	0.22904260192395787
PM7_Chemical_Potential_ev	-4.971
PM7_Electronigativity_ev	4.971
PM7_Back_Donation_Energy_ev	-1.0915
PM7_Electrophilicity_ev	2.8299176591846082
OPENEYE_Name	(2~{S})-2-[4-(3,3-diphenylpropanoyl)piperazin-1-yl]-2-(2-methyl-3-pyridyl)acetonitrile
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)c4ccccc4
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)CC(c1ccccc1)c1ccccc1
InChI	1/C27H28N4O/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/h2-14,25-26H,15-19H2,1H3
InChI_3D	1S/C27H28N4O/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/h2-14,25-26H,15-19H2,1H3/t26-/m1/s1
AuxInfo	1/0/N:24,2,3,4,5,6,7,8,9,10,11,12,13,14,22,23,20,21,25,1,18,15,16,17,27,26,19,28,29,31,30,32/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)(17,18)(22,23)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;s20;s21;s18;s19;s1s17;s15s16s25;t1;d14s18;s19s20s21;s22s23s26;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;s26;s27;/rC:1.2315,-.8691,0;2.0885,-4.3844,0;9.6093,-4.3953,0;2.5873,-3.5176,0;2.5847,-5.2526,0;9.1105,-5.2621,0;9.1131,-3.5271,0;-.8675,.4975,0;3.5925,-3.5191,0;3.5899,-5.2541,0;8.1053,-5.2606,0;8.1079,-3.5256,0;;-.8675,1.5027,0;4.0989,-4.3873,0;7.5989,-4.3924,0;.8675,.4975,0;.8675,1.5027,0;5.8518,-2.3898,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;5.8503,-3.3898,0;1.7328,-.0038,0;5.8489,-4.3898,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;6.7185,-1.8911,0;1.5885,-4.3837,0;10.1093,-4.396,0;2.3373,-3.0846,0;2.3335,-5.6849,0;9.3605,-5.6951,0;9.3643,-3.0948,0;-1.3001,.2469,0;3.8418,-3.0857,0;3.838,-5.6882,0;7.856,-5.694,0;7.8598,-3.0915,0;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;6.3503,-3.3906,0;5.3503,-3.3891,0;1.9834,.4289,0;5.8482,-4.8898,0;
Duplicates	CHEMBL100642_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100642_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100642_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100642_s0.sdf