CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112345_s0_p7 (13520)

Formula C₂₀H₂₇N₄O₃

MW 371.46

InChIKey ZVPBDPXZHYXGRS-FLSQNESWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 1.17

PSA 73.32

MR 106.844

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.62288

PM7_Total_Energy_ev -4443.92437

PM7_Electronic_Energy_ev -36648.44515

PM7_Dipole_Debye 7.70178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.026

PM7_LUMO_Energy_ev -3.738

PM7_COSMO_Area_square_ang 400

PM7_COSMO_Volue_cubic_ang 454.2

PM7_Electron_Affinity_ev 3.738

PM7_Ionization_Energy_ev 11.026

PM7_Energy_Gap_ev 7.288

PM7_Global_Hardness_ev 3.644

PM7_Global_Softness_ev 0.27442371020856204

PM7_Chemical_Potential_ev -7.382

PM7_Electronigativity_ev 7.382

PM7_Back_Donation_Energy_ev -0.911

PM7_Electrophilicity_ev 7.477212403951701

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

SMILES c1cc2c(c(c1)OC)OC(CO2)C[NH2+]CC3CCN(CC3)c4ncccn4

Canonical_SMILES COc1cccc2c1O[C@@H](C[NH2+]CC1CCN(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/p+1/fC20H27N4O3/h21H/q+1

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/p+1/t16-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:4.2403,10.6726,0;5.231,10.5005,0;3.5913,9.9043,0;;0,1.0051,0;.8674,-.4976,0;5.5663,9.5525,0;4.9183,8.7834,0;3.9331,8.964,0;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;6.8952,8.4329,0;4.3462,2.5028,0;6.2473,7.6638,0;3.6262,7.2594,0;4.9511,4.1449,0;5.6424,6.0216,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;5.2967,5.0833,0;6.5544,9.3812,0;5.2585,7.843,0;3.2876,8.2003,0;4.0694,11.1425,0;5.5536,10.8825,0;3.0991,9.9921,0;-.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;7.3291,8.6815,0;7.2156,8.049,0;4.8385,2.415,0;6.6795,7.4125,0;4.0967,7.4287,0;3.1557,7.09,0;3.7955,6.7889,0;4.4819,4.3177,0;5.4203,3.9721,0;6.1116,5.8488,0;5.1732,6.1945,0;4.8276,5.2561,0;5.7659,4.9104,0;

Duplicates CHEMBL112345_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112345_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112345_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112345_s0_p7.sdf

Formula	C₂₀H₂₇N₄O₃
MW	371.46
InChIKey	ZVPBDPXZHYXGRS-FLSQNESWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	1.17
PSA	73.32
MR	106.844
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.62288
PM7_Total_Energy_ev	-4443.92437
PM7_Electronic_Energy_ev	-36648.44515
PM7_Dipole_Debye	7.70178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.026
PM7_LUMO_Energy_ev	-3.738
PM7_COSMO_Area_square_ang	400
PM7_COSMO_Volue_cubic_ang	454.2
PM7_Electron_Affinity_ev	3.738
PM7_Ionization_Energy_ev	11.026
PM7_Energy_Gap_ev	7.288
PM7_Global_Hardness_ev	3.644
PM7_Global_Softness_ev	0.27442371020856204
PM7_Chemical_Potential_ev	-7.382
PM7_Electronigativity_ev	7.382
PM7_Back_Donation_Energy_ev	-0.911
PM7_Electrophilicity_ev	7.477212403951701
OPENEYE_Name	[(3~{S})-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(1-pyrimidin-2-yl-4-piperidyl)methyl]ammonium
SMILES	c1cc2c(c(c1)OC)OC(CO2)C[NH2+]CC3CCN(CC3)c4ncccn4
Canonical_SMILES	COc1cccc2c1O[C@@H](C[NH2+]CC1CCN(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/p+1/fC20H27N4O3/h21H/q+1
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/p+1/t16-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:4.2403,10.6726,0;5.231,10.5005,0;3.5913,9.9043,0;;0,1.0051,0;.8674,-.4976,0;5.5663,9.5525,0;4.9183,8.7834,0;3.9331,8.964,0;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;6.8952,8.4329,0;4.3462,2.5028,0;6.2473,7.6638,0;3.6262,7.2594,0;4.9511,4.1449,0;5.6424,6.0216,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;5.2967,5.0833,0;6.5544,9.3812,0;5.2585,7.843,0;3.2876,8.2003,0;4.0694,11.1425,0;5.5536,10.8825,0;3.0991,9.9921,0;-.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;7.3291,8.6815,0;7.2156,8.049,0;4.8385,2.415,0;6.6795,7.4125,0;4.0967,7.4287,0;3.1557,7.09,0;3.7955,6.7889,0;4.4819,4.3177,0;5.4203,3.9721,0;6.1116,5.8488,0;5.1732,6.1945,0;4.8276,5.2561,0;5.7659,4.9104,0;
Duplicates	CHEMBL112345_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112345_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112345_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112345_s0_p7.sdf