CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191136 (104996)

Formula C₂₄H₂₅Cl₂NO₈

MW 526.37

InChIKey IFPBIAXQORQOIY-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.57

logP 2.9208

PSA 136.76

MR 125.635

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -302.81671

PM7_Total_Energy_ev -6367.68859

PM7_Electronic_Energy_ev -56267.87936

PM7_Dipole_Debye 2.4462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.505

PM7_LUMO_Energy_ev -0.648

PM7_COSMO_Area_square_ang 472.53

PM7_COSMO_Volue_cubic_ang 573.81

PM7_Electron_Affinity_ev 0.648

PM7_Ionization_Energy_ev 9.505

PM7_Energy_Gap_ev 8.857

PM7_Global_Hardness_ev 4.4285

PM7_Global_Softness_ev 0.2258100937111889

PM7_Chemical_Potential_ev -5.0765

PM7_Electronigativity_ev 5.0765

PM7_Back_Donation_Energy_ev -1.107125

PM7_Electrophilicity_ev 2.9096592807948514

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-6-[[(1~{S},4~{S})-4-(3,4-dichlorophenyl)tetralin-1-yl]-methyl-carbamoyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1ccc2c(c1)C(CCC2N(C(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O)C)c4ccc(c(c4)Cl)Cl

Canonical_SMILES OC(=O)[C@H]1O[C@@H](OC(=O)N([C@H]2CC[C@H](c3c2cccc3)c2ccc(c(c2)Cl)Cl)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C24H25Cl2NO8/c1-27(24(33)35-23-20(30)18(28)19(29)21(34-23)22(31)32)17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(25)16(26)10-11/h2-6,8,10,12,17-21,23,28-30H,7,9H2,1H3,(H,31,32)/f/h31H

InChI_3D 1S/C24H25Cl2NO8/c1-27(24(33)35-23-20(30)18(28)19(29)21(34-23)22(31)32)17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(25)16(26)10-11/h2-6,8,10,12,17-21,23,28-30H,7,9H2,1H3,(H,31,32)/t12-,17-,18-,19-,20+,21-,23-/m0/s1

AuxInfo 1/1/N:24,1,2,3,4,5,15,6,16,7,8,17,9,10,11,12,18,21,20,22,19,13,23,14,34,35,25,31,30,32,26,29,27,28,33/E:(31,32)/F:24,1,2,3,4,5,15,6,16,7,8,17,9,10,11,12,18,21,20,22,19,13,23,14,34,35,25,31,30,32,29,26,27,28,33/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s5d7;d3;d4s9;s6;s7d11;;;;s15;s8s9s15;s10s16;s13;s19;s20;s21;s22;;s14s18s24;d13;d14;s19s23;s13;s20;s21;s22;s14s23;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s29;s30;s31;s32;/rC:5.2577,5.9353,0;4.388,6.4402,0;5.2525,4.9348,0;3.5131,5.9446,0;4.3343,1.0216,0;4.6706,.0798,0;5.9668,1.6096,0;4.9774,1.7874,0;4.3856,4.433,0;3.5165,4.9391,0;5.6599,-.098,0;6.313,.666,0;-2.5903,1.1954,0;.5734,3.2096,0;3.5112,2.9313,0;2.6421,3.4374,0;4.3819,3.433,0;2.6438,4.4451,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.2794,4.9165,0;.9192,4.1479,0;-3.2346,1.9602,0;-.412,3.0398,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;5.9961,-1.0398,0;7.2973,.4892,0;5.6917,6.1836,0;4.3906,6.9402,0;5.685,4.6839,0;3.0806,6.1956,0;3.8422,1.11,0;4.3474,-.3017,0;6.2883,1.9926,0;3.1887,2.5492,0;3.8319,2.5477,0;2.1499,3.5253,0;2.4697,2.968,0;4.8745,3.5184,0;2.4757,4.916,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;.6637,5.2364,0;-.1049,4.5966,0;-.0405,5.3008,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI191136

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191136.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191136.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191136.sdf

