CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191919_t0 (2534266)

Formula C₂₁H₁₅N₃O₆

MW 405.37

InChIKey RWATVFGVJJITKI-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 5.4649

PSA 127.16

MR 109.359

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.42917

PM7_Total_Energy_ev -5105.55274

PM7_Electronic_Energy_ev -39088.96942

PM7_Dipole_Debye 5.77267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.428

PM7_LUMO_Energy_ev -1.84

PM7_COSMO_Area_square_ang 403.21

PM7_COSMO_Volue_cubic_ang 456.35

PM7_Electron_Affinity_ev 1.84

PM7_Ionization_Energy_ev 8.428

PM7_Energy_Gap_ev 6.588

PM7_Global_Hardness_ev 3.294

PM7_Global_Softness_ev 0.3035822707953855

PM7_Chemical_Potential_ev -5.134

PM7_Electronigativity_ev 5.134

PM7_Back_Donation_Energy_ev -0.8235

PM7_Electrophilicity_ev 4.000904068002429

OPENEYE_Name (~{E})-1-[3-(1,3-benzoxazol-2-ylamino)-4-methoxy-phenyl]-3-(5-nitro-2-furyl)prop-2-en-1-one

SMILES c1ccc2c(c1)nc(o2)Nc3cc(ccc3OC)C(=O)C=Cc4ccc(o4)[N+](=O)[O-]

Canonical_SMILES COc1ccc(cc1Nc1nc2c(o1)cccc2)C(=O)/C=C/c1ccc(o1)[N](=O)O

InChI 1/C21H15N3O6/c1-28-18-10-6-13(17(25)9-7-14-8-11-20(29-14)24(26)27)12-16(18)23-21-22-15-4-2-3-5-19(15)30-21/h2-12H,1H3,(H,22,23)/f/h23H

InChI_3D 1S/C21H16N3O6/c1-28-18-10-6-13(17(25)9-7-14-8-11-20(29-14)24(26)27)12-16(18)23-21-22-15-4-2-3-5-19(15)30-21/h2-12H,1H3,(H,22,23)(H,26,27)/b9-7+

AuxInfo 1/1/N:21,1,2,4,5,3,18,7,19,6,8,9,10,15,11,12,20,14,13,16,17,22,23,24,26,25,27,30,29,28/E:(26,27)/F:m/E:m/CRV:24.5/rA:45nCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s7;;s3d9;d4;s9;d5s11;s6d12;d7;d8;;s15;w18;s10s19;;s11d17;s12s17;s16;s24;d20;d24;s13s17;s15s16;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s21;s21;s21;s23;/rC:;0,1.0058,0;5.7963,-2.0956,0;.868,-.4978,0;.868,1.5138,0;4.7911,-2.0986,0;8.8896,-3.8631,0;9.6356,-4.5313,0;5.791,-.3606,0;6.2912,-1.2266,0;1.736,-.0012,0;4.7858,-.3636,0;1.736,1.0058,0;4.2808,-1.2327,0;9.2964,-2.9496,0;10.5029,-4.0304,0;3.2858,.5023,0;8.7937,-2.0851,0;7.7938,-2.0881,0;7.2911,-1.2236,0;2.7834,-2.1032,0;2.6938,-.3125,0;4.2858,.5024,0;11.4169,-4.436,0;12.2253,-3.8472,0;7.7885,-.3561,0;11.5227,-5.4304,0;2.6938,1.3169,0;10.2919,-3.0482,0;3.2808,-1.2357,0;-.4327,-.2506,0;-.4337,1.2545,0;6.0482,-2.5275,0;.8677,-.9978,0;.868,2.0138,0;4.5437,-2.5331,0;8.4007,-3.9677,0;9.584,-5.0286,0;6.0404,.0728,0;9.0424,-1.6514,0;7.5451,-2.5219,0;3.2171,-2.3519,0;2.3496,-1.8545,0;2.5347,-2.537,0;4.5358,.9354,0;

Duplicates CHEMBL5191919_t0;CHEMBL5191919_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191919_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191919_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191919_t0.sdf

