CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112077_p0_t0 (13204)

Formula C₁₉H₂₂N₄O₃

MW 354.41

InChIKey GALXXVMXKQXFBC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 2.9304

PSA 82.17

MR 101.307

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.421

PM7_Total_Energy_ev -4257.9985

PM7_Electronic_Energy_ev -34235.62834

PM7_Dipole_Debye 3.85642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.902

PM7_LUMO_Energy_ev -1.143

PM7_COSMO_Area_square_ang 373.69

PM7_COSMO_Volue_cubic_ang 427.47

PM7_Electron_Affinity_ev 1.143

PM7_Ionization_Energy_ev 8.902

PM7_Energy_Gap_ev 7.759

PM7_Global_Hardness_ev 3.8795

PM7_Global_Softness_ev 0.2577651759247326

PM7_Chemical_Potential_ev -5.0225

PM7_Electronigativity_ev 5.0225

PM7_Back_Donation_Energy_ev -0.969875

PM7_Electrophilicity_ev 3.2511285281608453

OPENEYE_Name (5~{Z})-3-[3-(dimethylamino)propyl-methyl-amino]-7-hydroxy-5-phenylimino-2,1-benzoxazol-4-one

SMILES c1ccc(cc1)N=C2C=C(c3c(c(on3)N(C)CCCN(C)C)C2=O)O

Canonical_SMILES CN(CCCN(c1onc2c1C(=O)/C(=Nc1ccccc1)/C=C2O)C)C

InChI 1/C19H22N4O3/c1-22(2)10-7-11-23(3)19-16-17(21-26-19)15(24)12-14(18(16)25)20-13-8-5-4-6-9-13/h4-6,8-9,12,24H,7,10-11H2,1-3H3

InChI_3D 1S/C19H22N4O3/c1-22(2)10-7-11-23(3)19-16-17(21-26-19)15(24)12-14(18(16)25)20-13-8-5-4-6-9-13/h4-6,8-9,12,24H,7,10-11H2,1-3H3/b20-14-

AuxInfo 1/0/N:15,16,14,1,2,3,17,4,5,19,18,10,7,13,12,6,8,11,9,21,20,23,22,26,24,25/E:(1,2)(5,6)(8,9)/rA:48cCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;;s6;s8d10;s10s11;;;;;s17;s17;d8;s7w13;s9s14s18;s15s16s19;d11;s9s20;s12;s1;s2;s3;s4;s5;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s26;/rC:-4.1246,1.3742,0;-3.2607,1.878,0;-4.1261,.3742,0;-2.3895,1.3767,0;-3.2548,-.1271,0;1.736,-.0012,0;-2.3821,.3716,0;1.736,1.0058,0;2.6938,-.3126,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;3.9808,-1.4717,0;.6347,-5.187,0;-.6523,-4.0279,0;1.6643,-2.7498,0;2.3335,-2.0068,0;.995,-3.4929,0;2.6939,1.3169,0;-.8653,-.5013,0;3.0027,-1.2637,0;.3258,-4.2359,0;.8675,-1.4978,0;3.2858,.5021,0;.868,2.5138,0;-4.558,1.6236,0;-3.2622,2.378,0;-4.5591,.1242,0;-1.9576,1.6286,0;-3.2556,-.6271,0;-.4337,1.2545,0;4.0848,-.9827,0;3.8768,-1.9608,0;4.4699,-1.5757,0;1.1102,-5.0326,0;.1592,-5.3415,0;.7891,-5.6626,0;-.7563,-4.517,0;-.5483,-3.5388,0;-1.1414,-3.9239,0;2.0358,-3.0844,0;1.2927,-2.4152,0;1.9619,-1.6721,0;2.705,-2.3414,0;1.3666,-3.8275,0;.6235,-3.1583,0;.435,2.7638,0;

Duplicates CHEMBL112077_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112077_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112077_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112077_p0_t0.sdf

