CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198311_t0 (2541227)

Formula C₂₄H₂₅ClN₂O₅

MW 456.92

InChIKey MWTHDCJZFZZRRO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 3.203

PSA 107.44

MR 121.035

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.55269

PM7_Total_Energy_ev -5398.16874

PM7_Electronic_Energy_ev -47742.58685

PM7_Dipole_Debye 4.44349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.417

PM7_LUMO_Energy_ev -0.362

PM7_COSMO_Area_square_ang 451.08

PM7_COSMO_Volue_cubic_ang 527.39

PM7_Electron_Affinity_ev 0.362

PM7_Ionization_Energy_ev 8.417

PM7_Energy_Gap_ev 8.055

PM7_Global_Hardness_ev 4.0275

PM7_Global_Softness_ev 0.2482929857231533

PM7_Chemical_Potential_ev -4.3895

PM7_Electronigativity_ev 4.3895

PM7_Back_Donation_Energy_ev -1.006875

PM7_Electrophilicity_ev 2.3920186530105525

OPENEYE_Name (2~{E},2~{R},3~{S},4~{S},5~{R},6~{R})-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxy-tetrahydropyran-2-carbaldehyde oxime

SMILES c1cc2c(c(cn2C3C(C(C(C(O3)C=NO)O)O)O)Cc4ccc(cc4)C5CC5)c(c1)Cl

Canonical_SMILES O/N=C/[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)n1cc(c2c1cccc2Cl)Cc1ccc(cc1)C1CC1

InChI 1/C24H25ClN2O5/c25-17-2-1-3-18-20(17)16(10-13-4-6-14(7-5-13)15-8-9-15)12-27(18)24-23(30)22(29)21(28)19(32-24)11-26-31/h1-7,11-12,15,19,21-24,28-31H,8-10H2

InChI_3D 1S/C24H25ClN2O5/c25-17-2-1-3-18-20(17)16(10-13-4-6-14(7-5-13)15-8-9-15)12-27(18)24-23(30)22(29)21(28)19(32-24)11-26-31/h1-7,11-12,15,19,21-24,28-31H,8-10H2/b26-11+/t19-,21-,22+,23-,24-/m1/s1

AuxInfo 1/0/N:1,7,6,4,5,2,3,16,17,24,15,8,11,10,18,12,14,13,19,9,20,21,22,23,32,25,26,28,29,30,31,27/E:(4,5)(6,7)(8,9)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;s2d3;s4d5;d8s9;s6d9;d7s9;;;s16;s10s16s17;s15;s19;s20;s21;s22;s11s12;w15;s8s13s23;s19s23;s20;s21;s22;s25;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s24;s28;s29;s30;s31;/rC:0,1.0058,0;2.9541,-3.9216,0;4.6042,-3.3855,0;2.6436,-2.9655,0;4.2937,-2.4295,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;3.9329,-4.1267,0;3.3117,-2.2146,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;5.1184,1.4111,0;3.5893,-6.262,0;4.4371,-6.7923,0;4.4736,-5.7911,0;4.7365,2.3354,0;4.6975,3.3398,0;3.8113,3.8032,0;2.9638,3.2724,0;3.0028,2.268,0;3.0028,-1.2636,0;6.1097,1.2798,0;2.6938,1.3169,0;3.8894,1.7943,0;5.2284,5.0073,0;2.6364,5.1002,0;1.9862,3.0616,0;6.4916,.3556,0;.8675,-1.4978,0;-.4337,1.2545,0;2.6201,-4.2936,0;5.0932,-3.4902,0;2.1542,-2.863,0;4.6293,-2.0589,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;4.8137,1.0147,0;3.2547,-6.6336,0;3.2813,-5.8681,0;4.9261,-6.8968,0;4.2495,-7.2557,0;4.9688,-5.7218,0;5.2249,2.4422,0;5.1929,3.2726,0;4.1172,4.1987,0;2.7755,3.7356,0;2.5075,2.3366,0;2.5272,-1.4181,0;3.4783,-1.1091,0;5.7169,5.1141,0;2.7895,5.5762,0;1.6506,3.4322,0;6.9873,.2899,0;

Duplicates CHEMBL5198311_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198311_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198311_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198311_t0.sdf

