CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103801_s0_p0 (3912)

Formula C₂₇H₂₉N₅O

MW 439.56

InChIKey HDVFVJWHMDUXDW-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 9

Unbranched_Chain 3

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 3

logP 3.82648

PSA 72.26

MR 135.699

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.42497

PM7_Total_Energy_ev -4931.99887

PM7_Electronic_Energy_ev -43698.58257

PM7_Dipole_Debye 2.54057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.338

PM7_LUMO_Energy_ev -0.691

PM7_COSMO_Area_square_ang 482.13

PM7_COSMO_Volue_cubic_ang 558.7

PM7_Electron_Affinity_ev 0.691

PM7_Ionization_Energy_ev 9.338

PM7_Energy_Gap_ev 8.647

PM7_Global_Hardness_ev 4.3235

PM7_Global_Softness_ev 0.23129409043598936

PM7_Chemical_Potential_ev -5.0145

PM7_Electronigativity_ev 5.0145

PM7_Back_Donation_Energy_ev -1.080875

PM7_Electrophilicity_ev 2.9079692667977333

OPENEYE_Name (2~{R})-2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(3-pyridyl)acetonitrile

SMILES C(#N)C(c1cccnc1)N2CCN(CC2)C(=O)CCNC(c3ccccc3)c4ccccc4

Canonical_SMILES N#C[C@@H](c1cccnc1)N1CCN(CC1)C(=O)CCNC(c1ccccc1)c1ccccc1

InChI 1/C27H29N5O/c28-20-25(24-12-7-14-29-21-24)31-16-18-32(19-17-31)26(33)13-15-30-27(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-12,14,21,25,27,30H,13,15-19H2

InChI_3D 1S/C27H29N5O/c28-20-25(24-12-7-14-29-21-24)31-16-18-32(19-17-31)26(33)13-15-30-27(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-12,14,21,25,27,30H,13,15-19H2/t25-/m0/s1

AuxInfo 1/0/N:2,3,4,5,6,7,8,9,10,11,12,13,24,14,25,22,23,20,21,1,15,16,17,18,26,19,27,28,29,32,31,30,33/E:(1,2)(3,4,5,6)(8,9,10,11)(16,17)(18,19)(22,23)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;;d9s10;d11s12;s13d15;;;;s20;s21;s19;s24;s1s18;s16s17;t1;d14s15;s19s20s21;s22s23s26;s25s27;d19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s32;/rC:1.2315,-.8691,0;9.3176,-7.4001,0;4.1789,-8.769,0;8.4523,-7.9013,0;9.322,-6.4,0;3.6776,-7.9037,0;5.1789,-8.7734,0;-.8675,.4975,0;7.5825,-7.3975,0;8.4522,-5.8962,0;4.1814,-7.0339,0;5.6827,-7.9036,0;;-.8675,1.5027,0;.8675,1.5027,0;7.578,-6.3923,0;5.1866,-7.0294,0;.8675,.4975,0;5.2028,-2.0139,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;5.2014,-3.0139,0;5.1999,-4.0139,0;1.7328,-.0038,0;6.0638,-5.5151,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;5.1985,-5.0139,0;6.0696,-1.5151,0;9.7503,-7.6507,0;3.9282,-9.2017,0;8.4523,-8.4013,0;9.7557,-6.1513,0;3.1776,-7.9037,0;5.4276,-9.2071,0;-1.3001,.2469,0;7.1499,-7.6481,0;8.4544,-5.3962,0;3.9308,-6.6013,0;6.1827,-7.9058,0;0,-.5,0;-1.3012,1.7514,0;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;5.7014,-3.0146,0;4.7014,-3.0132,0;5.6999,-4.0146,0;4.6999,-4.0132,0;1.9834,.4289,0;6.3144,-5.0825,0;4.7651,-5.2633,0;

Duplicates CHEMBL103801_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103801_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103801_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103801_s0_p0.sdf

