CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185716_s0_p7 (100312)

Formula C₃₀H₄₉N₃O₁₀S

MW 643.79

InChIKey NQVXHXBSCJHHMO-YAYSOSDVNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 96

Number_Heavy_Atoms 44

Number_Rings 1

Number_Bonds 96

Rotat_Bonds 31

Unbranched_Chain 6

Chiral_Centers 7

ONatoms 13

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -0.2

logP 1.9505

PSA 263.5

MR 168.935

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -538.54775

PM7_Total_Energy_ev -8040.21689

PM7_Electronic_Energy_ev -85645.599

PM7_Dipole_Debye 39.36392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.402

PM7_LUMO_Energy_ev 2.233

PM7_COSMO_Area_square_ang 622.2

PM7_COSMO_Volue_cubic_ang 813.63

PM7_Electron_Affinity_ev -2.233

PM7_Ionization_Energy_ev 3.402

PM7_Energy_Gap_ev 5.635

PM7_Global_Hardness_ev 2.8175

PM7_Global_Softness_ev 0.354924578527063

PM7_Chemical_Potential_ev -0.5845

PM7_Electronigativity_ev 0.5845

PM7_Back_Donation_Energy_ev -0.704375

PM7_Electrophilicity_ev 0.060628260869565215

OPENEYE_Name 7-[(1~{R},2~{S},3~{R},5~{R})-3-[(2~{S})-2-[[(4~{R})-4-azaniumyl-4-carboxylato-butanoyl]amino]-3-(carboxylatomethylamino)-3-oxo-propyl]sulfanyl-5-hydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate

SMILES C(=CC(CCCCC)O)C1C(C(CC1SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O)CCCCCCC(=O)[O-]

Canonical_SMILES CCCCC[C@@H](/C=C/[C@@H]1[C@H](SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+])C[C@H]([C@@H]1CCCCCCC(=O)O)O)O

InChI 1/C30H51N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h12-13,19-25,34-35H,2-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-2/fC30H49N3O10S/h31-33H/q-2

InChI_3D 1S/C30H51N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h12-13,19-25,34-35H,2-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p+1/b13-12+/t19-,20+,21-,22+,23+,24+,25+/m0/s1

