CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8828_m1_p0 (3951)

Formula C₂₁H₁₇N₂O₃

MW 345.38

InChIKey FCGVBHISQBBIQF-UYHFJBRWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 4.948

PSA 91.48

MR 101.444

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.5748

PM7_Total_Energy_ev -4059.92634

PM7_Electronic_Energy_ev -32540.5267

PM7_Dipole_Debye 6.2021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.489

PM7_LUMO_Energy_ev -4.75

PM7_COSMO_Area_square_ang 343.33

PM7_COSMO_Volue_cubic_ang 406.98

PM7_Electron_Affinity_ev 4.75

PM7_Ionization_Energy_ev 11.489

PM7_Energy_Gap_ev 6.739

PM7_Global_Hardness_ev 3.3695

PM7_Global_Softness_ev 0.2967799376762131

PM7_Chemical_Potential_ev -8.1195

PM7_Electronigativity_ev 8.1195

PM7_Back_Donation_Energy_ev -0.842375

PM7_Electrophilicity_ev 9.782798671909779

OPENEYE_Name [6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]ammonium

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

Canonical_SMILES COC(=O)c1ccccc1c1c2ccc(=[NH2])cc2oc2c1ccc(c2)N

InChI 1/C21H16N2O3/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,22H,23H2,1H3/p+1/fC21H17N2O3/h22H/q+1

InChI_3D 1S/C21H17N2O3/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11H,22-23H2,1H3

AuxInfo 1/1/N:21,1,2,3,5,14,6,13,4,15,7,19,11,8,10,17,9,18,12,16,20,23,22,24,26,25/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s6d7;s7d9;;d13;;s8s9;s13d16;d15s17;s14s15;s10;;s11;d19;d20;s12s18;s20s21;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s21;s21;s21;s22;s22;s23;s23;/rC:3.4646,3.7591,0;2.6001,4.2618,0;3.4672,2.7591,0;.8679,.5079,0;1.7294,3.7595,0;;.8679,-1.5033,0;2.5965,2.2567,0;1.7358,0,0;1.7232,2.7544,0;0,-1.0057,0;1.7371,-1.0057,0;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;.8571,2.2546,0;-.875,2.2551,0;-.8653,-1.507,0;6.0813,-1.5062,0;.8568,1.2546,0;2.6038,-1.5046,0;-.0088,2.7548,0;3.8977,4.009,0;2.601,4.7618,0;3.9005,2.5096,0;.8679,1.0079,0;1.2972,4.0109,0;-.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;-.8645,-2.007,0;-1.2987,-1.2577,0;6.5146,-1.2566,0;6.0808,-2.0062,0;

Duplicates ChEBI8828_m1_p0;ChEBI52894_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8828_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8828_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8828_m1_p0.sdf

Formula	C₂₁H₁₇N₂O₃
MW	345.38
InChIKey	FCGVBHISQBBIQF-UYHFJBRWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	4.948
PSA	91.48
MR	101.444
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.5748
PM7_Total_Energy_ev	-4059.92634
PM7_Electronic_Energy_ev	-32540.5267
PM7_Dipole_Debye	6.2021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.489
PM7_LUMO_Energy_ev	-4.75
PM7_COSMO_Area_square_ang	343.33
PM7_COSMO_Volue_cubic_ang	406.98
PM7_Electron_Affinity_ev	4.75
PM7_Ionization_Energy_ev	11.489
PM7_Energy_Gap_ev	6.739
PM7_Global_Hardness_ev	3.3695
PM7_Global_Softness_ev	0.2967799376762131
PM7_Chemical_Potential_ev	-8.1195
PM7_Electronigativity_ev	8.1195
PM7_Back_Donation_Energy_ev	-0.842375
PM7_Electrophilicity_ev	9.782798671909779
OPENEYE_Name	[6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]ammonium
SMILES	c1ccc(c(c1)c2c3ccc(cc3oc-4cc(=[NH2+])ccc24)N)C(=O)OC
Canonical_SMILES	COC(=O)c1ccccc1c1c2ccc(=[NH2])cc2oc2c1ccc(c2)N
InChI	1/C21H16N2O3/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,22H,23H2,1H3/p+1/fC21H17N2O3/h22H/q+1
InChI_3D	1S/C21H17N2O3/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11H,22-23H2,1H3
AuxInfo	1/1/N:21,1,2,3,5,14,6,13,4,15,7,19,11,8,10,17,9,18,12,16,20,23,22,24,26,25/F:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s6d7;s7d9;;d13;;s8s9;s13d16;d15s17;s14s15;s10;;s11;d19;d20;s12s18;s20s21;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s21;s21;s21;s22;s22;s23;s23;/rC:3.4646,3.7591,0;2.6001,4.2618,0;3.4672,2.7591,0;.8679,.5079,0;1.7294,3.7595,0;;.8679,-1.5033,0;2.5965,2.2567,0;1.7358,0,0;1.7232,2.7544,0;0,-1.0057,0;1.7371,-1.0057,0;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;.8571,2.2546,0;-.875,2.2551,0;-.8653,-1.507,0;6.0813,-1.5062,0;.8568,1.2546,0;2.6038,-1.5046,0;-.0088,2.7548,0;3.8977,4.009,0;2.601,4.7618,0;3.9005,2.5096,0;.8679,1.0079,0;1.2972,4.0109,0;-.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;-.8645,-2.007,0;-1.2987,-1.2577,0;6.5146,-1.2566,0;6.0808,-2.0062,0;
Duplicates	ChEBI8828_m1_p0;ChEBI52894_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8828_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8828_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8828_m1_p0.sdf