CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5845_p0_t0 (2525)

Formula C₂₈H₁₉IN₅O₅

MW 632.39

InChIKey WFZQGPPPBBWCIP-VDKCBDECNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.56

logP 6.7017

PSA 151

MR 153.607

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.17744

PM7_Total_Energy_ev -6316.22853

PM7_Electronic_Energy_ev -56579.7511

PM7_Dipole_Debye 23.24603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.886

PM7_LUMO_Energy_ev -4.826

PM7_COSMO_Area_square_ang 509.8

PM7_COSMO_Volue_cubic_ang 610.06

PM7_Electron_Affinity_ev 4.826

PM7_Ionization_Energy_ev 10.886

PM7_Energy_Gap_ev 6.06

PM7_Global_Hardness_ev 3.03

PM7_Global_Softness_ev 0.33003300330033003

PM7_Chemical_Potential_ev -7.856

PM7_Electronigativity_ev 7.856

PM7_Back_Donation_Energy_ev -0.7575

PM7_Electrophilicity_ev 10.184279867986799

OPENEYE_Name [6-[(4-azido-2-hydroxy-3-iodo-benzoyl)amino]-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]ammonium

SMILES c1ccc(c(c1)c2c3ccc(cc3oc-4cc(=[NH2+])ccc24)NC(=O)c5ccc(c(c5O)I)N=[N+]=[N-])C(=O)OC

Canonical_SMILES N=[N]=Nc1ccc(c(c1I)O)C(=O)Nc1ccc2c(c1)oc1c(c2c2ccccc2C(=O)OC)ccc(=[NH2])c1

InChI 1/C28H18IN5O5/c1-38-28(37)17-5-3-2-4-16(17)24-18-8-6-14(30)12-22(18)39-23-13-15(7-9-19(23)24)32-27(36)20-10-11-21(33-34-31)25(29)26(20)35/h2-13,30,35H,1H3,(H,32,36)/p+1/fC28H19IN5O5/h30,32H/q+1

InChI_3D 1S/C28H20IN5O5/c1-38-28(37)17-5-3-2-4-16(17)24-18-8-6-14(30)12-22(18)39-23-13-15(7-9-19(23)24)32-27(36)20-10-11-21(33-34-31)25(29)26(20)35/h2-13,31,35H,30H2,1H3,(H,32,36)

AuxInfo 1/1/N:28,1,2,3,5,20,8,19,4,6,7,21,9,25,15,10,12,23,11,13,14,24,16,22,18,17,26,27,39,33,29,32,30,31,37,34,35,38,36/F:m/CRV:34.5/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NN+NN+OOOOOIHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d4;;d3;s4;d5s10;s6;s7;s8d9;s9d11;d13;d14s17;;d19;;s10s11;s19d22;d21s23;s20s21;s13;s12;;;s14;d29d30;s15s26;d25;d26;d27;s16s24;s17;s27s28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s21;s28;s28;s28;s32;s33;s33;s37;/rC:3.4646,3.7591,0;2.6001,4.2618,0;3.4672,2.7591,0;.8679,.5079,0;1.7294,3.7595,0;-1.729,-4.0083,0;-2.5921,-4.5134,0;;.8679,-1.5033,0;2.5965,2.2567,0;1.7358,0,0;1.7232,2.7544,0;-1.729,-3.0083,0;-3.4641,-4.0134,0;0,-1.0057,0;1.7371,-1.0057,0;-2.601,-2.5083,0;-3.473,-3.0083,0;4.3415,.5094,0;5.2154,.0028,0;4.3422,-1.5068,0;2.6012,.5067,0;3.4735,.0022,0;3.4738,-1.0059,0;5.2158,-1.0053,0;-.8638,-2.507,0;.8571,2.2546,0;-.875,2.2551,0;-4.3153,-6.5185,0;-4.3272,-4.5185,0;-4.3212,-5.5185,0;-.8653,-1.507,0;6.0813,-1.5062,0;.003,-3.0057,0;.8568,1.2546,0;2.6038,-1.5046,0;-2.6011,-1.5083,0;-.0088,2.7548,0;-4.3405,-2.5109,0;3.8977,4.009,0;2.601,4.7618,0;3.9005,2.5096,0;.8679,1.0079,0;1.2972,4.0109,0;-1.2952,-4.2571,0;-2.5899,-5.0134,0;-.4337,.2487,0;.8677,-2.0033,0;4.3406,1.0094,0;5.6486,.2525,0;4.3417,-2.0068,0;-1.1249,2.6882,0;-.6251,1.822,0;-1.3081,2.0052,0;-1.2987,-1.2577,0;6.5146,-1.2566,0;6.0808,-2.0062,0;-3.0341,-1.2583,0;

Duplicates ChEBI5845_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5845_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5845_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5845_p0_t0.sdf