AuxInfo 1/1/N:13,18,22,24,23,25,21,20,26,17,15,2,1,19,14,8,16,27,28,10,9,30,29,11,12,3,5,6,4,7,31,32,33,43,42,34,36,39,37,40,35,38,41,44/E:(37,38)(39,40)(42,43)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s9;s8s10;s8s9;;s3;s5;s6;s10;s13;s14;s15;s17;s18;s20;s21s23;s22;s25;;s2s26;s4s27;s7s19;s30;s4s16;s3s29;d3;d4;d5;d6;d7;s5;s6;s7;s11;s28;s12s27;s1;s2;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;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;s29;s30;s31;s31;s32;s33;s42;s43;s31;/rC:-.82,-1.7406,0;-1.6296,-2.3276,0;-5.7536,-1.9718,0;-5.1408,.3426,0;7.5782,-1.6229,0;-6.9476,2.2753,0;-8.0888,-4.1041,0;-.5007,1.5426,0;-1.0014,0,0;;.3117,.9519,0;-1.3079,.9519,0;-1.0077,-8.2953,0;-6.6674,-2.378,0;6.6003,-1.4135,0;-6.5414,1.3615,0;1.7112,-.3665,0;-1.1113,-7.3007,0;-7.5812,-2.7842,0;5.6225,-1.2041,0;2.689,-.5759,0;-1.215,-6.3061,0;4.6447,-.9947,0;3.6669,-.7853,0;-1.3186,-5.3115,0;-1.4223,-4.3169,0;-3.8209,-.165,0;-1.5259,-3.3223,0;-4.7347,-.5712,0;-7.175,-3.698,0;-6.7689,-4.6118,0;-6.1353,.4477,0;-5.6485,-.9774,0;-4.945,-2.5601,0;-4.5525,1.1512,0;7.8857,-2.5744,0;-6.3593,3.084,0;-8.8975,-3.5158,0;8.2484,-.8808,0;-7.9421,2.3805,0;-8.194,-5.0986,0;1.1882,2.4666,0;-2.5205,-3.4259,0;-2.9071,.2411,0;-.3634,-1.9443,0;-2.0861,-2.1239,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.4907,-.1031,0;-.0526,-.4972,0;.7681,.7478,0;-1.5585,1.3846,0;-.5104,-8.2435,0;-1.505,-8.3472,0;-.9558,-8.7926,0;-6.4643,-2.8349,0;-6.8705,-1.9211,0;6.4956,-1.9024,0;6.705,-.9246,0;-6.0845,1.5646,0;-6.9983,1.1585,0;1.8159,.1225,0;1.6065,-.8554,0;-1.6086,-7.3525,0;-.614,-7.2489,0;-7.7843,-2.3273,0;-8.0381,-2.9872,0;5.5178,-1.693,0;5.7272,-.7152,0;2.7937,-.0869,0;2.5843,-1.0648,0;-1.7123,-6.3579,0;-.7177,-6.2543,0;4.54,-1.4836,0;4.7494,-.5058,0;3.7716,-.2963,0;3.5622,-1.2742,0;-1.8159,-5.3633,0;-.8213,-5.2597,0;-1.9196,-4.3687,0;-.9249,-4.265,0;-4.0239,.2919,0;-3.6178,-.6219,0;-1.0286,-3.2704,0;-4.5316,-1.0281,0;-6.7181,-3.4949,0;-6.312,-4.4087,0;-7.2258,-4.8148,0;-6.4294,.0434,0;-6.0528,-.6832,0;1.6882,2.4661,0;-2.8141,-3.0211,0;-6.5658,-5.0687,0;

Duplicates ChEBI185716_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185716_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185716_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185716_s0_p7.sdf

