CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194636 (2537263)

Formula C₂₃H₂₉NO₄

MW 383.49

InChIKey OZJRGYXQISXSKP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.36

logP 5.0814

PSA 72.44

MR 115.647

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.47962

PM7_Total_Energy_ev -4584.9809

PM7_Electronic_Energy_ev -38561.08329

PM7_Dipole_Debye 9.14815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.417

PM7_LUMO_Energy_ev -1.49

PM7_COSMO_Area_square_ang 421.9

PM7_COSMO_Volue_cubic_ang 477.05

PM7_Electron_Affinity_ev 1.49

PM7_Ionization_Energy_ev 9.417

PM7_Energy_Gap_ev 7.927

PM7_Global_Hardness_ev 3.9635

PM7_Global_Softness_ev 0.25230225810521006

PM7_Chemical_Potential_ev -5.4535

PM7_Electronigativity_ev 5.4535

PM7_Back_Donation_Energy_ev -0.990875

PM7_Electrophilicity_ev 3.751818121609688

OPENEYE_Name 9-~{tert}-butyl-6-heptyl-4-hydroxy-pyrano[3,2-c]quinoline-2,5-dione

SMILES c1cc2c(cc1C(C)(C)C)c3c(c(cc(=O)o3)O)c(=O)n2CCCCCCC

Canonical_SMILES CCCCCCCn1c2ccc(cc2c2c(c1=O)c(O)cc(=O)o2)C(C)(C)C

InChI 1/C23H29NO4/c1-5-6-7-8-9-12-24-17-11-10-15(23(2,3)4)13-16(17)21-20(22(24)27)18(25)14-19(26)28-21/h10-11,13-14,25H,5-9,12H2,1-4H3

InChI_3D 1S/C23H29NO4/c1-5-6-7-8-9-12-24-17-11-10-15(23(2,3)4)13-16(17)21-20(22(24)27)18(25)14-19(26)28-21/h10-11,13-14,25H,5-9,12H2,1-4H3

AuxInfo 1/0/N:13,14,15,16,17,18,19,20,21,1,2,22,3,7,5,4,6,10,12,9,8,11,23,24,28,26,25,27/E:(2,3,4)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s4;d8;d7s9;s9;s7;;;;;s13;s17;s18;s19;s20;s21;s5s14s15s16;s6s11s22;d11;d12;s8s12;s10;s1;s2;s3;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s28;/rC:;-.5031,.8809,0;-1.5202,-.8698,0;-2.0212,.0035,0;-.5086,-.8754,0;-1.5126,.8788,0;-5.0414,.0275,0;-3.0336,.0142,0;-3.5316,.888,0;-4.5316,.8935,0;-3.0211,1.761,0;-4.5433,-.8462,0;1.5129,7.8075,0;-.8803,-2.2399,0;.8559,-1.2471,0;.4842,-2.6116,0;1.0093,6.9436,0;.5056,6.0797,0;.002,5.2157,0;-.5017,4.3518,0;-1.0053,3.4879,0;-1.509,2.624,0;-.0122,-1.7435,0;-2.0126,1.7601,0;-3.5183,2.6286,0;-5.049,-1.7089,0;-3.5356,-.8539,0;-5.0255,1.763,0;.5,-.0019,0;-.2525,1.3136,0;-1.772,-1.3018,0;-5.5414,.031,0;1.081,8.0593,0;1.9449,7.5556,0;1.7647,8.2394,0;-1.1285,-1.8059,0;-.6321,-2.6739,0;-1.3143,-2.4881,0;1.1041,-1.6811,0;1.2899,-.9989,0;.6077,-.813,0;.9183,-2.3634,0;.0502,-2.8598,0;.7324,-3.0456,0;1.4412,6.6917,0;.5773,7.1954,0;.9376,5.8278,0;.0737,6.3315,0;.4339,4.9639,0;-.43,5.4676,0;-.0697,4.1,0;-.9336,4.6037,0;-.5734,3.2361,0;-1.4373,3.7397,0;-1.077,2.3722,0;-1.9409,2.8758,0;-5.5255,1.7665,0;

Duplicates CHEMBL5194636

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194636.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194636.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194636.sdf

