CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184164_s0_p0 (98894)

Formula C₂₉H₃₇N₃O₁₀S

MW 619.69

InChIKey SDVJPEMTFZUUKK-SPFYBDKCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 81

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -3.82

logP 3.3403

PSA 265.04

MR 160.36

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -408.84806

PM7_Total_Energy_ev -7751.44634

PM7_Electronic_Energy_ev -81536.22608

PM7_Dipole_Debye 3.24909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -0.384

PM7_COSMO_Area_square_ang 538.91

PM7_COSMO_Volue_cubic_ang 759.92

PM7_Electron_Affinity_ev 0.384

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 8.495

PM7_Global_Hardness_ev 4.2475

PM7_Global_Softness_ev 0.23543260741612712

PM7_Chemical_Potential_ev -4.6315

PM7_Electronigativity_ev 4.6315

PM7_Back_Donation_Energy_ev -1.061875

PM7_Electrophilicity_ev 2.5251079752795764

OPENEYE_Name (2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R},2~{S})-2-[3,5-dihydroxy-4-[(~{E})-3-methylbut-1-enyl]phenyl]-2-hydroxy-1-(4-hydroxyphenyl)ethyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1cc(ccc1C(C(c2cc(c(c(c2)O)C=CC(C)C)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O

Canonical_SMILES CC(/C=C/c1c(O)cc(cc1O)[C@@H]([C@@H](c1ccc(cc1)O)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)O)C

InChI 1/C29H37N3O10S/c1-15(2)3-8-19-22(34)11-17(12-23(19)35)26(39)27(16-4-6-18(33)7-5-16)43-14-21(28(40)31-13-25(37)38)32-24(36)10-9-20(30)29(41)42/h3-8,11-12,15,20-21,26-27,33-35,39H,9-10,13-14,30H2,1-2H3,(H,31,40)(H,32,36)(H,37,38)(H,41,42)/f/h31-32,37,41H

InChI_3D 1S/C29H37N3O10S/c1-15(2)3-8-19-22(34)11-17(12-23(19)35)26(39)27(16-4-6-18(33)7-5-16)43-14-21(28(40)31-13-25(37)38)32-24(36)10-9-20(30)29(41)42/h3-8,11-12,15,20-21,26-27,33-35,39H,9-10,13-14,30H2,1-2H3,(H,31,40)(H,32,36)(H,37,38)(H,41,42)/b8-3+/t20-,21-,26+,27-/m1/s1

AuxInfo 1/1/N:19,20,14,1,2,3,4,13,23,21,5,6,22,24,27,8,9,10,7,29,28,11,12,15,17,25,26,16,18,30,31,32,37,38,39,33,35,40,42,34,36,41,43/E:(1,2)(4,5)(6,7)(11,12)(22,23)(34,35)(37,38)(41,42)/F:19,20,14,1,2,3,4,13,23,21,5,6,22,24,27,8,9,10,7,29,28,11,12,15,17,25,26,16,18,30,31,32,37,38,39,33,40,35,42,34,41,36,43/E:(1,2)(4,5)(6,7)(11,12)(22,23)(34,35)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s7;w13;;;;;;;s15;s17;s21;;s9;s8s25;s14s19s20;s16s24;s18s23;s29;s16s22;s15s28;d15;d16;d17;d18;s10;s11;s12;s17;s18;s25;s24s26;s1;s2;s3;s4;s5;s6;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s30;s31;s32;s37;s38;s39;s40;s41;s42;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8653,-4.2513,0;-.8698,-4.2539,0;-.0001,-5.7552,0;;0,-3.75,0;0,2.0104,0;.8697,-5.2513,0;-.8743,-5.259,0;.0043,-6.7551,0;.8725,-7.2513,0;-4.5,-.134,0;-3,-2,0;-3.866,-4.5,0;-7.5,-1.134,0;1.8769,-8.2469,0;-.1231,-8.2557,0;-5.5,-.134,0;-3.866,-3.5,0;-6.5,-.134,0;-2,-1,0;0,-2,0;0,-1,0;.8769,-8.2513,0;-3,-1,0;-7.5,-.134,0;-8.5,-.134,0;-3.866,-2.5,0;-4,-1,0;-4,.7321,0;-2.134,-2.5,0;-3,-5,0;-8.366,-1.634,0;0,3.0104,0;1.7372,-5.7488,0;-1.7396,-5.7603,0;-4.7321,-5,0;-6.634,-1.634,0;-1,-2,0;-1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-4.0006,0;-1.3024,-4.0032,0;-.4276,-7.0071,0;1.3044,-6.9994,0;1.8747,-7.7469,0;1.8791,-8.7469,0;2.3769,-8.2447,0;-.1209,-8.7557,0;-.1253,-7.7557,0;-.6231,-8.2579,0;-5.5,-.634,0;-5.5,.366,0;-3.366,-3.5,0;-4.366,-3.5,0;-6.5,-.634,0;-6.5,.366,0;-2,-1.5,0;-2,-.5,0;.5,-2,0;.5,-1,0;.8791,-8.7513,0;-3,-.5,0;-7.5,.366,0;-8.75,-.567,0;-8.75,.299,0;-4.299,-2.25,0;-4.25,-1.433,0;-.433,3.2604,0;2.1694,-5.4975,0;-1.7388,-6.2603,0;-4.7321,-5.5,0;-6.634,-2.134,0;-1.25,-2.433,0;

Duplicates ChEBI184164_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184164_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184164_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184164_s0_p0.sdf

