CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191363_m2_p7 (2533678)

Formula C₁₈H₂₃N₈O₂

MW 383.43

InChIKey UDECGERGHMZHPO-QKQWYVAQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.19

logP 1.7624

PSA 123.04

MR 115.283

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 204.18188

PM7_Total_Energy_ev -4592.70114

PM7_Electronic_Energy_ev -38072.4152

PM7_Dipole_Debye 21.79956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.495

PM7_LUMO_Energy_ev -3.914

PM7_COSMO_Area_square_ang 390.1

PM7_COSMO_Volue_cubic_ang 433.27

PM7_Electron_Affinity_ev 3.914

PM7_Ionization_Energy_ev 10.495

PM7_Energy_Gap_ev 6.581

PM7_Global_Hardness_ev 3.2905

PM7_Global_Softness_ev 0.303905181583346

PM7_Chemical_Potential_ev -7.2045

PM7_Electronigativity_ev 7.2045

PM7_Back_Donation_Energy_ev -0.822625

PM7_Electrophilicity_ev 7.887071911563592

OPENEYE_Name 5-(4-morpholino-6-piperazin-4-ium-1-yl-1,3,5-triazin-2-yl)-1,3-benzoxazol-2-amine

SMILES c1cc2c(cc1c3nc(nc(n3)N4CCOCC4)N5CC[NH2+]CC5)nc(o2)N

Canonical_SMILES Nc1oc2c(n1)cc(cc2)c1nc(nc(n1)N1CC[NH2+]CC1)N1CCOCC1

InChI 1/C18H22N8O2/c19-16-21-13-11-12(1-2-14(13)28-16)15-22-17(25-5-3-20-4-6-25)24-18(23-15)26-7-9-27-10-8-26/h1-2,11,20H,3-10H2,(H2,19,21)/p+1/fC18H23N8O2/h20H,19H2/q+1

InChI_3D 1S/C18H22N8O2/c19-16-21-13-11-12(1-2-14(13)28-16)15-22-17(25-5-3-20-4-6-25)24-18(23-15)26-7-9-27-10-8-26/h1-2,11,20H,3-10H2,(H2,19,21)/p+1

AuxInfo 1/1/N:1,2,11,12,13,14,15,16,17,18,3,4,5,6,7,10,8,9,26,23,19,20,21,22,24,25,28,27/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCNNNNN+NNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;;;;;s11;s12;;;s15;s16;s5d10;d7s8;s7d9;d8s9;s11s12;s8s13s14;s9s15s16;s10;s6s10;s17s18;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s23;s26;s26;s23;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;-.8653,-.5013,0;-2.6004,-.4986,0;-1.7351,-2.0025,0;3.2858,.5023,0;-5.2008,.0055,0;-4.3311,1.5066,0;-4.3311,-.4984,0;-3.4614,1.0027,0;-.8742,-3.5038,0;-2.6092,-3.4961,0;-.8787,-4.509,0;-2.6137,-4.5013,0;2.6938,-.3125,0;-1.7351,.0027,0;-.8609,-1.5064,0;-2.6048,-1.4986,0;-5.2051,1.0105,0;-3.4657,.0027,0;-1.7395,-3.0025,0;4.2858,.5024,0;2.6938,1.3169,0;-1.7485,-5.0129,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-5.3716,-.4644,0;-5.6934,.0912,0;-4.6504,1.8913,0;-4.0084,1.8885,0;-4.0096,-.8813,0;-4.6527,-.8812,0;-3.2893,1.4721,0;-2.9693,.9142,0;-.702,-3.0344,0;-.3821,-3.5924,0;-3.1021,-3.5803,0;-2.7772,-3.0252,0;-.3861,-4.4234,0;-.708,-4.979,0;-2.7886,-4.9697,0;-3.1055,-4.4113,0;-5.6974,.9234,0;4.5358,.9354,0;4.5358,.0694,0;-5.3745,1.4809,0;

Duplicates CHEMBL5191363_m2_p7;CHEMBL5222139_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191363_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191363_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191363_m2_p7.sdf

