CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107435_s0 (7935)

Formula C₂₃H₂₁N₃O₄

MW 403.44

InChIKey PZNSIIHPONXSOA-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 4.1793

PSA 103.71

MR 116.517

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.73413

PM7_Total_Energy_ev -4846.98777

PM7_Electronic_Energy_ev -38122.9449

PM7_Dipole_Debye 3.83302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.118

PM7_LUMO_Energy_ev -1.635

PM7_COSMO_Area_square_ang 419.57

PM7_COSMO_Volue_cubic_ang 467.95

PM7_Electron_Affinity_ev 1.635

PM7_Ionization_Energy_ev 8.118

PM7_Energy_Gap_ev 6.483

PM7_Global_Hardness_ev 3.2415

PM7_Global_Softness_ev 0.30849915162733305

PM7_Chemical_Potential_ev -4.8765

PM7_Electronigativity_ev 4.8765

PM7_Back_Donation_Energy_ev -0.810375

PM7_Electrophilicity_ev 3.6680938223044888

OPENEYE_Name [(2~{R})-2,3-dihydroxypropyl] ~{N}-[4-(acridin-9-ylamino)phenyl]carbamate

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)OCC(CO)O

Canonical_SMILES OC[C@H](COC(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2)O

InChI 1/C23H21N3O4/c27-13-17(28)14-30-23(29)25-16-11-9-15(10-12-16)24-22-18-5-1-3-7-20(18)26-21-8-4-2-6-19(21)22/h1-12,17,27-28H,13-14H2,(H,24,26)(H,25,29)/f/h24-25H

InChI_3D 1S/C23H21N3O4/c27-13-17(28)14-30-23(29)25-16-11-9-15(10-12-16)24-22-18-5-1-3-7-20(18)26-21-8-4-2-6-19(21)22/h1-12,17,27-28H,13-14H2,(H,24,26)(H,25,29)/t17-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,21,22,17,18,23,13,14,15,16,19,20,25,26,24,28,29,27,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(18,19)(20,21)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;;s21s22;s15d16;s17s19;s18s20;d20;s21;s23;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s25;s26;s28;s29;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;7.5801,4.1502,0;11.0469,3.1595,0;9.3122,4.1548,0;10.1795,3.6572,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.7128,4.6479,0;7.5828,3.1502,0;11.9143,2.6618,0;9.6819,2.7898,0;8.4448,4.6525,0;-.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;.8677,-2.0033,0;4.3417,-2.0068,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;11.2957,3.5932,0;10.7981,2.7258,0;9.0633,3.7212,0;9.561,4.5885,0;10.4284,4.0908,0;2.1628,2.5055,0;6.7114,5.1479,0;12.3466,2.9129,0;9.933,2.3575,0;

Duplicates CHEMBL107435_s0;CHEMBL3277416_m2_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107435_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107435_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107435_s0.sdf

Formula	C₂₃H₂₁N₃O₄
MW	403.44
InChIKey	PZNSIIHPONXSOA-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	4.1793
PSA	103.71
MR	116.517
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.73413
PM7_Total_Energy_ev	-4846.98777
PM7_Electronic_Energy_ev	-38122.9449
PM7_Dipole_Debye	3.83302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.118
PM7_LUMO_Energy_ev	-1.635
PM7_COSMO_Area_square_ang	419.57
PM7_COSMO_Volue_cubic_ang	467.95
PM7_Electron_Affinity_ev	1.635
PM7_Ionization_Energy_ev	8.118
PM7_Energy_Gap_ev	6.483
PM7_Global_Hardness_ev	3.2415
PM7_Global_Softness_ev	0.30849915162733305
PM7_Chemical_Potential_ev	-4.8765
PM7_Electronigativity_ev	4.8765
PM7_Back_Donation_Energy_ev	-0.810375
PM7_Electrophilicity_ev	3.6680938223044888
OPENEYE_Name	[(2~{R})-2,3-dihydroxypropyl] ~{N}-[4-(acridin-9-ylamino)phenyl]carbamate
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4ccc(cc4)NC(=O)OCC(CO)O
Canonical_SMILES	OC[C@H](COC(=O)Nc1ccc(cc1)Nc1c2ccccc2nc2c1cccc2)O
InChI	1/C23H21N3O4/c27-13-17(28)14-30-23(29)25-16-11-9-15(10-12-16)24-22-18-5-1-3-7-20(18)26-21-8-4-2-6-19(21)22/h1-12,17,27-28H,13-14H2,(H,24,26)(H,25,29)/f/h24-25H
InChI_3D	1S/C23H21N3O4/c27-13-17(28)14-30-23(29)25-16-11-9-15(10-12-16)24-22-18-5-1-3-7-20(18)26-21-8-4-2-6-19(21)22/h1-12,17,27-28H,13-14H2,(H,24,26)(H,25,29)/t17-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,21,22,17,18,23,13,14,15,16,19,20,25,26,24,28,29,27,30/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(18,19)(20,21)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;d9;s10;d5;s6;d7s13;s8s14;s9d10;s11d12;s13d14;;;;s21s22;s15d16;s17s19;s18s20;d20;s21;s23;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s25;s26;s28;s29;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.1042,4.1358,0;4.9757,2.6355,0;4.9733,4.6407,0;5.8448,3.1404,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8481,4.1456,0;2.6012,.5067,0;7.5801,4.1502,0;11.0469,3.1595,0;9.3122,4.1548,0;10.1795,3.6572,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.7128,4.6479,0;7.5828,3.1502,0;11.9143,2.6618,0;9.6819,2.7898,0;8.4448,4.6525,0;-.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;.8677,-2.0033,0;4.3417,-2.0068,0;3.6701,4.384,0;4.9763,2.1355,0;4.9705,5.1407,0;6.2778,2.8903,0;11.2957,3.5932,0;10.7981,2.7258,0;9.0633,3.7212,0;9.561,4.5885,0;10.4284,4.0908,0;2.1628,2.5055,0;6.7114,5.1479,0;12.3466,2.9129,0;9.933,2.3575,0;
Duplicates	CHEMBL107435_s0;CHEMBL3277416_m2_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107435_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107435_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107435_s0.sdf