CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101462 (1539)

Formula C₂₅H₂₅N₃O₅

MW 447.49

InChIKey IYOUUOLNQRWAFX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.271

PSA 114.01

MR 124.356

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.26329

PM7_Total_Energy_ev -5441.90783

PM7_Electronic_Energy_ev -48121.55209

PM7_Dipole_Debye 9.63735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.086

PM7_LUMO_Energy_ev -1.887

PM7_COSMO_Area_square_ang 441.08

PM7_COSMO_Volue_cubic_ang 511.42

PM7_Electron_Affinity_ev 1.887

PM7_Ionization_Energy_ev 9.086

PM7_Energy_Gap_ev 7.199

PM7_Global_Hardness_ev 3.5995

PM7_Global_Softness_ev 0.27781636338380333

PM7_Chemical_Potential_ev -5.4865

PM7_Electronigativity_ev 5.4865

PM7_Back_Donation_Energy_ev -0.899875

PM7_Electrophilicity_ev 4.181369947214891

OPENEYE_Name (19~{S})-19-ethyl-19-hydroxy-10-[(~{E})-4-hydroxybutyliminomethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

SMILES c1ccc2c(c1)c(c3c(n2)-c4cc5c(c(=O)n4C3)COC(=O)C5(CC)O)C=NCCCCO

Canonical_SMILES OCCCC/N=C/c1c2ccccc2nc2c1Cn1c2cc2c(c1=O)COC(=O)[C@]2(O)CC

InChI 1/C25H25N3O5/c1-2-25(32)19-11-21-22-17(13-28(21)23(30)18(19)14-33-24(25)31)16(12-26-9-5-6-10-29)15-7-3-4-8-20(15)27-22/h3-4,7-8,11-12,29,32H,2,5-6,9-10,13-14H2,1H3

InChI_3D 1S/C25H25N3O5/c1-2-25(32)19-11-21-22-17(13-28(21)23(30)18(19)14-33-24(25)31)16(12-26-9-5-6-10-29)15-7-3-4-8-20(15)27-22/h3-4,7-8,11-12,29,32H,2,5-6,9-10,13-14H2,1H3/b26-12+/t25-/m0/s1

AuxInfo 1/0/N:20,21,1,2,22,23,3,4,24,25,10,16,17,18,5,6,7,13,12,8,11,9,14,15,19,27,26,28,33,29,30,32,31/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d6;d4s5;s7;;s9d10;s10;d12;s13;;s6;s7;s13;s12s15;;s19s20;;s22;s22;s23;s8d9;w16s24;s11s14s17;d14;d15;s15s18;s19;s25;s1;s2;s3;s4;s10;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s32;s33;/rC:;-.0014,-1.009,0;.8682,.5035,0;.8704,-1.5127,0;1.7408,.0045,0;2.6073,.5096,0;3.4805,.013,0;1.7418,-1.004,0;3.4827,-.9957,0;6.0929,-1.4884,0;5.223,-.9888,0;6.9611,-.9837,0;6.9564,.0252,0;6.0859,.5202,0;8.7062,-.9726,0;2.602,1.5096,0;4.3475,.5248,0;7.8213,.5337,0;7.8357,-1.4818,0;9.6155,-3.5782,0;8.9683,-2.8159,0;1.7226,4.0049,0;1.7173,5.0049,0;1.728,3.0049,0;1.7119,6.0049,0;2.6142,-1.5052,0;1.7333,2.005,0;5.222,.0166,0;6.0805,1.5202,0;9.576,-1.466,0;8.6966,.0402,0;7.1974,-2.2516,0;1.7066,7.0049,0;-.4331,.2499,0;-.4346,-1.2586,0;.8667,1.0035,0;.8715,-2.0127,0;6.0942,-1.9884,0;3.0336,1.7619,0;4.024,.906,0;4.6684,.9083,0;7.4966,.9139,0;8.1391,.9197,0;9.9966,-3.2546,0;9.2343,-3.9018,0;9.939,-3.9594,0;9.3494,-2.4923,0;8.5871,-3.1395,0;2.2226,4.0076,0;1.2226,4.0023,0;1.2173,5.0022,0;2.2173,5.0076,0;2.2279,3.0076,0;1.228,3.0023,0;1.212,6.0022,0;2.2119,6.0076,0;7.3711,-2.7204,0;1.2723,7.2526,0;

Duplicates CHEMBL101462

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101462.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101462.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101462.sdf

