CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181019_s0_t1 (96738)

Formula C₂₃H₂₆ClNO₆

MW 447.91

InChIKey AXGRHHHDHKEESL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 4

ONatoms 7

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 3.0962

PSA 113.79

MR 117.56

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.69021

PM7_Total_Energy_ev -5400.33837

PM7_Electronic_Energy_ev -43987.1915

PM7_Dipole_Debye 7.59561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -1.592

PM7_COSMO_Area_square_ang 465.6

PM7_COSMO_Volue_cubic_ang 518.56

PM7_Electron_Affinity_ev 1.592

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 7.434

PM7_Global_Hardness_ev 3.717

PM7_Global_Softness_ev 0.26903416733925206

PM7_Chemical_Potential_ev -5.309

PM7_Electronigativity_ev 5.309

PM7_Back_Donation_Energy_ev -0.92925

PM7_Electrophilicity_ev 3.791428705945655

OPENEYE_Name [(5~{S},7~{R})-5-chloro-3-[(1~{E},3~{E},5~{E})-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxo-5~{H}-isoquinolin-7-yl] (3~{S},5~{S})-3,5-dihydroxyhexanoate

SMILES c1c2c(cnc1C=CC=CC=CC)C(=O)C(C(=O)C2Cl)(C)OC(=O)CC(CC(C)O)O

Canonical_SMILES C/C=C/C=C/C=C/c1ncc2c(c1)[C@H](Cl)C(=O)[C@](C2=O)(C)OC(=O)C[C@H](C[C@@H](O)C)O

InChI 1/C23H26ClNO6/c1-4-5-6-7-8-9-15-11-17-18(13-25-15)21(29)23(3,22(30)20(17)24)31-19(28)12-16(27)10-14(2)26/h4-9,11,13-14,16,20,26-27H,10,12H2,1-3H3

InChI_3D 1S/C23H26ClNO6/c1-4-5-6-7-8-9-15-11-17-18(13-25-15)21(29)23(3,22(30)20(17)24)31-19(28)12-16(27)10-14(2)26/h4-9,11,13-14,16,20,26-27H,10,12H2,1-3H3/b5-4+,7-6+,9-8+/t14-,16-,20-,23+/m0/s1

AuxInfo 1/0/N:17,19,18,14,13,12,11,10,9,21,1,20,2,22,5,23,3,4,15,6,7,8,16,31,24,28,29,26,25,27,30/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s3;s4;s6;s5;w9;s10;w11;s12;w13;;s7s8;s14;s16;;s15;;s19s21;s20s21;s2d5;d7;d15;d8;s22;s23;s15s16;s6;s1;s2;s6;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s28;s29;/rC:2.6039,-.5053,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;;4.3437,-.5122,0;5.2125,-.017,0;6.0757,-.5219,0;6.9445,-.0267,0;7.8078,-.5316,0;8.6766,-.0365,0;-1.5905,2.8207,0;0,1.0089,0;9.5398,-.5413,0;-.9845,.8333,0;-3.3192,7.5124,0;-1.9362,3.7591,0;-2.6277,5.6357,0;-2.9734,6.5741,0;-2.282,4.6974,0;3.4848,1.0014,0;.8707,2.5185,0;-2.2303,2.0522,0;-.8653,-.5013,0;-2.0351,6.9198,0;-1.3436,5.0431,0;-.605,2.651,0;1.5138,-1.2651,0;2.6011,-1.0053,0;2.614,2.0125,0;.55,-.8829,0;4.3409,-1.0121,0;5.2153,.483,0;6.0729,-1.0219,0;6.9474,.4732,0;7.8049,-1.0316,0;8.6794,.4635,0;9.7922,-.1097,0;9.2873,-.9729,0;9.9714,-.7937,0;-.8967,.3411,0;-1.4767,.7455,0;-1.0723,1.3255,0;-3.7883,7.3396,0;-2.85,7.6853,0;-3.492,7.9816,0;-1.4671,3.9319,0;-2.4054,3.5862,0;-2.1585,5.8086,0;-3.0969,5.4629,0;-3.4426,6.4012,0;-2.7511,4.5245,0;-1.9502,7.4126,0;-.9593,4.7233,0;

Duplicates ChEBI181019_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181019_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181019_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181019_s0_t1.sdf

