CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34647_m1_p7 (11137)

Formula C₃₄H₆₄ClN₂O₆S

MW 664.4

InChIKey OYSKUZDIHNKWLV-LERQQCSJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 108

Number_Heavy_Atoms 44

Number_Rings 2

Number_Bonds 109

Rotat_Bonds 26

Unbranched_Chain 15

Chiral_Centers 9

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 8.9

logP 6.9647

PSA 134.83

MR 189.18

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.84575

PM7_Total_Energy_ev -7625.05277

PM7_Electronic_Energy_ev -87653.12622

PM7_Dipole_Debye 27.48705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.712

PM7_LUMO_Energy_ev -3.817

PM7_COSMO_Area_square_ang 697.9

PM7_COSMO_Volue_cubic_ang 888.32

PM7_Electron_Affinity_ev 3.817

PM7_Ionization_Energy_ev 10.712

PM7_Energy_Gap_ev 6.895

PM7_Global_Hardness_ev 3.4475

PM7_Global_Softness_ev 0.290065264684554

PM7_Chemical_Potential_ev -7.2645

PM7_Electronigativity_ev 7.2645

PM7_Back_Donation_Energy_ev -0.861875

PM7_Electrophilicity_ev 7.6538013415518495

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(1~{S},2~{S})-2-chloro-1-[[(1~{R},2~{S},4~{R})-1-methyl-4-propyl-pyrrolidin-1-ium-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyl-tetrahydropyran-3-yl] hexadecanoate

SMILES C(=O)(C1CC(C[NH+]1C)CCC)NC(C2C(C(C(C(O2)SC)OC(=O)CCCCCCCCCCCCCCC)O)O)C(C)Cl

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](SC)O[C@@H]([C@@H]([C@@H]1O)O)[C@@H]([C@@H](Cl)C)NC(=O)[C@@H]1C[C@H](C[N@H+]1C)CCC

InChI 1/C34H63ClN2O6S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(38)42-32-30(40)29(39)31(43-34(32)44-5)28(24(3)35)36-33(41)26-22-25(20-7-2)23-37(26)4/h24-26,28-32,34,39-40H,6-23H2,1-5H3,(H,36,41)/p+1/fC34H64ClN2O6S/h36-37H/q+1

InChI_3D 1S/C34H63ClN2O6S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(38)42-32-30(40)29(39)31(43-34(32)44-5)28(24(3)35)36-33(41)26-22-25(20-7-2)23-37(26)4/h24-26,28-32,34,39-40H,6-23H2,1-5H3,(H,36,41)/p+1/t24-,25+,26-,28+,29+,30-,31+,32+,34+/m0/s1

