CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112245_p7 (13410)

Formula C₂₁H₂₅N₈O

MW 405.48

InChIKey LQDTVJCKGXASAK-PCXUDUJMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.03

logP 3.6916

PSA 101.12

MR 119.748

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 254.79937

PM7_Total_Energy_ev -4692.59515

PM7_Electronic_Energy_ev -42196.95155

PM7_Dipole_Debye 10.15222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.87

PM7_LUMO_Energy_ev -3.884

PM7_COSMO_Area_square_ang 396.18

PM7_COSMO_Volue_cubic_ang 487.64

PM7_Electron_Affinity_ev 3.884

PM7_Ionization_Energy_ev 10.87

PM7_Energy_Gap_ev 6.986

PM7_Global_Hardness_ev 3.493

PM7_Global_Softness_ev 0.286286859433152

PM7_Chemical_Potential_ev -7.377

PM7_Electronigativity_ev 7.377

PM7_Back_Donation_Energy_ev -0.87325

PM7_Electrophilicity_ev 7.7898839106785

OPENEYE_Name ~{N}3-[(~{E})-2-morpholin-4-ium-4-ylethylazo]-~{N}1-[4-(3-pyridyl)pyrimidin-2-yl]benzene-1,3-diamine

SMILES c1cc(cc(c1)NN=NCC[NH+]2CCOCC2)Nc3nccc(n3)c4cccnc4

Canonical_SMILES O1CC[NH+](CC1)CC/N=N/Nc1cccc(c1)Nc1nccc(n1)c1cccnc1

InChI 1/C21H24N8O/c1-4-18(25-21-23-8-6-20(26-21)17-3-2-7-22-16-17)15-19(5-1)27-28-24-9-10-29-11-13-30-14-12-29/h1-8,15-16H,9-14H2,(H,24,27)(H,23,25,26)/p+1/fC21H25N8O/h25,27,29H/q+1

InChI_3D 1S/C21H24N8O/c1-4-18(25-21-23-8-6-20(26-21)17-3-2-7-22-16-17)15-19(5-1)27-28-24-9-10-29-11-13-30-14-12-29/h1-8,15-16H,9-14H2,(H,24,27)(H,23,25,26)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,20,21,16,17,18,19,7,10,11,12,13,14,15,22,23,25,28,24,29,26,27,30/E:(11,12)(13,14)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;d6;;s3d10;s4d7;d5s7;s6s11;;;;s16;s17;;s20;d8s10;s9d15;d14s15;s20;w25;s16s17s21;s12s15;s13s26;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s28;s29;s27;/rC:-.0092,-2.9937,0;-.8675,.4975,0;;.8612,-2.5013,0;-.015,-3.9989,0;2.5982,.4974,0;1.7199,-4.009,0;-.8675,1.5027,0;3.4679,-.0064,0;.8675,1.5027,0;.8675,.4975,0;1.7258,-3.0038,0;.8495,-4.5116,0;1.7328,-.0038,0;2.5983,-1.5076,0;5.5731,-9.6826,0;5.2834,-7.972,0;6.5642,-9.5148,0;6.2745,-7.8041,0;2.5642,-7.5216,0;3.4273,-8.0266,0;0,2.0104,0;3.4722,-1.0114,0;1.7286,-1.0037,0;1.7011,-7.0166,0;1.7068,-6.0166,0;4.9377,-8.9104,0;2.594,-2.5075,0;.8437,-5.5116,0;6.9199,-8.5747,0;-.4404,-2.7406,0;-1.3001,.2469,0;0,-.5,0;.8641,-2.0013,0;-.4502,-4.2451,0;2.5982,.9974,0;2.1522,-4.2602,0;-1.3012,1.7514,0;3.9005,.2442,0;1.3012,1.7514,0;5.1379,-9.9288,0;5.7405,-10.1538,0;5.2863,-7.472,0;4.7914,-7.8828,0;6.5598,-10.0147,0;7.0556,-9.6068,0;6.7082,-7.5554,0;6.1057,-7.3335,0;2.8167,-7.0901,0;2.3117,-7.9532,0;3.1748,-8.4582,0;3.6798,-7.5951,0;3.0259,-2.7594,0;.4093,-5.7591,0;4.6134,-9.2909,0;

Duplicates CHEMBL112245_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112245_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112245_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112245_p7.sdf

