CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105331 (5528)

Formula C₃₁H₂₂N₄O₁₆

MW 706.53

InChIKey NFHNXMDJXAKTGJ-IMRCYISANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 20

HB_Donor 3

HB_Acceptor 10

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 20

Lipinski_Violations 2

XLogP3 0

XLogP -0.41

logP 1.6348

PSA 270.98

MR 170.143

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -520.68114

PM7_Total_Energy_ev -9573.5458

PM7_Electronic_Energy_ev -96424.53487

PM7_Dipole_Debye 2.04068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.215

PM7_LUMO_Energy_ev -1.26

PM7_COSMO_Area_square_ang 618.48

PM7_COSMO_Volue_cubic_ang 742.1

PM7_Electron_Affinity_ev 1.26

PM7_Ionization_Energy_ev 9.215

PM7_Energy_Gap_ev 7.955

PM7_Global_Hardness_ev 3.9775

PM7_Global_Softness_ev 0.251414204902577

PM7_Chemical_Potential_ev -5.2375

PM7_Electronigativity_ev 5.2375

PM7_Back_Donation_Energy_ev -0.994375

PM7_Electrophilicity_ev 3.4483225958516655

OPENEYE_Name 3,5-bis[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]benzoic acid

SMILES c1cc2c(c(c1)OC(=O)OC)oc(=O)n(c2=O)CC(=O)Nc3cc(cc(c3)NC(=O)Cn4c(=O)c5cccc(c5oc4=O)OC(=O)OC)C(=O)O

Canonical_SMILES COC(=O)Oc1cccc2c1oc(=O)n(c2=O)CC(=O)Nc1cc(NC(=O)Cn2c(=O)oc3c(c2=O)cccc3OC(=O)OC)cc(c1)C(=O)O

InChI 1/C31H22N4O16/c1-46-30(44)48-19-7-3-5-17-23(19)50-28(42)34(25(17)38)12-21(36)32-15-9-14(27(40)41)10-16(11-15)33-22(37)13-35-26(39)18-6-4-8-20(49-31(45)47-2)24(18)51-29(35)43/h3-11H,12-13H2,1-2H3,(H,32,36)(H,33,37)(H,40,41)/f/h32-33,40H

InChI_3D 1S/C31H22N4O16/c1-46-30(44)48-19-7-3-5-17-23(19)50-28(42)34(25(17)38)12-21(36)32-15-9-14(27(40)41)10-16(11-15)33-22(37)13-35-26(39)18-6-4-8-20(49-31(45)47-2)24(18)51-29(35)43/h3-11H,12-13H2,1-2H3,(H,32,36)(H,33,37)(H,40,41)

