CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112345_s0_p0 (13519)

Formula C₂₀H₂₆N₄O₃

MW 370.45

InChIKey ZVPBDPXZHYXGRS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.5871

PSA 68.74

MR 105.587

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.67823

PM7_Total_Energy_ev -4436.64319

PM7_Electronic_Energy_ev -35958.25719

PM7_Dipole_Debye 4.30428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.596

PM7_LUMO_Energy_ev -0.156

PM7_COSMO_Area_square_ang 391.84

PM7_COSMO_Volue_cubic_ang 451.24

PM7_Electron_Affinity_ev 0.156

PM7_Ionization_Energy_ev 8.596

PM7_Energy_Gap_ev 8.44

PM7_Global_Hardness_ev 4.22

PM7_Global_Softness_ev 0.23696682464454977

PM7_Chemical_Potential_ev -4.376

PM7_Electronigativity_ev 4.376

PM7_Back_Donation_Energy_ev -1.055

PM7_Electrophilicity_ev 2.2688834123222748

OPENEYE_Name ~{N}-[[(3~{S})-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-pyrimidin-2-yl-4-piperidyl)methanamine

SMILES c1cc2c(c(c1)OC)OC(CO2)CNCC3CCN(CC3)c4ncccn4

Canonical_SMILES COc1cccc2c1O[C@@H](CNCC1CCN(CC1)c1ncccn1)CO2

InChI 1/C20H26N4O3/c1-25-17-4-2-5-18-19(17)27-16(14-26-18)13-21-12-15-6-10-24(11-7-15)20-22-8-3-9-23-20/h2-5,8-9,15-16,21H,6-7,10-14H2,1H3

InChI_3D 1S/C20H26N4O3/c1-25-17-4-2-5-18-19(17)27-16(14-26-18)13-21-12-15-6-10-24(11-7-15)20-22-8-3-9-23-20/h2-5,8-9,15-16,21H,6-7,10-14H2,1H3/t16-/m0/s1

AuxInfo 1/0/N:18,1,4,3,2,11,12,5,6,13,14,19,20,15,16,17,9,7,8,10,24,21,22,23,27,25,26/E:(6,7)(8,9)(10,11)(22,23)/rA:53cCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d7;d3s8;;;;s11;s12;;s11s12;s15;;s16;s17;s5d10;d6s10;s10s13s14;s19s20;s7s15;s8s17;s9s18;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s24;/rC:2.6837,10.7113,0;3.5553,10.2099,0;1.8106,10.2122,0;;0,1.0051,0;.8674,-.4976,0;3.5452,9.2044,0;2.6728,8.7041,0;1.8092,9.2116,0;1.7348,1.0051,0;4.3462,1.5027,0;3.4831,3.0078,0;3.4743,1.0026,0;2.6111,2.5077,0;4.4096,7.697,0;4.3462,2.5028,0;3.5372,7.1967,0;.0772,9.2195,0;4.9511,4.1449,0;4.6569,5.8518,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;5.2967,5.0833,0;4.4146,8.7047,0;2.6699,7.7041,0;.9409,8.7156,0;2.6843,11.2113,0;3.9893,10.4581,0;1.3783,10.4634,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;4.8387,1.5891,0;4.5163,1.0326,0;3.1632,3.392,0;3.8063,3.3893,0;3.7953,.6193,0;3.1533,.6193,0;2.1181,2.4242,0;2.4424,2.9784,0;4.9024,7.7817,0;4.579,7.2265,0;4.8385,2.415,0;3.214,6.8152,0;.3291,9.6514,0;-.1748,8.7876,0;-.3547,9.4714,0;4.4819,4.3177,0;5.4203,3.9721,0;5.0412,6.1717,0;4.2727,5.5319,0;5.7895,5.1682,0;

Duplicates CHEMBL112345_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112345_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112345_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112345_s0_p0.sdf

Formula	C₂₀H₂₆N₄O₃
MW	370.45
InChIKey	ZVPBDPXZHYXGRS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.5871
PSA	68.74
MR	105.587
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.67823
PM7_Total_Energy_ev	-4436.64319
PM7_Electronic_Energy_ev	-35958.25719
PM7_Dipole_Debye	4.30428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.596
PM7_LUMO_Energy_ev	-0.156
PM7_COSMO_Area_square_ang	391.84
PM7_COSMO_Volue_cubic_ang	451.24
PM7_Electron_Affinity_ev	0.156
PM7_Ionization_Energy_ev	8.596
PM7_Energy_Gap_ev	8.44
PM7_Global_Hardness_ev	4.22
PM7_Global_Softness_ev	0.23696682464454977
PM7_Chemical_Potential_ev	-4.376
PM7_Electronigativity_ev	4.376
PM7_Back_Donation_Energy_ev	-1.055
PM7_Electrophilicity_ev	2.2688834123222748
OPENEYE_Name	~{N}-[[(3~{S})-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-pyrimidin-2-yl-4-piperidyl)methanamine
SMILES	c1cc2c(c(c1)OC)OC(CO2)CNCC3CCN(CC3)c4ncccn4
Canonical_SMILES	COc1cccc2c1O[C@@H](CNCC1CCN(CC1)c1ncccn1)CO2
InChI	1/C20H26N4O3/c1-25-17-4-2-5-18-19(17)27-16(14-26-18)13-21-12-15-6-10-24(11-7-15)20-22-8-3-9-23-20/h2-5,8-9,15-16,21H,6-7,10-14H2,1H3
InChI_3D	1S/C20H26N4O3/c1-25-17-4-2-5-18-19(17)27-16(14-26-18)13-21-12-15-6-10-24(11-7-15)20-22-8-3-9-23-20/h2-5,8-9,15-16,21H,6-7,10-14H2,1H3/t16-/m0/s1
AuxInfo	1/0/N:18,1,4,3,2,11,12,5,6,13,14,19,20,15,16,17,9,7,8,10,24,21,22,23,27,25,26/E:(6,7)(8,9)(10,11)(22,23)/rA:53cCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d7;d3s8;;;;s11;s12;;s11s12;s15;;s16;s17;s5d10;d6s10;s10s13s14;s19s20;s7s15;s8s17;s9s18;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s24;/rC:2.6837,10.7113,0;3.5553,10.2099,0;1.8106,10.2122,0;;0,1.0051,0;.8674,-.4976,0;3.5452,9.2044,0;2.6728,8.7041,0;1.8092,9.2116,0;1.7348,1.0051,0;4.3462,1.5027,0;3.4831,3.0078,0;3.4743,1.0026,0;2.6111,2.5077,0;4.4096,7.697,0;4.3462,2.5028,0;3.5372,7.1967,0;.0772,9.2195,0;4.9511,4.1449,0;4.6569,5.8518,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;5.2967,5.0833,0;4.4146,8.7047,0;2.6699,7.7041,0;.9409,8.7156,0;2.6843,11.2113,0;3.9893,10.4581,0;1.3783,10.4634,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;4.8387,1.5891,0;4.5163,1.0326,0;3.1632,3.392,0;3.8063,3.3893,0;3.7953,.6193,0;3.1533,.6193,0;2.1181,2.4242,0;2.4424,2.9784,0;4.9024,7.7817,0;4.579,7.2265,0;4.8385,2.415,0;3.214,6.8152,0;.3291,9.6514,0;-.1748,8.7876,0;-.3547,9.4714,0;4.4819,4.3177,0;5.4203,3.9721,0;5.0412,6.1717,0;4.2727,5.5319,0;5.7895,5.1682,0;
Duplicates	CHEMBL112345_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112345_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112345_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112345_s0_p0.sdf