Formula	C₂₃H₂₉NO₄
MW	383.49
InChIKey	OZJRGYXQISXSKP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.36
logP	5.0814
PSA	72.44
MR	115.647
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.47962
PM7_Total_Energy_ev	-4584.9809
PM7_Electronic_Energy_ev	-38561.08329
PM7_Dipole_Debye	9.14815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.417
PM7_LUMO_Energy_ev	-1.49
PM7_COSMO_Area_square_ang	421.9
PM7_COSMO_Volue_cubic_ang	477.05
PM7_Electron_Affinity_ev	1.49
PM7_Ionization_Energy_ev	9.417
PM7_Energy_Gap_ev	7.927
PM7_Global_Hardness_ev	3.9635
PM7_Global_Softness_ev	0.25230225810521006
PM7_Chemical_Potential_ev	-5.4535
PM7_Electronigativity_ev	5.4535
PM7_Back_Donation_Energy_ev	-0.990875
PM7_Electrophilicity_ev	3.751818121609688
OPENEYE_Name	9-~{tert}-butyl-6-heptyl-4-hydroxy-pyrano[3,2-c]quinoline-2,5-dione
SMILES	c1cc2c(cc1C(C)(C)C)c3c(c(cc(=O)o3)O)c(=O)n2CCCCCCC
Canonical_SMILES	CCCCCCCn1c2ccc(cc2c2c(c1=O)c(O)cc(=O)o2)C(C)(C)C
InChI	1/C23H29NO4/c1-5-6-7-8-9-12-24-17-11-10-15(23(2,3)4)13-16(17)21-20(22(24)27)18(25)14-19(26)28-21/h10-11,13-14,25H,5-9,12H2,1-4H3
InChI_3D	1S/C23H29NO4/c1-5-6-7-8-9-12-24-17-11-10-15(23(2,3)4)13-16(17)21-20(22(24)27)18(25)14-19(26)28-21/h10-11,13-14,25H,5-9,12H2,1-4H3
AuxInfo	1/0/N:13,14,15,16,17,18,19,20,21,1,2,22,3,7,5,4,6,10,12,9,8,11,23,24,28,26,25,27/E:(2,3,4)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s4;d8;d7s9;s9;s7;;;;;s13;s17;s18;s19;s20;s21;s5s14s15s16;s6s11s22;d11;d12;s8s12;s10;s1;s2;s3;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s28;/rC:;-.5031,.8809,0;-1.5202,-.8698,0;-2.0212,.0035,0;-.5086,-.8754,0;-1.5126,.8788,0;-5.0414,.0275,0;-3.0336,.0142,0;-3.5316,.888,0;-4.5316,.8935,0;-3.0211,1.761,0;-4.5433,-.8462,0;1.5129,7.8075,0;-.8803,-2.2399,0;.8559,-1.2471,0;.4842,-2.6116,0;1.0093,6.9436,0;.5056,6.0797,0;.002,5.2157,0;-.5017,4.3518,0;-1.0053,3.4879,0;-1.509,2.624,0;-.0122,-1.7435,0;-2.0126,1.7601,0;-3.5183,2.6286,0;-5.049,-1.7089,0;-3.5356,-.8539,0;-5.0255,1.763,0;.5,-.0019,0;-.2525,1.3136,0;-1.772,-1.3018,0;-5.5414,.031,0;1.081,8.0593,0;1.9449,7.5556,0;1.7647,8.2394,0;-1.1285,-1.8059,0;-.6321,-2.6739,0;-1.3143,-2.4881,0;1.1041,-1.6811,0;1.2899,-.9989,0;.6077,-.813,0;.9183,-2.3634,0;.0502,-2.8598,0;.7324,-3.0456,0;1.4412,6.6917,0;.5773,7.1954,0;.9376,5.8278,0;.0737,6.3315,0;.4339,4.9639,0;-.43,5.4676,0;-.0697,4.1,0;-.9336,4.6037,0;-.5734,3.2361,0;-1.4373,3.7397,0;-1.077,2.3722,0;-1.9409,2.8758,0;-5.5255,1.7665,0;
Duplicates	CHEMBL5194636
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194636.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194636.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194636.sdf