Formula	C₂₄H₂₅Cl₂NO₈
MW	526.37
InChIKey	IFPBIAXQORQOIY-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.57
logP	2.9208
PSA	136.76
MR	125.635
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-302.81671
PM7_Total_Energy_ev	-6367.68859
PM7_Electronic_Energy_ev	-56267.87936
PM7_Dipole_Debye	2.4462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.505
PM7_LUMO_Energy_ev	-0.648
PM7_COSMO_Area_square_ang	472.53
PM7_COSMO_Volue_cubic_ang	573.81
PM7_Electron_Affinity_ev	0.648
PM7_Ionization_Energy_ev	9.505
PM7_Energy_Gap_ev	8.857
PM7_Global_Hardness_ev	4.4285
PM7_Global_Softness_ev	0.2258100937111889
PM7_Chemical_Potential_ev	-5.0765
PM7_Electronigativity_ev	5.0765
PM7_Back_Donation_Energy_ev	-1.107125
PM7_Electrophilicity_ev	2.9096592807948514
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[[(1~{S},4~{S})-4-(3,4-dichlorophenyl)tetralin-1-yl]-methyl-carbamoyl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1ccc2c(c1)C(CCC2N(C(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O)C)c4ccc(c(c4)Cl)Cl
Canonical_SMILES	OC(=O)[C@H]1O[C@@H](OC(=O)N([C@H]2CC[C@H](c3c2cccc3)c2ccc(c(c2)Cl)Cl)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C24H25Cl2NO8/c1-27(24(33)35-23-20(30)18(28)19(29)21(34-23)22(31)32)17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(25)16(26)10-11/h2-6,8,10,12,17-21,23,28-30H,7,9H2,1H3,(H,31,32)/f/h31H
InChI_3D	1S/C24H25Cl2NO8/c1-27(24(33)35-23-20(30)18(28)19(29)21(34-23)22(31)32)17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(25)16(26)10-11/h2-6,8,10,12,17-21,23,28-30H,7,9H2,1H3,(H,31,32)/t12-,17-,18-,19-,20+,21-,23-/m0/s1
AuxInfo	1/1/N:24,1,2,3,4,5,15,6,16,7,8,17,9,10,11,12,18,21,20,22,19,13,23,14,34,35,25,31,30,32,26,29,27,28,33/E:(31,32)/F:24,1,2,3,4,5,15,6,16,7,8,17,9,10,11,12,18,21,20,22,19,13,23,14,34,35,25,31,30,32,29,26,27,28,33/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s5d7;d3;d4s9;s6;s7d11;;;;s15;s8s9s15;s10s16;s13;s19;s20;s21;s22;;s14s18s24;d13;d14;s19s23;s13;s20;s21;s22;s14s23;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s29;s30;s31;s32;/rC:5.2577,5.9353,0;4.388,6.4402,0;5.2525,4.9348,0;3.5131,5.9446,0;4.3343,1.0216,0;4.6706,.0798,0;5.9668,1.6096,0;4.9774,1.7874,0;4.3856,4.433,0;3.5165,4.9391,0;5.6599,-.098,0;6.313,.666,0;-2.5903,1.1954,0;.5734,3.2096,0;3.5112,2.9313,0;2.6421,3.4374,0;4.3819,3.433,0;2.6438,4.4451,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.2794,4.9165,0;.9192,4.1479,0;-3.2346,1.9602,0;-.412,3.0398,0;0,2.0104,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;5.9961,-1.0398,0;7.2973,.4892,0;5.6917,6.1836,0;4.3906,6.9402,0;5.685,4.6839,0;3.0806,6.1956,0;3.8422,1.11,0;4.3474,-.3017,0;6.2883,1.9926,0;3.1887,2.5492,0;3.8319,2.5477,0;2.1499,3.5253,0;2.4697,2.968,0;4.8745,3.5184,0;2.4757,4.916,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;.6637,5.2364,0;-.1049,4.5966,0;-.0405,5.3008,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI191136
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191136.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191136.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191136.sdf