Formula	C₂₈H₁₉IN₅O₅
MW	632.39
InChIKey	WFZQGPPPBBWCIP-VDKCBDECNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.56
logP	6.7017
PSA	151
MR	153.607
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.17744
PM7_Total_Energy_ev	-6316.22853
PM7_Electronic_Energy_ev	-56579.7511
PM7_Dipole_Debye	23.24603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.886
PM7_LUMO_Energy_ev	-4.826
PM7_COSMO_Area_square_ang	509.8
PM7_COSMO_Volue_cubic_ang	610.06
PM7_Electron_Affinity_ev	4.826
PM7_Ionization_Energy_ev	10.886
PM7_Energy_Gap_ev	6.06
PM7_Global_Hardness_ev	3.03
PM7_Global_Softness_ev	0.33003300330033003
PM7_Chemical_Potential_ev	-7.856
PM7_Electronigativity_ev	7.856
PM7_Back_Donation_Energy_ev	-0.7575
PM7_Electrophilicity_ev	10.184279867986799
OPENEYE_Name	[6-[(4-azido-2-hydroxy-3-iodo-benzoyl)amino]-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]ammonium
SMILES	c1ccc(c(c1)c2c3ccc(cc3oc-4cc(=[NH2+])ccc24)NC(=O)c5ccc(c(c5O)I)N=[N+]=[N-])C(=O)OC
Canonical_SMILES	N=[N]=Nc1ccc(c(c1I)O)C(=O)Nc1ccc2c(c1)oc1c(c2c2ccccc2C(=O)OC)ccc(=[NH2])c1
InChI	1/C28H18IN5O5/c1-38-28(37)17-5-3-2-4-16(17)24-18-8-6-14(30)12-22(18)39-23-13-15(7-9-19(23)24)32-27(36)20-10-11-21(33-34-31)25(29)26(20)35/h2-13,30,35H,1H3,(H,32,36)/p+1/fC28H19IN5O5/h30,32H/q+1
InChI_3D	1S/C28H20IN5O5/c1-38-28(37)17-5-3-2-4-16(17)24-18-8-6-14(30)12-22(18)39-23-13-15(7-9-19(23)24)32-27(36)20-10-11-21(33-34-31)25(29)26(20)35/h2-13,31,35H,30H2,1H3,(H,32,36)
AuxInfo	1/1/N:28,1,2,3,5,20,8,19,4,6,7,21,9,25,15,10,12,23,11,13,14,24,16,22,18,17,26,27,39,33,29,32,30,31,37,34,35,38,36/F:m/CRV:34.5/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NN+NN+OOOOOIHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d6;d4;;d3;s4;d5s10;s6;s7;s8d9;s9d11;d13;d14s17;;d19;;s10s11;s19d22;d21s23;s20s21;s13;s12;;;s14;d29d30;s15s26;d25;d26;d27;s16s24;s17;s27s28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s20;s21;s28;s28;s28;s32;s33;s33;s37;/rC:3.4646,3.7591,0;2.6001,4.2618,0;3.4672,2.7591,0;.8679,.5079,0;1.7294,3.7595,0;-1.729,-4.0083,0;-2.5921,-4.5134,0;;.8679,-1.5033,0;2.5965,2.2567,0;1.7358,0,0;1.7232,2.7544,0;-1.729,-3.0083,0;-3.4641,-4.0134,0;0,-1.0057,0;1.7371,-1.0057,0;-2.601,-2.5083,0;-3.473,-3.0083,0;4.3415,.5094,0;5.2154,.0028,0;4.3422,-1.5068,0;2.6012,.5067,0;3.4735,.0022,0;3.4738,-1.0059,0;5.2158,-1.0053,0;-.8638,-2.507,0;.8571,2.2546,0;-.875,2.2551,0;-4.3153,-6.5185,0;-4.3272,-4.5185,0;-4.3212,-5.5185,0;-.8653,-1.507,0;6.0813,-1.5062,0;.003,-3.0057,0;.8568,1.2546,0;2.6038,-1.5046,0;-2.6011,-1.5083,0;-.0088,2.7548,0;-4.3405,-2.5109,0;3.8977,4.009,0;2.601,4.7618,0;3.9005,2.5096,0;.8679,1.0079,0;1.2972,4.0109,0;-1.2952,-4.2571,0;-2.5899,-5.0134,0;-.4337,.2487,0;.8677,-2.0033,0;4.3406,1.0094,0;5.6486,.2525,0;4.3417,-2.0068,0;-1.1249,2.6882,0;-.6251,1.822,0;-1.3081,2.0052,0;-1.2987,-1.2577,0;6.5146,-1.2566,0;6.0808,-2.0062,0;-3.0341,-1.2583,0;
Duplicates	ChEBI5845_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5845_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5845_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5845_p0_t0.sdf