Formula	C₁₈H₂₃N₈O₂
MW	383.43
InChIKey	UDECGERGHMZHPO-QKQWYVAQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.19
logP	1.7624
PSA	123.04
MR	115.283
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	204.18188
PM7_Total_Energy_ev	-4592.70114
PM7_Electronic_Energy_ev	-38072.4152
PM7_Dipole_Debye	21.79956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.495
PM7_LUMO_Energy_ev	-3.914
PM7_COSMO_Area_square_ang	390.1
PM7_COSMO_Volue_cubic_ang	433.27
PM7_Electron_Affinity_ev	3.914
PM7_Ionization_Energy_ev	10.495
PM7_Energy_Gap_ev	6.581
PM7_Global_Hardness_ev	3.2905
PM7_Global_Softness_ev	0.303905181583346
PM7_Chemical_Potential_ev	-7.2045
PM7_Electronigativity_ev	7.2045
PM7_Back_Donation_Energy_ev	-0.822625
PM7_Electrophilicity_ev	7.887071911563592
OPENEYE_Name	5-(4-morpholino-6-piperazin-4-ium-1-yl-1,3,5-triazin-2-yl)-1,3-benzoxazol-2-amine
SMILES	c1cc2c(cc1c3nc(nc(n3)N4CCOCC4)N5CC[NH2+]CC5)nc(o2)N
Canonical_SMILES	Nc1oc2c(n1)cc(cc2)c1nc(nc(n1)N1CC[NH2+]CC1)N1CCOCC1
InChI	1/C18H22N8O2/c19-16-21-13-11-12(1-2-14(13)28-16)15-22-17(25-5-3-20-4-6-25)24-18(23-15)26-7-9-27-10-8-26/h1-2,11,20H,3-10H2,(H2,19,21)/p+1/fC18H23N8O2/h20H,19H2/q+1
InChI_3D	1S/C18H22N8O2/c19-16-21-13-11-12(1-2-14(13)28-16)15-22-17(25-5-3-20-4-6-25)24-18(23-15)26-7-9-27-10-8-26/h1-2,11,20H,3-10H2,(H2,19,21)/p+1
AuxInfo	1/1/N:1,2,11,12,13,14,15,16,17,18,3,4,5,6,7,10,8,9,26,23,19,20,21,22,24,25,28,27/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCNNNNN+NNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;;;;;;s11;s12;;;s15;s16;s5d10;d7s8;s7d9;d8s9;s11s12;s8s13s14;s9s15s16;s10;s6s10;s17s18;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s23;s26;s26;s23;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;-.8653,-.5013,0;-2.6004,-.4986,0;-1.7351,-2.0025,0;3.2858,.5023,0;-5.2008,.0055,0;-4.3311,1.5066,0;-4.3311,-.4984,0;-3.4614,1.0027,0;-.8742,-3.5038,0;-2.6092,-3.4961,0;-.8787,-4.509,0;-2.6137,-4.5013,0;2.6938,-.3125,0;-1.7351,.0027,0;-.8609,-1.5064,0;-2.6048,-1.4986,0;-5.2051,1.0105,0;-3.4657,.0027,0;-1.7395,-3.0025,0;4.2858,.5024,0;2.6938,1.3169,0;-1.7485,-5.0129,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;-5.3716,-.4644,0;-5.6934,.0912,0;-4.6504,1.8913,0;-4.0084,1.8885,0;-4.0096,-.8813,0;-4.6527,-.8812,0;-3.2893,1.4721,0;-2.9693,.9142,0;-.702,-3.0344,0;-.3821,-3.5924,0;-3.1021,-3.5803,0;-2.7772,-3.0252,0;-.3861,-4.4234,0;-.708,-4.979,0;-2.7886,-4.9697,0;-3.1055,-4.4113,0;-5.6974,.9234,0;4.5358,.9354,0;4.5358,.0694,0;-5.3745,1.4809,0;
Duplicates	CHEMBL5191363_m2_p7;CHEMBL5222139_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191363_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191363_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191363_m2_p7.sdf