Formula	C₁₉H₂₂N₄O₃
MW	354.41
InChIKey	GALXXVMXKQXFBC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	2.9304
PSA	82.17
MR	101.307
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.421
PM7_Total_Energy_ev	-4257.9985
PM7_Electronic_Energy_ev	-34235.62834
PM7_Dipole_Debye	3.85642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.902
PM7_LUMO_Energy_ev	-1.143
PM7_COSMO_Area_square_ang	373.69
PM7_COSMO_Volue_cubic_ang	427.47
PM7_Electron_Affinity_ev	1.143
PM7_Ionization_Energy_ev	8.902
PM7_Energy_Gap_ev	7.759
PM7_Global_Hardness_ev	3.8795
PM7_Global_Softness_ev	0.2577651759247326
PM7_Chemical_Potential_ev	-5.0225
PM7_Electronigativity_ev	5.0225
PM7_Back_Donation_Energy_ev	-0.969875
PM7_Electrophilicity_ev	3.2511285281608453
OPENEYE_Name	(5~{Z})-3-[3-(dimethylamino)propyl-methyl-amino]-7-hydroxy-5-phenylimino-2,1-benzoxazol-4-one
SMILES	c1ccc(cc1)N=C2C=C(c3c(c(on3)N(C)CCCN(C)C)C2=O)O
Canonical_SMILES	CN(CCCN(c1onc2c1C(=O)/C(=Nc1ccccc1)/C=C2O)C)C
InChI	1/C19H22N4O3/c1-22(2)10-7-11-23(3)19-16-17(21-26-19)15(24)12-14(18(16)25)20-13-8-5-4-6-9-13/h4-6,8-9,12,24H,7,10-11H2,1-3H3
InChI_3D	1S/C19H22N4O3/c1-22(2)10-7-11-23(3)19-16-17(21-26-19)15(24)12-14(18(16)25)20-13-8-5-4-6-9-13/h4-6,8-9,12,24H,7,10-11H2,1-3H3/b20-14-
AuxInfo	1/0/N:15,16,14,1,2,3,17,4,5,19,18,10,7,13,12,6,8,11,9,21,20,23,22,26,24,25/E:(1,2)(5,6)(8,9)/rA:48cCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;;s6;s8d10;s10s11;;;;;s17;s17;d8;s7w13;s9s14s18;s15s16s19;d11;s9s20;s12;s1;s2;s3;s4;s5;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s26;/rC:-4.1246,1.3742,0;-3.2607,1.878,0;-4.1261,.3742,0;-2.3895,1.3767,0;-3.2548,-.1271,0;1.736,-.0012,0;-2.3821,.3716,0;1.736,1.0058,0;2.6938,-.3126,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;3.9808,-1.4717,0;.6347,-5.187,0;-.6523,-4.0279,0;1.6643,-2.7498,0;2.3335,-2.0068,0;.995,-3.4929,0;2.6939,1.3169,0;-.8653,-.5013,0;3.0027,-1.2637,0;.3258,-4.2359,0;.8675,-1.4978,0;3.2858,.5021,0;.868,2.5138,0;-4.558,1.6236,0;-3.2622,2.378,0;-4.5591,.1242,0;-1.9576,1.6286,0;-3.2556,-.6271,0;-.4337,1.2545,0;4.0848,-.9827,0;3.8768,-1.9608,0;4.4699,-1.5757,0;1.1102,-5.0326,0;.1592,-5.3415,0;.7891,-5.6626,0;-.7563,-4.517,0;-.5483,-3.5388,0;-1.1414,-3.9239,0;2.0358,-3.0844,0;1.2927,-2.4152,0;1.9619,-1.6721,0;2.705,-2.3414,0;1.3666,-3.8275,0;.6235,-3.1583,0;.435,2.7638,0;
Duplicates	CHEMBL112077_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112077_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112077_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112077_p0_t0.sdf