CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197994 (2540897)

Formula C₂₃H₁₇NO₅

MW 387.39

InChIKey CLWPXCZJFSAXSP-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.4798

PSA 103.7

MR 107.11

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.5789

PM7_Total_Energy_ev -4716.86275

PM7_Electronic_Energy_ev -35203.92022

PM7_Dipole_Debye 3.30931

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.321

PM7_LUMO_Energy_ev -1.458

PM7_COSMO_Area_square_ang 395.75

PM7_COSMO_Volue_cubic_ang 439.21

PM7_Electron_Affinity_ev 1.458

PM7_Ionization_Energy_ev 8.321

PM7_Energy_Gap_ev 6.863

PM7_Global_Hardness_ev 3.4315

PM7_Global_Softness_ev 0.29141774734081305

PM7_Chemical_Potential_ev -4.8895

PM7_Electronigativity_ev 4.8895

PM7_Back_Donation_Energy_ev -0.857875

PM7_Electrophilicity_ev 3.4834926781290982

OPENEYE_Name 2-[4-[[(3-hydroxy-9,10-dioxo-2-anthryl)amino]methyl]phenyl]acetic acid

SMILES c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)O)NCc4ccc(cc4)CC(=O)O

Canonical_SMILES OC(=O)Cc1ccc(cc1)CNc1cc2C(=O)c3ccccc3C(=O)c2cc1O

InChI 1/C23H17NO5/c25-20-11-18-17(22(28)15-3-1-2-4-16(15)23(18)29)10-19(20)24-12-14-7-5-13(6-8-14)9-21(26)27/h1-8,10-11,24-25H,9,12H2,(H,26,27)/f/h26H

InChI_3D 1S/C23H17NO5/c25-20-11-18-17(22(28)15-3-1-2-4-16(15)23(18)29)10-19(20)24-12-14-7-5-13(6-8-14)9-21(26)27/h1-8,10-11,24-25H,9,12H2,(H,26,27)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,22,9,10,23,15,16,11,12,13,14,17,18,21,19,20,24,28,27,29,25,26/E:(5,6)(7,8)(26,27)/F:1,2,3,4,5,6,7,8,22,9,10,23,15,16,11,12,13,14,17,18,21,19,20,24,28,29,27,25,26/E:(5,6)(7,8)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d3;d4s11;d9;d10s13;s5d6;s7d8;s9;s10d17;s11s13;s12s14;;s15s21;s16;s17s23;d19;d20;d21;s18;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s28;s29;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;9.5583,.5012,0;8.6923,2.0046,0;8.6873,-.0006,0;7.8213,1.5028,0;4.3422,-.5013,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;9.5564,1.5012,0;7.8144,.4977,0;5.2158,.0003,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;11.2895,2.4995,0;10.4229,2.0003,0;6.9478,-.0014,0;6.0813,-.5006,0;2.6028,-1.4989,0;2.5985,2.5123,0;12.155,1.9986,0;6.0817,1.5078,0;11.2905,3.4995,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;9.9915,.2514,0;8.6936,2.5046,0;8.6883,-.5006,0;7.3893,1.7545,0;4.3417,-1.0013,0;4.3406,2.0149,0;10.1734,2.4336,0;10.6725,1.5671,0;7.1974,-.4347,0;6.6983,.4318,0;6.0808,-1.0006,0;6.0821,2.0078,0;11.7237,3.749,0;

Duplicates CHEMBL5197994

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197994.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197994.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197994.sdf

Formula	C₂₃H₁₇NO₅
MW	387.39
InChIKey	CLWPXCZJFSAXSP-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.4798
PSA	103.7
MR	107.11
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.5789
PM7_Total_Energy_ev	-4716.86275
PM7_Electronic_Energy_ev	-35203.92022
PM7_Dipole_Debye	3.30931
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.321
PM7_LUMO_Energy_ev	-1.458
PM7_COSMO_Area_square_ang	395.75
PM7_COSMO_Volue_cubic_ang	439.21
PM7_Electron_Affinity_ev	1.458
PM7_Ionization_Energy_ev	8.321
PM7_Energy_Gap_ev	6.863
PM7_Global_Hardness_ev	3.4315
PM7_Global_Softness_ev	0.29141774734081305
PM7_Chemical_Potential_ev	-4.8895
PM7_Electronigativity_ev	4.8895
PM7_Back_Donation_Energy_ev	-0.857875
PM7_Electrophilicity_ev	3.4834926781290982
OPENEYE_Name	2-[4-[[(3-hydroxy-9,10-dioxo-2-anthryl)amino]methyl]phenyl]acetic acid
SMILES	c1ccc2c(c1)C(=O)c3cc(c(cc3C2=O)O)NCc4ccc(cc4)CC(=O)O
Canonical_SMILES	OC(=O)Cc1ccc(cc1)CNc1cc2C(=O)c3ccccc3C(=O)c2cc1O
InChI	1/C23H17NO5/c25-20-11-18-17(22(28)15-3-1-2-4-16(15)23(18)29)10-19(20)24-12-14-7-5-13(6-8-14)9-21(26)27/h1-8,10-11,24-25H,9,12H2,(H,26,27)/f/h26H
InChI_3D	1S/C23H17NO5/c25-20-11-18-17(22(28)15-3-1-2-4-16(15)23(18)29)10-19(20)24-12-14-7-5-13(6-8-14)9-21(26)27/h1-8,10-11,24-25H,9,12H2,(H,26,27)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,22,9,10,23,15,16,11,12,13,14,17,18,21,19,20,24,28,27,29,25,26/E:(5,6)(7,8)(26,27)/F:1,2,3,4,5,6,7,8,22,9,10,23,15,16,11,12,13,14,17,18,21,19,20,24,28,29,27,25,26/E:(5,6)(7,8)/rA:46nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d3;d4s11;d9;d10s13;s5d6;s7d8;s9;s10d17;s11s13;s12s14;;s15s21;s16;s17s23;d19;d20;d21;s18;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s28;s29;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;9.5583,.5012,0;8.6923,2.0046,0;8.6873,-.0006,0;7.8213,1.5028,0;4.3422,-.5013,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;9.5564,1.5012,0;7.8144,.4977,0;5.2158,.0003,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;11.2895,2.4995,0;10.4229,2.0003,0;6.9478,-.0014,0;6.0813,-.5006,0;2.6028,-1.4989,0;2.5985,2.5123,0;12.155,1.9986,0;6.0817,1.5078,0;11.2905,3.4995,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;9.9915,.2514,0;8.6936,2.5046,0;8.6883,-.5006,0;7.3893,1.7545,0;4.3417,-1.0013,0;4.3406,2.0149,0;10.1734,2.4336,0;10.6725,1.5671,0;7.1974,-.4347,0;6.6983,.4318,0;6.0808,-1.0006,0;6.0821,2.0078,0;11.7237,3.749,0;
Duplicates	CHEMBL5197994
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197994.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197994.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197994.sdf