AuxInfo 1/1/N:13,12,14,15,16,20,19,22,24,26,28,30,32,31,29,27,25,23,21,18,17,3,4,34,6,5,2,33,8,7,10,9,1,11,44,36,35,38,41,40,37,42,39,43/F:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;;s7;s7;s8;s9;;;;;;s2;s6;s12s18;s13;s17;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s31;s10;s14s33;s4s5s15;s1s33;d1;d2;s10s11;s7;s8;s2s9;s11s16;s34;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s36;s40;s41;s35;/rC:-1.9056,.241,0;-6.8438,2.3281,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-5.3661,.316,0;-4.468,-.1238,0;-5.4401,1.3133,0;-3.6354,.4395,0;-4.6075,1.8765,0;4.6683,-.7856,0;-12.9768,16.017,0;-2.1122,-2.9873,0;-.673,2.8406,0;-3.4406,3.5008,0;-7.2526,3.2407,0;2.7127,-.3666,0;3.6905,-.5761,0;-12.5679,15.1044,0;-7.6615,4.1533,0;-12.159,14.1918,0;-8.0704,5.0659,0;-11.7502,13.2792,0;-8.4792,5.9784,0;-11.3413,12.3666,0;-8.8881,6.891,0;-10.9324,11.454,0;-9.297,7.8036,0;-10.5236,10.5414,0;-9.7058,8.7162,0;-10.1147,9.6288,0;-2.9245,-1.1597,0;-2.5184,-2.0735,0;.5008,1.5426,0;-2.0108,-.7535,0;-2.7143,.8292,0;-7.4296,1.5177,0;-3.7009,1.4425,0;-7.1069,.4948,0;-5.4974,-1.539,0;-5.849,2.2259,0;-4.0241,2.6886,0;-3.4321,-2.4797,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-5.5037,-.1647,0;-4.1205,-.4833,0;-5.9249,1.1907,0;-3.1499,.5592,0;-4.9561,2.235,0;4.5636,-1.2745,0;4.773,-.2967,0;5.1572,-.8903,0;-13.4331,15.8125,0;-12.5205,16.2214,0;-13.1812,16.4733,0;-1.6553,-2.7842,0;-2.5691,-3.1903,0;-1.9091,-3.4442,0;-1.0438,2.5052,0;-.3021,3.1759,0;-1.0084,3.2114,0;-3.0345,3.209,0;-3.8466,3.7925,0;-3.1488,3.9068,0;-7.7089,3.0362,0;-6.7963,3.4451,0;2.8174,.1223,0;2.6079,-.8555,0;3.7952,-.0872,0;3.5857,-1.065,0;-12.1116,15.3088,0;-13.0242,14.8999,0;-8.1178,3.9488,0;-7.2052,4.3577,0;-11.7027,14.3962,0;-12.6153,13.9874,0;-8.5267,4.8614,0;-7.6141,5.2703,0;-11.2939,13.4836,0;-12.2065,13.0748,0;-8.9355,5.774,0;-8.0229,6.1829,0;-10.885,12.571,0;-11.7976,12.1622,0;-9.3444,6.6866,0;-8.4318,7.0955,0;-10.4761,11.6584,0;-11.3887,11.2496,0;-9.7533,7.5992,0;-8.8407,8.0081,0;-10.0673,10.7458,0;-10.9799,10.337,0;-10.1621,8.5118,0;-9.2495,8.9207,0;-9.6584,9.8333,0;-10.571,9.4244,0;-3.3814,-1.3628,0;-2.0615,-1.8704,0;-1.6064,-1.0476,0;-7.3999,.0896,0;-5.2943,-1.9959,0;.835,1.9145,0;

Duplicates ChEBI34647_m1_p7;ChEBI135866_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34647_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34647_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34647_m1_p7.sdf