Formula	C₂₁H₁₅N₃O₆
MW	405.37
InChIKey	RWATVFGVJJITKI-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	5.4649
PSA	127.16
MR	109.359
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.42917
PM7_Total_Energy_ev	-5105.55274
PM7_Electronic_Energy_ev	-39088.96942
PM7_Dipole_Debye	5.77267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.428
PM7_LUMO_Energy_ev	-1.84
PM7_COSMO_Area_square_ang	403.21
PM7_COSMO_Volue_cubic_ang	456.35
PM7_Electron_Affinity_ev	1.84
PM7_Ionization_Energy_ev	8.428
PM7_Energy_Gap_ev	6.588
PM7_Global_Hardness_ev	3.294
PM7_Global_Softness_ev	0.3035822707953855
PM7_Chemical_Potential_ev	-5.134
PM7_Electronigativity_ev	5.134
PM7_Back_Donation_Energy_ev	-0.8235
PM7_Electrophilicity_ev	4.000904068002429
OPENEYE_Name	(~{E})-1-[3-(1,3-benzoxazol-2-ylamino)-4-methoxy-phenyl]-3-(5-nitro-2-furyl)prop-2-en-1-one
SMILES	c1ccc2c(c1)nc(o2)Nc3cc(ccc3OC)C(=O)C=Cc4ccc(o4)[N+](=O)[O-]
Canonical_SMILES	COc1ccc(cc1Nc1nc2c(o1)cccc2)C(=O)/C=C/c1ccc(o1)[N](=O)O
InChI	1/C21H15N3O6/c1-28-18-10-6-13(17(25)9-7-14-8-11-20(29-14)24(26)27)12-16(18)23-21-22-15-4-2-3-5-19(15)30-21/h2-12H,1H3,(H,22,23)/f/h23H
InChI_3D	1S/C21H16N3O6/c1-28-18-10-6-13(17(25)9-7-14-8-11-20(29-14)24(26)27)12-16(18)23-21-22-15-4-2-3-5-19(15)30-21/h2-12H,1H3,(H,22,23)(H,26,27)/b9-7+
AuxInfo	1/1/N:21,1,2,4,5,3,18,7,19,6,8,9,10,15,11,12,20,14,13,16,17,22,23,24,26,25,27,30,29,28/E:(26,27)/F:m/E:m/CRV:24.5/rA:45nCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s7;;s3d9;d4;s9;d5s11;s6d12;d7;d8;;s15;w18;s10s19;;s11d17;s12s17;s16;s24;d20;d24;s13s17;s15s16;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s21;s21;s21;s23;/rC:;0,1.0058,0;5.7963,-2.0956,0;.868,-.4978,0;.868,1.5138,0;4.7911,-2.0986,0;8.8896,-3.8631,0;9.6356,-4.5313,0;5.791,-.3606,0;6.2912,-1.2266,0;1.736,-.0012,0;4.7858,-.3636,0;1.736,1.0058,0;4.2808,-1.2327,0;9.2964,-2.9496,0;10.5029,-4.0304,0;3.2858,.5023,0;8.7937,-2.0851,0;7.7938,-2.0881,0;7.2911,-1.2236,0;2.7834,-2.1032,0;2.6938,-.3125,0;4.2858,.5024,0;11.4169,-4.436,0;12.2253,-3.8472,0;7.7885,-.3561,0;11.5227,-5.4304,0;2.6938,1.3169,0;10.2919,-3.0482,0;3.2808,-1.2357,0;-.4327,-.2506,0;-.4337,1.2545,0;6.0482,-2.5275,0;.8677,-.9978,0;.868,2.0138,0;4.5437,-2.5331,0;8.4007,-3.9677,0;9.584,-5.0286,0;6.0404,.0728,0;9.0424,-1.6514,0;7.5451,-2.5219,0;3.2171,-2.3519,0;2.3496,-1.8545,0;2.5347,-2.537,0;4.5358,.9354,0;
Duplicates	CHEMBL5191919_t0;CHEMBL5191919_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191919_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191919_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191919_t0.sdf