CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102578_m2_s0_p0 (2721)

Formula C₂₅H₃₁N₅O₂

MW 433.55

InChIKey CIOJDYINTCGHMC-ITQUXBLFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 3.9674

PSA 93.73

MR 137.588

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.25456

PM7_Total_Energy_ev -5010.62434

PM7_Electronic_Energy_ev -45627.0896

PM7_Dipole_Debye 6.178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev -0.357

PM7_COSMO_Area_square_ang 454.5

PM7_COSMO_Volue_cubic_ang 537.95

PM7_Electron_Affinity_ev 0.357

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 8.444

PM7_Global_Hardness_ev 4.222

PM7_Global_Softness_ev 0.23685457129322596

PM7_Chemical_Potential_ev -4.579

PM7_Electronigativity_ev 4.579

PM7_Back_Donation_Energy_ev -1.0555

PM7_Electrophilicity_ev 2.483093439128375

OPENEYE_Name 3-[2-oxo-3-[1-(2-phenylacetyl)-4-piperidyl]-1,3-diazepan-1-yl]benzamidine

SMILES c1ccc(cc1)CC(=O)N2CCC(CC2)N3C(=O)N(CCCC3)c4cccc(c4)C(=N)N

Canonical_SMILES O=C(N1CCC(CC1)N1CCCCN(C1=O)c1cccc(c1)C(=N)N)Cc1ccccc1

InChI 1/C25H31N5O2/c26-24(27)20-9-6-10-22(18-20)30-14-5-4-13-29(25(30)32)21-11-15-28(16-12-21)23(31)17-19-7-2-1-3-8-19/h1-3,6-10,18,21H,4-5,11-17H2,(H3,26,27)/f/h26H,27H2

InChI_3D 1S/C25H31N5O2/c26-24(27)20-9-6-10-22(18-20)30-14-5-4-13-29(25(30)32)21-11-15-28(16-12-21)23(31)17-19-7-2-1-3-8-19/h1-3,6-10,18,21H,4-5,11-17H2,(H3,26,27)

AuxInfo 1/1/N:1,2,3,17,16,4,6,7,5,8,18,19,21,20,22,23,25,9,11,10,24,12,15,14,13,26,30,29,28,27,32,31/E:(2,3)(7,8)(11,12)(15,16)(26,27)/F:m/E:(2,3)(7,8)(11,12)(15,16)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;s10;;;s16;;;s16;s17;s18;s19;s18s19;s11s15;w14;s12s13s20;s13s21s24;s15s22s23;s14;d13;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s30;s30;/rC:6.355,5.592,0;5.7185,4.8206,0;6.0106,6.5308,0;4.2667,1.0888,0;4.5627,.1336,0;4.7276,4.9899,0;5.0198,6.7001,0;3.2858,1.3084,0;2.9068,-.3847,0;3.8878,-.6043,0;4.3733,5.9305,0;2.6009,.5727,0;1.3964,1.7712,0;4.1879,-1.5582,0;2.4018,6.2672,0;;-.6316,.7845,0;.1294,4.8877,0;1.4644,3.7795,0;1,.0014,0;-.4166,1.7644,0;.7714,5.6611,0;2.1064,4.553,0;.4791,3.9508,0;3.3875,6.0988,0;5.1641,-1.7752,0;1.625,.7911,0;.4868,2.2008,0;1.7631,5.4977,0;3.5119,-2.2951,0;2.1744,2.3995,0;2.0548,7.2051,0;6.8478,5.5078,0;5.8927,4.3519,0;6.3305,6.9151,0;4.6058,1.4563,0;5.0507,.0244,0;4.4094,4.6042,0;4.8476,7.1695,0;3.1378,1.786,0;2.5694,-.7537,0;.1125,-.4872,0;-.4497,-.2185,0;-.941,.3918,0;-1.0836,.9982,0;-.3018,4.6345,0;-.1945,5.2686,0;1.8985,3.5314,0;1.295,3.3091,0;1.4511,-.2142,0;.8898,-.4863,0;-.9166,1.7614,0;-.5296,2.2515,0;.3365,5.9079,0;.938,6.1325,0;2.539,4.8036,0;2.4291,4.1711,0;-.0127,3.8608,0;3.3033,5.606,0;3.4717,6.5917,0;5.3142,-2.2521,0;3.0239,-2.1866,0;3.662,-2.772,0;

Duplicates CHEMBL102578_m2_s0_p0;CHEMBL1179846_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102578_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102578_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102578_m2_s0_p0.sdf