Formula	C₂₁H₂₅N₈O
MW	405.48
InChIKey	LQDTVJCKGXASAK-PCXUDUJMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.03
logP	3.6916
PSA	101.12
MR	119.748
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	254.79937
PM7_Total_Energy_ev	-4692.59515
PM7_Electronic_Energy_ev	-42196.95155
PM7_Dipole_Debye	10.15222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.87
PM7_LUMO_Energy_ev	-3.884
PM7_COSMO_Area_square_ang	396.18
PM7_COSMO_Volue_cubic_ang	487.64
PM7_Electron_Affinity_ev	3.884
PM7_Ionization_Energy_ev	10.87
PM7_Energy_Gap_ev	6.986
PM7_Global_Hardness_ev	3.493
PM7_Global_Softness_ev	0.286286859433152
PM7_Chemical_Potential_ev	-7.377
PM7_Electronigativity_ev	7.377
PM7_Back_Donation_Energy_ev	-0.87325
PM7_Electrophilicity_ev	7.7898839106785
OPENEYE_Name	~{N}3-[(~{E})-2-morpholin-4-ium-4-ylethylazo]-~{N}1-[4-(3-pyridyl)pyrimidin-2-yl]benzene-1,3-diamine
SMILES	c1cc(cc(c1)NN=NCC[NH+]2CCOCC2)Nc3nccc(n3)c4cccnc4
Canonical_SMILES	O1CC[NH+](CC1)CC/N=N/Nc1cccc(c1)Nc1nccc(n1)c1cccnc1
InChI	1/C21H24N8O/c1-4-18(25-21-23-8-6-20(26-21)17-3-2-7-22-16-17)15-19(5-1)27-28-24-9-10-29-11-13-30-14-12-29/h1-8,15-16H,9-14H2,(H,24,27)(H,23,25,26)/p+1/fC21H25N8O/h25,27,29H/q+1
InChI_3D	1S/C21H24N8O/c1-4-18(25-21-23-8-6-20(26-21)17-3-2-7-22-16-17)15-19(5-1)27-28-24-9-10-29-11-13-30-14-12-29/h1-8,15-16H,9-14H2,(H,24,27)(H,23,25,26)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,20,21,16,17,18,19,7,10,11,12,13,14,15,22,23,25,28,24,29,26,27,30/E:(11,12)(13,14)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;d6;;s3d10;s4d7;d5s7;s6s11;;;;s16;s17;;s20;d8s10;s9d15;d14s15;s20;w25;s16s17s21;s12s15;s13s26;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s28;s29;s27;/rC:-.0092,-2.9937,0;-.8675,.4975,0;;.8612,-2.5013,0;-.015,-3.9989,0;2.5982,.4974,0;1.7199,-4.009,0;-.8675,1.5027,0;3.4679,-.0064,0;.8675,1.5027,0;.8675,.4975,0;1.7258,-3.0038,0;.8495,-4.5116,0;1.7328,-.0038,0;2.5983,-1.5076,0;5.5731,-9.6826,0;5.2834,-7.972,0;6.5642,-9.5148,0;6.2745,-7.8041,0;2.5642,-7.5216,0;3.4273,-8.0266,0;0,2.0104,0;3.4722,-1.0114,0;1.7286,-1.0037,0;1.7011,-7.0166,0;1.7068,-6.0166,0;4.9377,-8.9104,0;2.594,-2.5075,0;.8437,-5.5116,0;6.9199,-8.5747,0;-.4404,-2.7406,0;-1.3001,.2469,0;0,-.5,0;.8641,-2.0013,0;-.4502,-4.2451,0;2.5982,.9974,0;2.1522,-4.2602,0;-1.3012,1.7514,0;3.9005,.2442,0;1.3012,1.7514,0;5.1379,-9.9288,0;5.7405,-10.1538,0;5.2863,-7.472,0;4.7914,-7.8828,0;6.5598,-10.0147,0;7.0556,-9.6068,0;6.7082,-7.5554,0;6.1057,-7.3335,0;2.8167,-7.0901,0;2.3117,-7.9532,0;3.1748,-8.4582,0;3.6798,-7.5951,0;3.0259,-2.7594,0;.4093,-5.7591,0;4.6134,-9.2909,0;
Duplicates	CHEMBL112245_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112245_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112245_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112245_p7.sdf