CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100493_s0_p0 (512)

Formula C₂₇H₂₉N₅O

MW 439.56

InChIKey RJKFZZBPTCGMAY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

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 2.81

logP 3.74478

PSA 72.26

MR 135.858

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.34316

PM7_Total_Energy_ev -4932.07542

PM7_Electronic_Energy_ev -44994.13607

PM7_Dipole_Debye 4.74795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.324

PM7_LUMO_Energy_ev -0.614

PM7_COSMO_Area_square_ang 475.82

PM7_COSMO_Volue_cubic_ang 559.26

PM7_Electron_Affinity_ev 0.614

PM7_Ionization_Energy_ev 9.324

PM7_Energy_Gap_ev 8.71

PM7_Global_Hardness_ev 4.355

PM7_Global_Softness_ev 0.2296211251435132

PM7_Chemical_Potential_ev -4.969

PM7_Electronigativity_ev 4.969

PM7_Back_Donation_Energy_ev -1.08875

PM7_Electrophilicity_ev 2.834783122847302

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

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

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

InChI 1/C27H29N5O/c1-21-24(13-8-14-29-21)25(19-28)31-15-17-32(18-16-31)26(33)20-30-27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25,27,30H,15-18,20H2,1H3

InChI_3D 1S/C27H29N5O/c1-21-24(13-8-14-29-21)25(19-28)31-15-17-32(18-16-31)26(33)20-30-27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25,27,30H,15-18,20H2,1H3/t25-/m1/s1

AuxInfo 1/0/N:24,2,3,4,5,6,7,8,9,10,11,12,13,14,22,23,20,21,1,25,18,15,16,17,26,19,27,28,29,32,31,30,33/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)(17,18)(22,23)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;s20;s21;s18;s19;s1s17;s15s16;t1;d14s18;s19s20s21;s22s23s26;s25s27;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;s32;/rC: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;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;5.1999,-4.0139,0;6.0696,-1.5151,0;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 CHEMBL100493_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100493_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100493_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100493_s0_p0.sdf

Formula	C₂₇H₂₉N₅O
MW	439.56
InChIKey	RJKFZZBPTCGMAY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
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	2.81
logP	3.74478
PSA	72.26
MR	135.858
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.34316
PM7_Total_Energy_ev	-4932.07542
PM7_Electronic_Energy_ev	-44994.13607
PM7_Dipole_Debye	4.74795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.324
PM7_LUMO_Energy_ev	-0.614
PM7_COSMO_Area_square_ang	475.82
PM7_COSMO_Volue_cubic_ang	559.26
PM7_Electron_Affinity_ev	0.614
PM7_Ionization_Energy_ev	9.324
PM7_Energy_Gap_ev	8.71
PM7_Global_Hardness_ev	4.355
PM7_Global_Softness_ev	0.2296211251435132
PM7_Chemical_Potential_ev	-4.969
PM7_Electronigativity_ev	4.969
PM7_Back_Donation_Energy_ev	-1.08875
PM7_Electrophilicity_ev	2.834783122847302
OPENEYE_Name	(2~{S})-2-[4-[2-(benzhydrylamino)acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridyl)acetonitrile
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CNC(c3ccccc3)c4ccccc4
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)CNC(c1ccccc1)c1ccccc1
InChI	1/C27H29N5O/c1-21-24(13-8-14-29-21)25(19-28)31-15-17-32(18-16-31)26(33)20-30-27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25,27,30H,15-18,20H2,1H3
InChI_3D	1S/C27H29N5O/c1-21-24(13-8-14-29-21)25(19-28)31-15-17-32(18-16-31)26(33)20-30-27(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,25,27,30H,15-18,20H2,1H3/t25-/m1/s1
AuxInfo	1/0/N:24,2,3,4,5,6,7,8,9,10,11,12,13,14,22,23,20,21,1,25,18,15,16,17,26,19,27,28,29,32,31,30,33/E:(2,3)(4,5,6,7)(9,10,11,12)(15,16)(17,18)(22,23)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;s20;s21;s18;s19;s1s17;s15s16;t1;d14s18;s19s20s21;s22s23s26;s25s27;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;s32;/rC: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;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;5.1999,-4.0139,0;6.0696,-1.5151,0;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	CHEMBL100493_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100493_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100493_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100493_s0_p0.sdf