Formula	C₂₃H₂₆ClNO₆
MW	447.91
InChIKey	AXGRHHHDHKEESL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	4
ONatoms	7
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	3.0962
PSA	113.79
MR	117.56
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.69021
PM7_Total_Energy_ev	-5400.33837
PM7_Electronic_Energy_ev	-43987.1915
PM7_Dipole_Debye	7.59561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-1.592
PM7_COSMO_Area_square_ang	465.6
PM7_COSMO_Volue_cubic_ang	518.56
PM7_Electron_Affinity_ev	1.592
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	7.434
PM7_Global_Hardness_ev	3.717
PM7_Global_Softness_ev	0.26903416733925206
PM7_Chemical_Potential_ev	-5.309
PM7_Electronigativity_ev	5.309
PM7_Back_Donation_Energy_ev	-0.92925
PM7_Electrophilicity_ev	3.791428705945655
OPENEYE_Name	[(5~{S},7~{R})-5-chloro-3-[(1~{E},3~{E},5~{E})-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxo-5~{H}-isoquinolin-7-yl] (3~{S},5~{S})-3,5-dihydroxyhexanoate
SMILES	c1c2c(cnc1C=CC=CC=CC)C(=O)C(C(=O)C2Cl)(C)OC(=O)CC(CC(C)O)O
Canonical_SMILES	C/C=C/C=C/C=C/c1ncc2c(c1)[C@H](Cl)C(=O)[C@](C2=O)(C)OC(=O)C[C@H](C[C@@H](O)C)O
InChI	1/C23H26ClNO6/c1-4-5-6-7-8-9-15-11-17-18(13-25-15)21(29)23(3,22(30)20(17)24)31-19(28)12-16(27)10-14(2)26/h4-9,11,13-14,16,20,26-27H,10,12H2,1-3H3
InChI_3D	1S/C23H26ClNO6/c1-4-5-6-7-8-9-15-11-17-18(13-25-15)21(29)23(3,22(30)20(17)24)31-19(28)12-16(27)10-14(2)26/h4-9,11,13-14,16,20,26-27H,10,12H2,1-3H3/b5-4+,7-6+,9-8+/t14-,16-,20-,23+/m0/s1
AuxInfo	1/0/N:17,19,18,14,13,12,11,10,9,21,1,20,2,22,5,23,3,4,15,6,7,8,16,31,24,28,29,26,25,27,30/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s3;s4;s6;s5;w9;s10;w11;s12;w13;;s7s8;s14;s16;;s15;;s19s21;s20s21;s2d5;d7;d15;d8;s22;s23;s15s16;s6;s1;s2;s6;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s28;s29;/rC:2.6039,-.5053,0;2.6125,1.5125,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;;4.3437,-.5122,0;5.2125,-.017,0;6.0757,-.5219,0;6.9445,-.0267,0;7.8078,-.5316,0;8.6766,-.0365,0;-1.5905,2.8207,0;0,1.0089,0;9.5398,-.5413,0;-.9845,.8333,0;-3.3192,7.5124,0;-1.9362,3.7591,0;-2.6277,5.6357,0;-2.9734,6.5741,0;-2.282,4.6974,0;3.4848,1.0014,0;.8707,2.5185,0;-2.2303,2.0522,0;-.8653,-.5013,0;-2.0351,6.9198,0;-1.3436,5.0431,0;-.605,2.651,0;1.5138,-1.2651,0;2.6011,-1.0053,0;2.614,2.0125,0;.55,-.8829,0;4.3409,-1.0121,0;5.2153,.483,0;6.0729,-1.0219,0;6.9474,.4732,0;7.8049,-1.0316,0;8.6794,.4635,0;9.7922,-.1097,0;9.2873,-.9729,0;9.9714,-.7937,0;-.8967,.3411,0;-1.4767,.7455,0;-1.0723,1.3255,0;-3.7883,7.3396,0;-2.85,7.6853,0;-3.492,7.9816,0;-1.4671,3.9319,0;-2.4054,3.5862,0;-2.1585,5.8086,0;-3.0969,5.4629,0;-3.4426,6.4012,0;-2.7511,4.5245,0;-1.9502,7.4126,0;-.9593,4.7233,0;
Duplicates	ChEBI181019_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181019_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181019_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181019_s0_t1.sdf