AuxInfo 1/1/N:28,29,1,2,3,4,5,6,7,8,9,30,31,12,13,14,10,11,17,18,24,25,15,16,19,20,23,21,22,26,27,34,35,32,33,41,42,36,37,40,47,38,39,43,44,50,51,48,49,45,46/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39)(40,41)(42,43)(44,45)(46,47)(48,49)(50,51)/gE:(1,2)/F:28,29,1,2,3,4,5,6,7,8,9,30,31,12,13,14,10,11,17,18,24,25,15,16,19,20,23,21,22,26,27,34,35,32,33,41,42,36,37,47,40,38,39,43,44,50,51,48,49,45,46/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39)(42,43)(44,45)(46,47)(48,49)(50,51)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;s3;s4;d7s8;s7d9;d8s9;d10;d11;d5s15;d6s16;s10;s11;;;s12;;;;;;;s24;s25;s19s21s30;s20s22s31;s13s24;s14s25;d19;d20;d21;d22;d23;d24;d25;d26;d27;s15s21;s16s22;s23;s17s26;s18s27;s26s28;s27s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s34;s35;s47;/rC:;10.423,-9.0141,0;.8679,-.4977,0;10.4186,-8.0136,0;0,1.0056,0;9.5529,-9.5181,0;7.8056,-.4993,0;8.6752,-2.0008,0;6.9402,-2.0032,0;1.7371,0,0;9.5523,-7.5109,0;8.6738,-.9956,0;6.9388,-.998,0;7.8084,-2.5097,0;1.7358,1.0056,0;8.6828,-8.0161,0;.8679,1.5135,0;8.6783,-9.0217,0;2.6038,-.4989,0;9.5495,-6.5109,0;3.4735,1.0079,0;7.8098,-6.5137,0;9.5384,-.4931,0;5.2068,-.9978,0;8.6765,-4.0085,0;1.7339,3.0135,0;6.9463,-9.0242,0;2.6,4.5135,0;5.2142,-9.0267,0;4.3408,-.4978,0;8.6779,-5.0085,0;3.4748,.0023,0;8.6793,-6.0085,0;6.0728,-.4979,0;7.8098,-3.5097,0;2.6037,-1.4989,0;10.4149,-6.0097,0;4.3394,1.5082,0;6.9429,-6.0152,0;10.4059,-.9907,0;5.2067,-1.9978,0;9.5418,-3.5073,0;2.6,2.5135,0;6.9448,-8.0242,0;2.6012,1.5123,0;7.8105,-7.5213,0;9.5356,.5069,0;.8679,2.5135,0;7.813,-9.523,0;1.7339,4.0135,0;6.081,-9.5255,0;-.4326,-.2506,0;10.8567,-9.2628,0;.8677,-.9977,0;10.8514,-7.7631,0;-.4337,1.2543,0;9.5551,-10.0181,0;7.805,.0007,0;9.1093,-2.2489,0;6.5068,-2.2525,0;2.35,4.9465,0;2.85,4.0805,0;3.033,4.7635,0;4.9649,-9.4601,0;5.4636,-8.5934,0;4.7809,-8.7774,0;4.0908,-.9308,0;4.5908,-.0648,0;9.1779,-5.0078,0;8.1779,-5.0092,0;6.0729,.0021,0;7.3771,-3.7603,0;9.9679,.7581,0;

Duplicates CHEMBL105331

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105331.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105331.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105331.sdf