Formula	C₂₄H₂₅ClN₂O₅
MW	456.92
InChIKey	MWTHDCJZFZZRRO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	3.203
PSA	107.44
MR	121.035
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.55269
PM7_Total_Energy_ev	-5398.16874
PM7_Electronic_Energy_ev	-47742.58685
PM7_Dipole_Debye	4.44349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.417
PM7_LUMO_Energy_ev	-0.362
PM7_COSMO_Area_square_ang	451.08
PM7_COSMO_Volue_cubic_ang	527.39
PM7_Electron_Affinity_ev	0.362
PM7_Ionization_Energy_ev	8.417
PM7_Energy_Gap_ev	8.055
PM7_Global_Hardness_ev	4.0275
PM7_Global_Softness_ev	0.2482929857231533
PM7_Chemical_Potential_ev	-4.3895
PM7_Electronigativity_ev	4.3895
PM7_Back_Donation_Energy_ev	-1.006875
PM7_Electrophilicity_ev	2.3920186530105525
OPENEYE_Name	(2~{E},2~{R},3~{S},4~{S},5~{R},6~{R})-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-3,4,5-trihydroxy-tetrahydropyran-2-carbaldehyde oxime
SMILES	c1cc2c(c(cn2C3C(C(C(C(O3)C=NO)O)O)O)Cc4ccc(cc4)C5CC5)c(c1)Cl
Canonical_SMILES	O/N=C/[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)n1cc(c2c1cccc2Cl)Cc1ccc(cc1)C1CC1
InChI	1/C24H25ClN2O5/c25-17-2-1-3-18-20(17)16(10-13-4-6-14(7-5-13)15-8-9-15)12-27(18)24-23(30)22(29)21(28)19(32-24)11-26-31/h1-7,11-12,15,19,21-24,28-31H,8-10H2
InChI_3D	1S/C24H25ClN2O5/c25-17-2-1-3-18-20(17)16(10-13-4-6-14(7-5-13)15-8-9-15)12-27(18)24-23(30)22(29)21(28)19(32-24)11-26-31/h1-7,11-12,15,19,21-24,28-31H,8-10H2/b26-11+/t19-,21-,22+,23-,24-/m1/s1
AuxInfo	1/0/N:1,7,6,4,5,2,3,16,17,24,15,8,11,10,18,12,14,13,19,9,20,21,22,23,32,25,26,28,29,30,31,27/E:(4,5)(6,7)(8,9)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;s2d3;s4d5;d8s9;s6d9;d7s9;;;s16;s10s16s17;s15;s19;s20;s21;s22;s11s12;w15;s8s13s23;s19s23;s20;s21;s22;s25;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s24;s28;s29;s30;s31;/rC:0,1.0058,0;2.9541,-3.9216,0;4.6042,-3.3855,0;2.6436,-2.9655,0;4.2937,-2.4295,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;3.9329,-4.1267,0;3.3117,-2.2146,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;5.1184,1.4111,0;3.5893,-6.262,0;4.4371,-6.7923,0;4.4736,-5.7911,0;4.7365,2.3354,0;4.6975,3.3398,0;3.8113,3.8032,0;2.9638,3.2724,0;3.0028,2.268,0;3.0028,-1.2636,0;6.1097,1.2798,0;2.6938,1.3169,0;3.8894,1.7943,0;5.2284,5.0073,0;2.6364,5.1002,0;1.9862,3.0616,0;6.4916,.3556,0;.8675,-1.4978,0;-.4337,1.2545,0;2.6201,-4.2936,0;5.0932,-3.4902,0;2.1542,-2.863,0;4.6293,-2.0589,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;4.8137,1.0147,0;3.2547,-6.6336,0;3.2813,-5.8681,0;4.9261,-6.8968,0;4.2495,-7.2557,0;4.9688,-5.7218,0;5.2249,2.4422,0;5.1929,3.2726,0;4.1172,4.1987,0;2.7755,3.7356,0;2.5075,2.3366,0;2.5272,-1.4181,0;3.4783,-1.1091,0;5.7169,5.1141,0;2.7895,5.5762,0;1.6506,3.4322,0;6.9873,.2899,0;
Duplicates	CHEMBL5198311_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198311_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198311_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198311_t0.sdf