CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107464_s0 (7965)

Formula C₂₃H₂₀N₂O₂

MW 356.42

InChIKey YZYCRCDYZBIVTR-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 5.7828

PSA 62.22

MR 109.952

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.56827

PM7_Total_Energy_ev -4057.18067

PM7_Electronic_Energy_ev -32683.65126

PM7_Dipole_Debye 3.8998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.265

PM7_LUMO_Energy_ev -1.638

PM7_COSMO_Area_square_ang 375.25

PM7_COSMO_Volue_cubic_ang 433.89

PM7_Electron_Affinity_ev 1.638

PM7_Ionization_Energy_ev 8.265

PM7_Energy_Gap_ev 6.627

PM7_Global_Hardness_ev 3.3135

PM7_Global_Softness_ev 0.3017956843217142

PM7_Chemical_Potential_ev -4.9515

PM7_Electronigativity_ev 4.9515

PM7_Back_Donation_Energy_ev -0.828375

PM7_Electrophilicity_ev 3.6996155500226346

OPENEYE_Name (2~{S})-2-[4-(acridin-9-ylamino)phenyl]butanoic acid

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)C(C(=O)O)CC

Canonical_SMILES CC[C@@H](c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2)C(=O)O

InChI 1/C23H20N2O2/c1-2-17(23(26)27)15-11-13-16(14-12-15)24-22-18-7-3-5-9-20(18)25-21-10-6-4-8-19(21)22/h3-14,17H,2H2,1H3,(H,24,25)(H,26,27)/f/h24,26H

InChI_3D 1S/C23H20N2O2/c1-2-17(23(26)27)15-11-13-16(14-12-15)24-22-18-7-3-5-9-20(18)25-21-10-6-4-8-19(21)22/h3-14,17H,2H2,1H3,(H,24,25)(H,26,27)/t17-/m0/s1

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,9,10,7,8,11,12,15,18,23,13,14,16,17,19,20,25,24,26,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)(26,27)/F:21,22,1,2,3,4,5,6,9,10,7,8,11,12,15,18,23,13,14,16,17,19,20,25,24,27,26/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)/rA:47cCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;;;s21;s15s20s22;s16d17;s18s19;d20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s25;s27;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;-.6653,3.1282,0;.1982,4.633,0;.8679,-1.5033,0;4.3422,-1.5068,0;.2065,2.6279,0;1.07,4.1327,0;1.7358,0,0;3.4735,.0022,0;-.6651,4.1282,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;2.6012,.5067,0;-3.0503,5.4968,0;-3.1783,3.2644,0;-2.6807,4.1318,0;-2.183,4.9991,0;2.6038,-1.5046,0;2.5965,2.2567,0;-3.053,6.4968,0;-3.915,4.9945,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;-1.098,2.8776,0;.1961,5.133,0;.8677,-2.0033,0;4.3417,-2.0068,0;.2064,2.1279,0;1.5016,4.3852,0;-3.612,3.5133,0;-2.7447,3.0156,0;-3.4272,2.8307,0;-2.247,3.8829,0;-3.1143,4.3806,0;-1.9341,5.4328,0;3.0289,2.5078,0;-4.3487,5.2433,0;

Duplicates CHEMBL107464_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107464_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107464_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107464_s0.sdf

Formula	C₂₃H₂₀N₂O₂
MW	356.42
InChIKey	YZYCRCDYZBIVTR-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	5.7828
PSA	62.22
MR	109.952
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.56827
PM7_Total_Energy_ev	-4057.18067
PM7_Electronic_Energy_ev	-32683.65126
PM7_Dipole_Debye	3.8998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.265
PM7_LUMO_Energy_ev	-1.638
PM7_COSMO_Area_square_ang	375.25
PM7_COSMO_Volue_cubic_ang	433.89
PM7_Electron_Affinity_ev	1.638
PM7_Ionization_Energy_ev	8.265
PM7_Energy_Gap_ev	6.627
PM7_Global_Hardness_ev	3.3135
PM7_Global_Softness_ev	0.3017956843217142
PM7_Chemical_Potential_ev	-4.9515
PM7_Electronigativity_ev	4.9515
PM7_Back_Donation_Energy_ev	-0.828375
PM7_Electrophilicity_ev	3.6996155500226346
OPENEYE_Name	(2~{S})-2-[4-(acridin-9-ylamino)phenyl]butanoic acid
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)C(C(=O)O)CC
Canonical_SMILES	CC[C@@H](c1ccc(cc1)Nc1c2ccccc2nc2c1cccc2)C(=O)O
InChI	1/C23H20N2O2/c1-2-17(23(26)27)15-11-13-16(14-12-15)24-22-18-7-3-5-9-20(18)25-21-10-6-4-8-19(21)22/h3-14,17H,2H2,1H3,(H,24,25)(H,26,27)/f/h24,26H
InChI_3D	1S/C23H20N2O2/c1-2-17(23(26)27)15-11-13-16(14-12-15)24-22-18-7-3-5-9-20(18)25-21-10-6-4-8-19(21)22/h3-14,17H,2H2,1H3,(H,24,25)(H,26,27)/t17-/m0/s1
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,9,10,7,8,11,12,15,18,23,13,14,16,17,19,20,25,24,26,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)(26,27)/F:21,22,1,2,3,4,5,6,9,10,7,8,11,12,15,18,23,13,14,16,17,19,20,25,24,27,26/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)/rA:47cCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;d9s13;s10s14;s11d12;s13d14;;;s21;s15s20s22;s16d17;s18s19;d20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s25;s27;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;-.6653,3.1282,0;.1982,4.633,0;.8679,-1.5033,0;4.3422,-1.5068,0;.2065,2.6279,0;1.07,4.1327,0;1.7358,0,0;3.4735,.0022,0;-.6651,4.1282,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.0786,3.1276,0;2.6012,.5067,0;-3.0503,5.4968,0;-3.1783,3.2644,0;-2.6807,4.1318,0;-2.183,4.9991,0;2.6038,-1.5046,0;2.5965,2.2567,0;-3.053,6.4968,0;-3.915,4.9945,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;-1.098,2.8776,0;.1961,5.133,0;.8677,-2.0033,0;4.3417,-2.0068,0;.2064,2.1279,0;1.5016,4.3852,0;-3.612,3.5133,0;-2.7447,3.0156,0;-3.4272,2.8307,0;-2.247,3.8829,0;-3.1143,4.3806,0;-1.9341,5.4328,0;3.0289,2.5078,0;-4.3487,5.2433,0;
Duplicates	CHEMBL107464_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107464_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107464_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107464_s0.sdf