Formula	C₂₅H₃₁N₅O₂
MW	433.55
InChIKey	CIOJDYINTCGHMC-ITQUXBLFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	3.9674
PSA	93.73
MR	137.588
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.25456
PM7_Total_Energy_ev	-5010.62434
PM7_Electronic_Energy_ev	-45627.0896
PM7_Dipole_Debye	6.178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	-0.357
PM7_COSMO_Area_square_ang	454.5
PM7_COSMO_Volue_cubic_ang	537.95
PM7_Electron_Affinity_ev	0.357
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	8.444
PM7_Global_Hardness_ev	4.222
PM7_Global_Softness_ev	0.23685457129322596
PM7_Chemical_Potential_ev	-4.579
PM7_Electronigativity_ev	4.579
PM7_Back_Donation_Energy_ev	-1.0555
PM7_Electrophilicity_ev	2.483093439128375
OPENEYE_Name	3-[2-oxo-3-[1-(2-phenylacetyl)-4-piperidyl]-1,3-diazepan-1-yl]benzamidine
SMILES	c1ccc(cc1)CC(=O)N2CCC(CC2)N3C(=O)N(CCCC3)c4cccc(c4)C(=N)N
Canonical_SMILES	O=C(N1CCC(CC1)N1CCCCN(C1=O)c1cccc(c1)C(=N)N)Cc1ccccc1
InChI	1/C25H31N5O2/c26-24(27)20-9-6-10-22(18-20)30-14-5-4-13-29(25(30)32)21-11-15-28(16-12-21)23(31)17-19-7-2-1-3-8-19/h1-3,6-10,18,21H,4-5,11-17H2,(H3,26,27)/f/h26H,27H2
InChI_3D	1S/C25H31N5O2/c26-24(27)20-9-6-10-22(18-20)30-14-5-4-13-29(25(30)32)21-11-15-28(16-12-21)23(31)17-19-7-2-1-3-8-19/h1-3,6-10,18,21H,4-5,11-17H2,(H3,26,27)
AuxInfo	1/1/N:1,2,3,17,16,4,6,7,5,8,18,19,21,20,22,23,25,9,11,10,24,12,15,14,13,26,30,29,28,27,32,31/E:(2,3)(7,8)(11,12)(15,16)(26,27)/F:m/E:(2,3)(7,8)(11,12)(15,16)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;s10;;;s16;;;s16;s17;s18;s19;s18s19;s11s15;w14;s12s13s20;s13s21s24;s15s22s23;s14;d13;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s30;s30;/rC:6.355,5.592,0;5.7185,4.8206,0;6.0106,6.5308,0;4.2667,1.0888,0;4.5627,.1336,0;4.7276,4.9899,0;5.0198,6.7001,0;3.2858,1.3084,0;2.9068,-.3847,0;3.8878,-.6043,0;4.3733,5.9305,0;2.6009,.5727,0;1.3964,1.7712,0;4.1879,-1.5582,0;2.4018,6.2672,0;;-.6316,.7845,0;.1294,4.8877,0;1.4644,3.7795,0;1,.0014,0;-.4166,1.7644,0;.7714,5.6611,0;2.1064,4.553,0;.4791,3.9508,0;3.3875,6.0988,0;5.1641,-1.7752,0;1.625,.7911,0;.4868,2.2008,0;1.7631,5.4977,0;3.5119,-2.2951,0;2.1744,2.3995,0;2.0548,7.2051,0;6.8478,5.5078,0;5.8927,4.3519,0;6.3305,6.9151,0;4.6058,1.4563,0;5.0507,.0244,0;4.4094,4.6042,0;4.8476,7.1695,0;3.1378,1.786,0;2.5694,-.7537,0;.1125,-.4872,0;-.4497,-.2185,0;-.941,.3918,0;-1.0836,.9982,0;-.3018,4.6345,0;-.1945,5.2686,0;1.8985,3.5314,0;1.295,3.3091,0;1.4511,-.2142,0;.8898,-.4863,0;-.9166,1.7614,0;-.5296,2.2515,0;.3365,5.9079,0;.938,6.1325,0;2.539,4.8036,0;2.4291,4.1711,0;-.0127,3.8608,0;3.3033,5.606,0;3.4717,6.5917,0;5.3142,-2.2521,0;3.0239,-2.1866,0;3.662,-2.772,0;
Duplicates	CHEMBL102578_m2_s0_p0;CHEMBL1179846_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102578_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102578_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102578_m2_s0_p0.sdf