Formula	C₂₅H₂₅N₃O₅
MW	447.49
InChIKey	IYOUUOLNQRWAFX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.271
PSA	114.01
MR	124.356
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.26329
PM7_Total_Energy_ev	-5441.90783
PM7_Electronic_Energy_ev	-48121.55209
PM7_Dipole_Debye	9.63735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.086
PM7_LUMO_Energy_ev	-1.887
PM7_COSMO_Area_square_ang	441.08
PM7_COSMO_Volue_cubic_ang	511.42
PM7_Electron_Affinity_ev	1.887
PM7_Ionization_Energy_ev	9.086
PM7_Energy_Gap_ev	7.199
PM7_Global_Hardness_ev	3.5995
PM7_Global_Softness_ev	0.27781636338380333
PM7_Chemical_Potential_ev	-5.4865
PM7_Electronigativity_ev	5.4865
PM7_Back_Donation_Energy_ev	-0.899875
PM7_Electrophilicity_ev	4.181369947214891
OPENEYE_Name	(19~{S})-19-ethyl-19-hydroxy-10-[(~{E})-4-hydroxybutyliminomethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
SMILES	c1ccc2c(c1)c(c3c(n2)-c4cc5c(c(=O)n4C3)COC(=O)C5(CC)O)C=NCCCCO
Canonical_SMILES	OCCCC/N=C/c1c2ccccc2nc2c1Cn1c2cc2c(c1=O)COC(=O)[C@]2(O)CC
InChI	1/C25H25N3O5/c1-2-25(32)19-11-21-22-17(13-28(21)23(30)18(19)14-33-24(25)31)16(12-26-9-5-6-10-29)15-7-3-4-8-20(15)27-22/h3-4,7-8,11-12,29,32H,2,5-6,9-10,13-14H2,1H3
InChI_3D	1S/C25H25N3O5/c1-2-25(32)19-11-21-22-17(13-28(21)23(30)18(19)14-33-24(25)31)16(12-26-9-5-6-10-29)15-7-3-4-8-20(15)27-22/h3-4,7-8,11-12,29,32H,2,5-6,9-10,13-14H2,1H3/b26-12+/t25-/m0/s1
AuxInfo	1/0/N:20,21,1,2,22,23,3,4,24,25,10,16,17,18,5,6,7,13,12,8,11,9,14,15,19,27,26,28,33,29,30,32,31/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d6;d4s5;s7;;s9d10;s10;d12;s13;;s6;s7;s13;s12s15;;s19s20;;s22;s22;s23;s8d9;w16s24;s11s14s17;d14;d15;s15s18;s19;s25;s1;s2;s3;s4;s10;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s32;s33;/rC:;-.0014,-1.009,0;.8682,.5035,0;.8704,-1.5127,0;1.7408,.0045,0;2.6073,.5096,0;3.4805,.013,0;1.7418,-1.004,0;3.4827,-.9957,0;6.0929,-1.4884,0;5.223,-.9888,0;6.9611,-.9837,0;6.9564,.0252,0;6.0859,.5202,0;8.7062,-.9726,0;2.602,1.5096,0;4.3475,.5248,0;7.8213,.5337,0;7.8357,-1.4818,0;9.6155,-3.5782,0;8.9683,-2.8159,0;1.7226,4.0049,0;1.7173,5.0049,0;1.728,3.0049,0;1.7119,6.0049,0;2.6142,-1.5052,0;1.7333,2.005,0;5.222,.0166,0;6.0805,1.5202,0;9.576,-1.466,0;8.6966,.0402,0;7.1974,-2.2516,0;1.7066,7.0049,0;-.4331,.2499,0;-.4346,-1.2586,0;.8667,1.0035,0;.8715,-2.0127,0;6.0942,-1.9884,0;3.0336,1.7619,0;4.024,.906,0;4.6684,.9083,0;7.4966,.9139,0;8.1391,.9197,0;9.9966,-3.2546,0;9.2343,-3.9018,0;9.939,-3.9594,0;9.3494,-2.4923,0;8.5871,-3.1395,0;2.2226,4.0076,0;1.2226,4.0023,0;1.2173,5.0022,0;2.2173,5.0076,0;2.2279,3.0076,0;1.228,3.0023,0;1.212,6.0022,0;2.2119,6.0076,0;7.3711,-2.7204,0;1.2723,7.2526,0;
Duplicates	CHEMBL101462
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101462.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101462.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101462.sdf