CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100597_s0_p7 (626)

Formula C₂₈H₃₂N₅O

MW 454.59

InChIKey YKSPIJQUDAXYIS-RPJKAGIVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 2.71778

PSA 76.84

MR 141.922

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 223.21626

PM7_Total_Energy_ev -5089.39611

PM7_Electronic_Energy_ev -46712.79849

PM7_Dipole_Debye 18.47487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.529

PM7_LUMO_Energy_ev -3.841

PM7_COSMO_Area_square_ang 494.67

PM7_COSMO_Volue_cubic_ang 579.44

PM7_Electron_Affinity_ev 3.841

PM7_Ionization_Energy_ev 11.529

PM7_Energy_Gap_ev 7.688

PM7_Global_Hardness_ev 3.844

PM7_Global_Softness_ev 0.2601456815816857

PM7_Chemical_Potential_ev -7.685

PM7_Electronigativity_ev 7.685

PM7_Back_Donation_Energy_ev -0.961

PM7_Electrophilicity_ev 7.6820011706555675

OPENEYE_Name benzhydryl-[3-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-3-oxo-propyl]ammonium

SMILES C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC[NH2+]C(c3ccccc3)c4ccccc4

Canonical_SMILES N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)CC[NH2+]C(c1ccccc1)c1ccccc1

InChI 1/C28H31N5O/c1-22-25(13-8-15-30-22)26(21-29)32-17-19-33(20-18-32)27(34)14-16-31-28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-13,15,26,28,31H,14,16-20H2,1H3/p+1/fC28H32N5O/h31H/q+1

InChI_3D 1S/C28H31N5O/c1-22-25(13-8-15-30-22)26(21-29)32-17-19-33(20-18-32)27(34)14-16-31-28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-13,15,26,28,31H,14,16-20H2,1H3/p+1/t26-/m1/s1

AuxInfo 1/1/N:24,2,3,4,5,6,7,8,9,10,11,12,13,25,14,26,22,23,20,21,1,18,15,16,17,27,19,28,29,30,33,32,31,34/E:(2,3)(4,5,6,7)(9,10,11,12)(17,18)(19,20)(23,24)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;s20;s21;s18;s19;s25;s1s17;s15s16;t1;d14s18;s19s20s21;s22s23s27;s26s28;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;s26;s27;s28;s33;s33;/rC:1.2315,-.8691,0;1.4366,-6.0084,0;8.9574,-6.0193,0;1.9354,-5.1417,0;1.9329,-6.8767,0;8.4587,-6.8861,0;8.4612,-5.1511,0;-.8675,.4975,0;2.9406,-5.1431,0;2.9381,-6.8781,0;7.4535,-6.8847,0;7.456,-5.1497,0;;-.8675,1.5027,0;3.447,-6.0113,0;6.947,-6.0164,0;.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;5.1999,-4.0139,0;1.7328,-.0038,0;5.197,-6.0139,0;.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;.9366,-6.0077,0;9.4574,-6.0201,0;1.6854,-4.7086,0;1.6816,-7.3089,0;8.7087,-7.3191,0;8.7124,-4.7188,0;-1.3001,.2469,0;3.1899,-4.7097,0;3.1862,-7.3122,0;7.2041,-7.318,0;7.2079,-4.7156,0;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;5.6999,-4.0146,0;4.6999,-4.0132,0;1.9834,.4289,0;5.1963,-6.5139,0;5.6985,-5.0146,0;4.6985,-5.0132,0;

Duplicates CHEMBL100597_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100597_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100597_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100597_s0_p7.sdf

Formula	C₂₈H₃₂N₅O
MW	454.59
InChIKey	YKSPIJQUDAXYIS-RPJKAGIVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	2.71778
PSA	76.84
MR	141.922
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	223.21626
PM7_Total_Energy_ev	-5089.39611
PM7_Electronic_Energy_ev	-46712.79849
PM7_Dipole_Debye	18.47487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.529
PM7_LUMO_Energy_ev	-3.841
PM7_COSMO_Area_square_ang	494.67
PM7_COSMO_Volue_cubic_ang	579.44
PM7_Electron_Affinity_ev	3.841
PM7_Ionization_Energy_ev	11.529
PM7_Energy_Gap_ev	7.688
PM7_Global_Hardness_ev	3.844
PM7_Global_Softness_ev	0.2601456815816857
PM7_Chemical_Potential_ev	-7.685
PM7_Electronigativity_ev	7.685
PM7_Back_Donation_Energy_ev	-0.961
PM7_Electrophilicity_ev	7.6820011706555675
OPENEYE_Name	benzhydryl-[3-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-3-oxo-propyl]ammonium
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC[NH2+]C(c3ccccc3)c4ccccc4
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)CC[NH2+]C(c1ccccc1)c1ccccc1
InChI	1/C28H31N5O/c1-22-25(13-8-15-30-22)26(21-29)32-17-19-33(20-18-32)27(34)14-16-31-28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-13,15,26,28,31H,14,16-20H2,1H3/p+1/fC28H32N5O/h31H/q+1
InChI_3D	1S/C28H31N5O/c1-22-25(13-8-15-30-22)26(21-29)32-17-19-33(20-18-32)27(34)14-16-31-28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-13,15,26,28,31H,14,16-20H2,1H3/p+1/t26-/m1/s1
AuxInfo	1/1/N:24,2,3,4,5,6,7,8,9,10,11,12,13,25,14,26,22,23,20,21,1,18,15,16,17,27,19,28,29,30,33,32,31,34/E:(2,3)(4,5,6,7)(9,10,11,12)(17,18)(19,20)(23,24)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;s20;s21;s18;s19;s25;s1s17;s15s16;t1;d14s18;s19s20s21;s22s23s27;s26s28;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;s26;s27;s28;s33;s33;/rC:1.2315,-.8691,0;1.4366,-6.0084,0;8.9574,-6.0193,0;1.9354,-5.1417,0;1.9329,-6.8767,0;8.4587,-6.8861,0;8.4612,-5.1511,0;-.8675,.4975,0;2.9406,-5.1431,0;2.9381,-6.8781,0;7.4535,-6.8847,0;7.456,-5.1497,0;;-.8675,1.5027,0;3.447,-6.0113,0;6.947,-6.0164,0;.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;5.1999,-4.0139,0;1.7328,-.0038,0;5.197,-6.0139,0;.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;.9366,-6.0077,0;9.4574,-6.0201,0;1.6854,-4.7086,0;1.6816,-7.3089,0;8.7087,-7.3191,0;8.7124,-4.7188,0;-1.3001,.2469,0;3.1899,-4.7097,0;3.1862,-7.3122,0;7.2041,-7.318,0;7.2079,-4.7156,0;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;5.6999,-4.0146,0;4.6999,-4.0132,0;1.9834,.4289,0;5.1963,-6.5139,0;5.6985,-5.0146,0;4.6985,-5.0132,0;
Duplicates	CHEMBL100597_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100597_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100597_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100597_s0_p7.sdf