Formula	C₂₉H₃₇N₃O₁₀S
MW	619.69
InChIKey	SDVJPEMTFZUUKK-SPFYBDKCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	81
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-3.82
logP	3.3403
PSA	265.04
MR	160.36
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-408.84806
PM7_Total_Energy_ev	-7751.44634
PM7_Electronic_Energy_ev	-81536.22608
PM7_Dipole_Debye	3.24909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-0.384
PM7_COSMO_Area_square_ang	538.91
PM7_COSMO_Volue_cubic_ang	759.92
PM7_Electron_Affinity_ev	0.384
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	8.495
PM7_Global_Hardness_ev	4.2475
PM7_Global_Softness_ev	0.23543260741612712
PM7_Chemical_Potential_ev	-4.6315
PM7_Electronigativity_ev	4.6315
PM7_Back_Donation_Energy_ev	-1.061875
PM7_Electrophilicity_ev	2.5251079752795764
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R},2~{S})-2-[3,5-dihydroxy-4-[(~{E})-3-methylbut-1-enyl]phenyl]-2-hydroxy-1-(4-hydroxyphenyl)ethyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1cc(ccc1C(C(c2cc(c(c(c2)O)C=CC(C)C)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O
Canonical_SMILES	CC(/C=C/c1c(O)cc(cc1O)[C@@H]([C@@H](c1ccc(cc1)O)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)O)C
InChI	1/C29H37N3O10S/c1-15(2)3-8-19-22(34)11-17(12-23(19)35)26(39)27(16-4-6-18(33)7-5-16)43-14-21(28(40)31-13-25(37)38)32-24(36)10-9-20(30)29(41)42/h3-8,11-12,15,20-21,26-27,33-35,39H,9-10,13-14,30H2,1-2H3,(H,31,40)(H,32,36)(H,37,38)(H,41,42)/f/h31-32,37,41H
InChI_3D	1S/C29H37N3O10S/c1-15(2)3-8-19-22(34)11-17(12-23(19)35)26(39)27(16-4-6-18(33)7-5-16)43-14-21(28(40)31-13-25(37)38)32-24(36)10-9-20(30)29(41)42/h3-8,11-12,15,20-21,26-27,33-35,39H,9-10,13-14,30H2,1-2H3,(H,31,40)(H,32,36)(H,37,38)(H,41,42)/b8-3+/t20-,21-,26+,27-/m1/s1
AuxInfo	1/1/N:19,20,14,1,2,3,4,13,23,21,5,6,22,24,27,8,9,10,7,29,28,11,12,15,17,25,26,16,18,30,31,32,37,38,39,33,35,40,42,34,36,41,43/E:(1,2)(4,5)(6,7)(11,12)(22,23)(34,35)(37,38)(41,42)/F:19,20,14,1,2,3,4,13,23,21,5,6,22,24,27,8,9,10,7,29,28,11,12,15,17,25,26,16,18,30,31,32,37,38,39,33,40,35,42,34,41,36,43/E:(1,2)(4,5)(6,7)(11,12)(22,23)(34,35)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s7;w13;;;;;;;s15;s17;s21;;s9;s8s25;s14s19s20;s16s24;s18s23;s29;s16s22;s15s28;d15;d16;d17;d18;s10;s11;s12;s17;s18;s25;s24s26;s1;s2;s3;s4;s5;s6;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s30;s31;s32;s37;s38;s39;s40;s41;s42;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8653,-4.2513,0;-.8698,-4.2539,0;-.0001,-5.7552,0;;0,-3.75,0;0,2.0104,0;.8697,-5.2513,0;-.8743,-5.259,0;.0043,-6.7551,0;.8725,-7.2513,0;-4.5,-.134,0;-3,-2,0;-3.866,-4.5,0;-7.5,-1.134,0;1.8769,-8.2469,0;-.1231,-8.2557,0;-5.5,-.134,0;-3.866,-3.5,0;-6.5,-.134,0;-2,-1,0;0,-2,0;0,-1,0;.8769,-8.2513,0;-3,-1,0;-7.5,-.134,0;-8.5,-.134,0;-3.866,-2.5,0;-4,-1,0;-4,.7321,0;-2.134,-2.5,0;-3,-5,0;-8.366,-1.634,0;0,3.0104,0;1.7372,-5.7488,0;-1.7396,-5.7603,0;-4.7321,-5,0;-6.634,-1.634,0;-1,-2,0;-1,-1,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-4.0006,0;-1.3024,-4.0032,0;-.4276,-7.0071,0;1.3044,-6.9994,0;1.8747,-7.7469,0;1.8791,-8.7469,0;2.3769,-8.2447,0;-.1209,-8.7557,0;-.1253,-7.7557,0;-.6231,-8.2579,0;-5.5,-.634,0;-5.5,.366,0;-3.366,-3.5,0;-4.366,-3.5,0;-6.5,-.634,0;-6.5,.366,0;-2,-1.5,0;-2,-.5,0;.5,-2,0;.5,-1,0;.8791,-8.7513,0;-3,-.5,0;-7.5,.366,0;-8.75,-.567,0;-8.75,.299,0;-4.299,-2.25,0;-4.25,-1.433,0;-.433,3.2604,0;2.1694,-5.4975,0;-1.7388,-6.2603,0;-4.7321,-5.5,0;-6.634,-2.134,0;-1.25,-2.433,0;
Duplicates	ChEBI184164_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184164_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184164_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184164_s0_p0.sdf