Formula	C₃₀H₄₉N₃O₁₀S
MW	643.79
InChIKey	NQVXHXBSCJHHMO-YAYSOSDVNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	96
Number_Heavy_Atoms	44
Number_Rings	1
Number_Bonds	96
Rotat_Bonds	31
Unbranched_Chain	6
Chiral_Centers	7
ONatoms	13
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-0.2
logP	1.9505
PSA	263.5
MR	168.935
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-538.54775
PM7_Total_Energy_ev	-8040.21689
PM7_Electronic_Energy_ev	-85645.599
PM7_Dipole_Debye	39.36392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.402
PM7_LUMO_Energy_ev	2.233
PM7_COSMO_Area_square_ang	622.2
PM7_COSMO_Volue_cubic_ang	813.63
PM7_Electron_Affinity_ev	-2.233
PM7_Ionization_Energy_ev	3.402
PM7_Energy_Gap_ev	5.635
PM7_Global_Hardness_ev	2.8175
PM7_Global_Softness_ev	0.354924578527063
PM7_Chemical_Potential_ev	-0.5845
PM7_Electronigativity_ev	0.5845
PM7_Back_Donation_Energy_ev	-0.704375
PM7_Electrophilicity_ev	0.060628260869565215
OPENEYE_Name	7-[(1~{R},2~{S},3~{R},5~{R})-3-[(2~{S})-2-[[(4~{R})-4-azaniumyl-4-carboxylato-butanoyl]amino]-3-(carboxylatomethylamino)-3-oxo-propyl]sulfanyl-5-hydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]cyclopentyl]heptanoate
SMILES	C(=CC(CCCCC)O)C1C(C(CC1SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O)CCCCCCC(=O)[O-]
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@@H]1[C@H](SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+])C[C@H]([C@@H]1CCCCCCC(=O)O)O)O
InChI	1/C30H51N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h12-13,19-25,34-35H,2-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-2/fC30H49N3O10S/h31-33H/q-2
InChI_3D	1S/C30H51N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h12-13,19-25,34-35H,2-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p+1/b13-12+/t19-,20+,21-,22+,23+,24+,25+/m0/s1
AuxInfo	1/1/N:13,18,22,24,23,25,21,20,26,17,15,2,1,19,14,8,16,27,28,10,9,30,29,11,12,3,5,6,4,7,31,32,33,43,42,34,36,39,37,40,35,38,41,44/E:(37,38)(39,40)(42,43)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s9;s8s10;s8s9;;s3;s5;s6;s10;s13;s14;s15;s17;s18;s20;s21s23;s22;s25;;s2s26;s4s27;s7s19;s30;s4s16;s3s29;d3;d4;d5;d6;d7;s5;s6;s7;s11;s28;s12s27;s1;s2;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;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;s29;s30;s31;s31;s32;s33;s42;s43;s31;/rC:-.82,-1.7406,0;-1.6296,-2.3276,0;-5.7536,-1.9718,0;-5.1408,.3426,0;7.5782,-1.6229,0;-6.9476,2.2753,0;-8.0888,-4.1041,0;-.5007,1.5426,0;-1.0014,0,0;;.3117,.9519,0;-1.3079,.9519,0;-1.0077,-8.2953,0;-6.6674,-2.378,0;6.6003,-1.4135,0;-6.5414,1.3615,0;1.7112,-.3665,0;-1.1113,-7.3007,0;-7.5812,-2.7842,0;5.6225,-1.2041,0;2.689,-.5759,0;-1.215,-6.3061,0;4.6447,-.9947,0;3.6669,-.7853,0;-1.3186,-5.3115,0;-1.4223,-4.3169,0;-3.8209,-.165,0;-1.5259,-3.3223,0;-4.7347,-.5712,0;-7.175,-3.698,0;-6.7689,-4.6118,0;-6.1353,.4477,0;-5.6485,-.9774,0;-4.945,-2.5601,0;-4.5525,1.1512,0;7.8857,-2.5744,0;-6.3593,3.084,0;-8.8975,-3.5158,0;8.2484,-.8808,0;-7.9421,2.3805,0;-8.194,-5.0986,0;1.1882,2.4666,0;-2.5205,-3.4259,0;-2.9071,.2411,0;-.3634,-1.9443,0;-2.0861,-2.1239,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.4907,-.1031,0;-.0526,-.4972,0;.7681,.7478,0;-1.5585,1.3846,0;-.5104,-8.2435,0;-1.505,-8.3472,0;-.9558,-8.7926,0;-6.4643,-2.8349,0;-6.8705,-1.9211,0;6.4956,-1.9024,0;6.705,-.9246,0;-6.0845,1.5646,0;-6.9983,1.1585,0;1.8159,.1225,0;1.6065,-.8554,0;-1.6086,-7.3525,0;-.614,-7.2489,0;-7.7843,-2.3273,0;-8.0381,-2.9872,0;5.5178,-1.693,0;5.7272,-.7152,0;2.7937,-.0869,0;2.5843,-1.0648,0;-1.7123,-6.3579,0;-.7177,-6.2543,0;4.54,-1.4836,0;4.7494,-.5058,0;3.7716,-.2963,0;3.5622,-1.2742,0;-1.8159,-5.3633,0;-.8213,-5.2597,0;-1.9196,-4.3687,0;-.9249,-4.265,0;-4.0239,.2919,0;-3.6178,-.6219,0;-1.0286,-3.2704,0;-4.5316,-1.0281,0;-6.7181,-3.4949,0;-6.312,-4.4087,0;-7.2258,-4.8148,0;-6.4294,.0434,0;-6.0528,-.6832,0;1.6882,2.4661,0;-2.8141,-3.0211,0;-6.5658,-5.0687,0;
Duplicates	ChEBI185716_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185716_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185716_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185716_s0_p7.sdf