Formula	C₃₁H₂₂N₄O₁₆
MW	706.53
InChIKey	NFHNXMDJXAKTGJ-IMRCYISANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	20
HB_Donor	3
HB_Acceptor	10
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	20
Lipinski_Violations	2
XLogP3	0
XLogP	-0.41
logP	1.6348
PSA	270.98
MR	170.143
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-520.68114
PM7_Total_Energy_ev	-9573.5458
PM7_Electronic_Energy_ev	-96424.53487
PM7_Dipole_Debye	2.04068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.215
PM7_LUMO_Energy_ev	-1.26
PM7_COSMO_Area_square_ang	618.48
PM7_COSMO_Volue_cubic_ang	742.1
PM7_Electron_Affinity_ev	1.26
PM7_Ionization_Energy_ev	9.215
PM7_Energy_Gap_ev	7.955
PM7_Global_Hardness_ev	3.9775
PM7_Global_Softness_ev	0.251414204902577
PM7_Chemical_Potential_ev	-5.2375
PM7_Electronigativity_ev	5.2375
PM7_Back_Donation_Energy_ev	-0.994375
PM7_Electrophilicity_ev	3.4483225958516655
OPENEYE_Name	3,5-bis[[2-(8-methoxycarbonyloxy-2,4-dioxo-1,3-benzoxazin-3-yl)acetyl]amino]benzoic acid
SMILES	c1cc2c(c(c1)OC(=O)OC)oc(=O)n(c2=O)CC(=O)Nc3cc(cc(c3)NC(=O)Cn4c(=O)c5cccc(c5oc4=O)OC(=O)OC)C(=O)O
Canonical_SMILES	COC(=O)Oc1cccc2c1oc(=O)n(c2=O)CC(=O)Nc1cc(NC(=O)Cn2c(=O)oc3c(c2=O)cccc3OC(=O)OC)cc(c1)C(=O)O
InChI	1/C31H22N4O16/c1-46-30(44)48-19-7-3-5-17-23(19)50-28(42)34(25(17)38)12-21(36)32-15-9-14(27(40)41)10-16(11-15)33-22(37)13-35-26(39)18-6-4-8-20(49-31(45)47-2)24(18)51-29(35)43/h3-11H,12-13H2,1-2H3,(H,32,36)(H,33,37)(H,40,41)/f/h32-33,40H
InChI_3D	1S/C31H22N4O16/c1-46-30(44)48-19-7-3-5-17-23(19)50-28(42)34(25(17)38)12-21(36)32-15-9-14(27(40)41)10-16(11-15)33-22(37)13-35-26(39)18-6-4-8-20(49-31(45)47-2)24(18)51-29(35)43/h3-11H,12-13H2,1-2H3,(H,32,36)(H,33,37)(H,40,41)
AuxInfo	1/1/N:28,29,1,2,3,4,5,6,7,8,9,30,31,12,13,14,10,11,17,18,24,25,15,16,19,20,23,21,22,26,27,34,35,32,33,41,42,36,37,40,47,38,39,43,44,50,51,48,49,45,46/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39)(40,41)(42,43)(44,45)(46,47)(48,49)(50,51)/gE:(1,2)/F:28,29,1,2,3,4,5,6,7,8,9,30,31,12,13,14,10,11,17,18,24,25,15,16,19,20,23,21,22,26,27,34,35,32,33,41,42,36,37,47,40,38,39,43,44,50,51,48,49,45,46/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39)(42,43)(44,45)(46,47)(48,49)(50,51)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;s3;s4;d7s8;s7d9;d8s9;d10;d11;d5s15;d6s16;s10;s11;;;s12;;;;;;;s24;s25;s19s21s30;s20s22s31;s13s24;s14s25;d19;d20;d21;d22;d23;d24;d25;d26;d27;s15s21;s16s22;s23;s17s26;s18s27;s26s28;s27s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s34;s35;s47;/rC:;10.423,-9.0141,0;.8679,-.4977,0;10.4186,-8.0136,0;0,1.0056,0;9.5529,-9.5181,0;7.8056,-.4993,0;8.6752,-2.0008,0;6.9402,-2.0032,0;1.7371,0,0;9.5523,-7.5109,0;8.6738,-.9956,0;6.9388,-.998,0;7.8084,-2.5097,0;1.7358,1.0056,0;8.6828,-8.0161,0;.8679,1.5135,0;8.6783,-9.0217,0;2.6038,-.4989,0;9.5495,-6.5109,0;3.4735,1.0079,0;7.8098,-6.5137,0;9.5384,-.4931,0;5.2068,-.9978,0;8.6765,-4.0085,0;1.7339,3.0135,0;6.9463,-9.0242,0;2.6,4.5135,0;5.2142,-9.0267,0;4.3408,-.4978,0;8.6779,-5.0085,0;3.4748,.0023,0;8.6793,-6.0085,0;6.0728,-.4979,0;7.8098,-3.5097,0;2.6037,-1.4989,0;10.4149,-6.0097,0;4.3394,1.5082,0;6.9429,-6.0152,0;10.4059,-.9907,0;5.2067,-1.9978,0;9.5418,-3.5073,0;2.6,2.5135,0;6.9448,-8.0242,0;2.6012,1.5123,0;7.8105,-7.5213,0;9.5356,.5069,0;.8679,2.5135,0;7.813,-9.523,0;1.7339,4.0135,0;6.081,-9.5255,0;-.4326,-.2506,0;10.8567,-9.2628,0;.8677,-.9977,0;10.8514,-7.7631,0;-.4337,1.2543,0;9.5551,-10.0181,0;7.805,.0007,0;9.1093,-2.2489,0;6.5068,-2.2525,0;2.35,4.9465,0;2.85,4.0805,0;3.033,4.7635,0;4.9649,-9.4601,0;5.4636,-8.5934,0;4.7809,-8.7774,0;4.0908,-.9308,0;4.5908,-.0648,0;9.1779,-5.0078,0;8.1779,-5.0092,0;6.0729,.0021,0;7.3771,-3.7603,0;9.9679,.7581,0;
Duplicates	CHEMBL105331
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105331.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105331.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105331.sdf