Formula	C₂₇H₂₉N₅O
MW	439.56
InChIKey	HDVFVJWHMDUXDW-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	9
Unbranched_Chain	3
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	3
logP	3.82648
PSA	72.26
MR	135.699
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.42497
PM7_Total_Energy_ev	-4931.99887
PM7_Electronic_Energy_ev	-43698.58257
PM7_Dipole_Debye	2.54057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.338
PM7_LUMO_Energy_ev	-0.691
PM7_COSMO_Area_square_ang	482.13
PM7_COSMO_Volue_cubic_ang	558.7
PM7_Electron_Affinity_ev	0.691
PM7_Ionization_Energy_ev	9.338
PM7_Energy_Gap_ev	8.647
PM7_Global_Hardness_ev	4.3235
PM7_Global_Softness_ev	0.23129409043598936
PM7_Chemical_Potential_ev	-5.0145
PM7_Electronigativity_ev	5.0145
PM7_Back_Donation_Energy_ev	-1.080875
PM7_Electrophilicity_ev	2.9079692667977333
OPENEYE_Name	(2~{R})-2-[4-[3-(benzhydrylamino)propanoyl]piperazin-1-yl]-2-(3-pyridyl)acetonitrile
SMILES	C(#N)C(c1cccnc1)N2CCN(CC2)C(=O)CCNC(c3ccccc3)c4ccccc4
Canonical_SMILES	N#C[C@@H](c1cccnc1)N1CCN(CC1)C(=O)CCNC(c1ccccc1)c1ccccc1
InChI	1/C27H29N5O/c28-20-25(24-12-7-14-29-21-24)31-16-18-32(19-17-31)26(33)13-15-30-27(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-12,14,21,25,27,30H,13,15-19H2
InChI_3D	1S/C27H29N5O/c28-20-25(24-12-7-14-29-21-24)31-16-18-32(19-17-31)26(33)13-15-30-27(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-12,14,21,25,27,30H,13,15-19H2/t25-/m0/s1
AuxInfo	1/0/N:2,3,4,5,6,7,8,9,10,11,12,13,24,14,25,22,23,20,21,1,15,16,17,18,26,19,27,28,29,32,31,30,33/E:(1,2)(3,4,5,6)(8,9,10,11)(16,17)(18,19)(22,23)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;;d9s10;d11s12;s13d15;;;;s20;s21;s19;s24;s1s18;s16s17;t1;d14s15;s19s20s21;s22s23s26;s25s27;d19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s32;/rC:1.2315,-.8691,0;9.3176,-7.4001,0;4.1789,-8.769,0;8.4523,-7.9013,0;9.322,-6.4,0;3.6776,-7.9037,0;5.1789,-8.7734,0;-.8675,.4975,0;7.5825,-7.3975,0;8.4522,-5.8962,0;4.1814,-7.0339,0;5.6827,-7.9036,0;;-.8675,1.5027,0;.8675,1.5027,0;7.578,-6.3923,0;5.1866,-7.0294,0;.8675,.4975,0;5.2028,-2.0139,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;5.2014,-3.0139,0;5.1999,-4.0139,0;1.7328,-.0038,0;6.0638,-5.5151,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;5.1985,-5.0139,0;6.0696,-1.5151,0;9.7503,-7.6507,0;3.9282,-9.2017,0;8.4523,-8.4013,0;9.7557,-6.1513,0;3.1776,-7.9037,0;5.4276,-9.2071,0;-1.3001,.2469,0;7.1499,-7.6481,0;8.4544,-5.3962,0;3.9308,-6.6013,0;6.1827,-7.9058,0;0,-.5,0;-1.3012,1.7514,0;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;5.7014,-3.0146,0;4.7014,-3.0132,0;5.6999,-4.0146,0;4.6999,-4.0132,0;1.9834,.4289,0;6.3144,-5.0825,0;4.7651,-5.2633,0;
Duplicates	CHEMBL103801_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103801_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103801_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103801_s0_p0.sdf