Formula	C₃₄H₆₄ClN₂O₆S
MW	664.4
InChIKey	OYSKUZDIHNKWLV-LERQQCSJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	108
Number_Heavy_Atoms	44
Number_Rings	2
Number_Bonds	109
Rotat_Bonds	26
Unbranched_Chain	15
Chiral_Centers	9
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	8.9
logP	6.9647
PSA	134.83
MR	189.18
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.84575
PM7_Total_Energy_ev	-7625.05277
PM7_Electronic_Energy_ev	-87653.12622
PM7_Dipole_Debye	27.48705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.712
PM7_LUMO_Energy_ev	-3.817
PM7_COSMO_Area_square_ang	697.9
PM7_COSMO_Volue_cubic_ang	888.32
PM7_Electron_Affinity_ev	3.817
PM7_Ionization_Energy_ev	10.712
PM7_Energy_Gap_ev	6.895
PM7_Global_Hardness_ev	3.4475
PM7_Global_Softness_ev	0.290065264684554
PM7_Chemical_Potential_ev	-7.2645
PM7_Electronigativity_ev	7.2645
PM7_Back_Donation_Energy_ev	-0.861875
PM7_Electrophilicity_ev	7.6538013415518495
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(1~{S},2~{S})-2-chloro-1-[[(1~{R},2~{S},4~{R})-1-methyl-4-propyl-pyrrolidin-1-ium-2-carbonyl]amino]propyl]-4,5-dihydroxy-2-methylsulfanyl-tetrahydropyran-3-yl] hexadecanoate
SMILES	C(=O)(C1CC(C[NH+]1C)CCC)NC(C2C(C(C(C(O2)SC)OC(=O)CCCCCCCCCCCCCCC)O)O)C(C)Cl
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](SC)O[C@@H]([C@@H]([C@@H]1O)O)[C@@H]([C@@H](Cl)C)NC(=O)[C@@H]1C[C@H](C[N@H+]1C)CCC
InChI	1/C34H63ClN2O6S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(38)42-32-30(40)29(39)31(43-34(32)44-5)28(24(3)35)36-33(41)26-22-25(20-7-2)23-37(26)4/h24-26,28-32,34,39-40H,6-23H2,1-5H3,(H,36,41)/p+1/fC34H64ClN2O6S/h36-37H/q+1
InChI_3D	1S/C34H63ClN2O6S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(38)42-32-30(40)29(39)31(43-34(32)44-5)28(24(3)35)36-33(41)26-22-25(20-7-2)23-37(26)4/h24-26,28-32,34,39-40H,6-23H2,1-5H3,(H,36,41)/p+1/t24-,25+,26-,28+,29+,30-,31+,32+,34+/m0/s1
AuxInfo	1/1/N:13,12,14,15,16,20,19,22,24,26,28,30,32,31,29,27,25,23,21,18,17,3,4,34,6,5,2,33,8,7,10,9,1,11,44,36,35,38,41,40,37,42,39,43/F:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s3s4;;s7;s7;s8;s9;;;;;;s2;s6;s12s18;s13;s17;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30s31;s10;s14s33;s4s5s15;s1s33;d1;d2;s10s11;s7;s8;s2s9;s11s16;s34;s3;s3;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s36;s40;s41;s35;/rC:-1.9056,.241,0;-6.8438,2.3281,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-5.3661,.316,0;-4.468,-.1238,0;-5.4401,1.3133,0;-3.6354,.4395,0;-4.6075,1.8765,0;4.6683,-.7856,0;-12.9768,16.017,0;-2.1122,-2.9873,0;-.673,2.8406,0;-3.4406,3.5008,0;-7.2526,3.2407,0;2.7127,-.3666,0;3.6905,-.5761,0;-12.5679,15.1044,0;-7.6615,4.1533,0;-12.159,14.1918,0;-8.0704,5.0659,0;-11.7502,13.2792,0;-8.4792,5.9784,0;-11.3413,12.3666,0;-8.8881,6.891,0;-10.9324,11.454,0;-9.297,7.8036,0;-10.5236,10.5414,0;-9.7058,8.7162,0;-10.1147,9.6288,0;-2.9245,-1.1597,0;-2.5184,-2.0735,0;.5008,1.5426,0;-2.0108,-.7535,0;-2.7143,.8292,0;-7.4296,1.5177,0;-3.7009,1.4425,0;-7.1069,.4948,0;-5.4974,-1.539,0;-5.849,2.2259,0;-4.0241,2.6886,0;-3.4321,-2.4797,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-5.5037,-.1647,0;-4.1205,-.4833,0;-5.9249,1.1907,0;-3.1499,.5592,0;-4.9561,2.235,0;4.5636,-1.2745,0;4.773,-.2967,0;5.1572,-.8903,0;-13.4331,15.8125,0;-12.5205,16.2214,0;-13.1812,16.4733,0;-1.6553,-2.7842,0;-2.5691,-3.1903,0;-1.9091,-3.4442,0;-1.0438,2.5052,0;-.3021,3.1759,0;-1.0084,3.2114,0;-3.0345,3.209,0;-3.8466,3.7925,0;-3.1488,3.9068,0;-7.7089,3.0362,0;-6.7963,3.4451,0;2.8174,.1223,0;2.6079,-.8555,0;3.7952,-.0872,0;3.5857,-1.065,0;-12.1116,15.3088,0;-13.0242,14.8999,0;-8.1178,3.9488,0;-7.2052,4.3577,0;-11.7027,14.3962,0;-12.6153,13.9874,0;-8.5267,4.8614,0;-7.6141,5.2703,0;-11.2939,13.4836,0;-12.2065,13.0748,0;-8.9355,5.774,0;-8.0229,6.1829,0;-10.885,12.571,0;-11.7976,12.1622,0;-9.3444,6.6866,0;-8.4318,7.0955,0;-10.4761,11.6584,0;-11.3887,11.2496,0;-9.7533,7.5992,0;-8.8407,8.0081,0;-10.0673,10.7458,0;-10.9799,10.337,0;-10.1621,8.5118,0;-9.2495,8.9207,0;-9.6584,9.8333,0;-10.571,9.4244,0;-3.3814,-1.3628,0;-2.0615,-1.8704,0;-1.6064,-1.0476,0;-7.3999,.0896,0;-5.2943,-1.9959,0;.835,1.9145,0;
Duplicates	ChEBI34647_m1_p7;ChEBI135866_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34647_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34647_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34647_m1_p7.sdf