CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193935_s0_p0 (107280)

Formula C₂₈H₃₈N₄O₁₄S₂

MW 718.75

InChIKey GOHLMBHZKWPJQG-RCHPLJJXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 48

Number_Rings 2

Number_Bonds 87

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 18

HB_Donor 8

HB_Acceptor 12

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -4.75

logP 3.1628

PSA 314.81

MR 167.088

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -584.77632

PM7_Total_Energy_ev -9186.48963

PM7_Electronic_Energy_ev -103183.2158

PM7_Dipole_Debye 7.64367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.574

PM7_LUMO_Energy_ev -0.552

PM7_COSMO_Area_square_ang 571.42

PM7_COSMO_Volue_cubic_ang 807.94

PM7_Electron_Affinity_ev 0.552

PM7_Ionization_Energy_ev 9.574

PM7_Energy_Gap_ev 9.022

PM7_Global_Hardness_ev 4.511

PM7_Global_Softness_ev 0.22168033695411218

PM7_Chemical_Potential_ev -5.063

PM7_Electronigativity_ev 5.063

PM7_Back_Donation_Energy_ev -1.12775

PM7_Electrophilicity_ev 2.8412734426956328

OPENEYE_Name (2~{S},3~{S})-2-[[(2~{R})-2-[[(2~{S},3~{R})-2-[[(2~{S})-2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-hydroxy-butanoic acid

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C(C)O)Cc2ccc(cc2)OS(=O)(=O)O)C(C)CC)N)OS(=O)(=O)O

Canonical_SMILES CC[C@H]([C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](O)C)Cc1ccc(cc1)OS(=O)(=O)O)NC(=O)[C@H](Cc1ccc(cc1)OS(=O)(=O)O)N)C

InChI 1/C28H38N4O14S2/c1-4-15(2)23(31-25(34)21(29)13-17-5-9-19(10-6-17)45-47(39,40)41)27(36)30-22(26(35)32-24(16(3)33)28(37)38)14-18-7-11-20(12-8-18)46-48(42,43)44/h5-12,15-16,21-24,33H,4,13-14,29H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)(H,37,38)(H,39,40,41)(H,42,43,44)/f/h30-32,37,39,42H

InChI_3D 1S/C28H38N4O14S2/c1-4-15(2)23(31-25(34)21(29)13-17-5-9-19(10-6-17)45-47(39,40)41)27(36)30-22(26(35)32-24(16(3)33)28(37)38)14-18-7-11-20(12-8-18)46-48(42,43)44/h5-12,15-16,21-24,33H,4,13-14,29H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)(H,37,38)(H,39,40,41)(H,42,43,44)/t15-,16+,21+,22-,23+,24+/m1/s1

AuxInfo 1/1/N:17,18,19,22,1,2,3,4,5,6,7,8,20,21,27,28,9,10,11,12,23,25,24,26,13,15,14,16,29,31,30,32,42,33,35,34,36,41,37,38,43,39,40,44,45,46,47,48/E:(5,6)(7,8)(9,10)(11,12)(37,38)(39,40,41)(42,43,44)/F:17,18,19,22,1,2,3,4,5,6,7,8,20,21,27,28,9,10,11,12,23,25,24,26,13,15,14,16,29,31,30,32,42,33,35,34,41,36,43,37,38,44,39,40,45,46,47,48/E:(5,6)(7,8)(9,10)(11,12)(40,41)(43,44)/CRV:47.6,48.6/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;;;s9;s10;s17;s13s20;s14;s15s21;s16;s18s22s24;s19s26;s23;s13s24;s14s25;s15s26;d13;d14;d15;d16;;;;;s16;s28;;;s11;s12;d37d38s43s45;d39d40s44s46;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s29;s30;s31;s32;s41;s42;s43;s44;/rC:-.8675,.4975,0;.8675,.4975,0;2.4985,-7.8635,0;4.2335,-7.8635,0;-.8675,1.5027,0;.8675,1.5027,0;2.4985,-8.8687,0;4.2335,-8.8687,0;;3.366,-7.366,0;0,2.0104,0;3.366,-9.3764,0;0,-3,0;1.866,-4.5,0;4.366,-5.366,0;6.866,-4.5,0;-2.134,-4.5,0;-.134,-5.5,0;5.866,-2.5,0;0,-1,0;3.366,-6.366,0;-1.134,-4.5,0;0,-2,0;.866,-4.5,0;3.366,-5.366,0;5.866,-4.5,0;-.134,-4.5,0;5.866,-3.5,0;-1,-2,0;.866,-3.5,0;2.366,-5.366,0;4.866,-4.5,0;-.866,-3.5,0;2.366,-3.634,0;4.866,-6.2321,0;7.366,-3.634,0;-1.366,3.3944,0;-.366,5.1264,0;2,-10.7604,0;3,-12.4925,0;7.366,-5.366,0;4.866,-3.5,0;-1.7321,4.7604,0;1.634,-12.1264,0;0,3.7604,0;3.366,-11.1264,0;-.866,4.2604,0;2.5,-11.6264,0;-1.3001,.2469,0;1.3001,.2469,0;2.0659,-7.6129,0;4.6662,-7.6129,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0648,-9.1174,0;4.6673,-9.1174,0;-2.134,-5,0;-2.134,-4,0;-2.634,-4.5,0;.366,-5.5,0;-.634,-5.5,0;-.134,-6,0;6.366,-2.5,0;5.366,-2.5,0;5.866,-2,0;.5,-1,0;-.5,-1,0;3.866,-6.366,0;2.866,-6.366,0;-1.134,-4,0;-1.134,-5,0;.5,-2,0;.866,-5,0;3.366,-4.866,0;5.866,-5,0;-.134,-4,0;6.366,-3.5,0;-1.25,-2.433,0;-1.25,-1.567,0;1.299,-3.25,0;2.116,-5.799,0;4.616,-4.067,0;7.866,-5.366,0;4.616,-3.067,0;-2.1651,4.5104,0;1.201,-11.8764,0;

Duplicates ChEBI193935_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193935_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193935_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193935_s0_p0.sdf

Formula	C₂₈H₃₈N₄O₁₄S₂
MW	718.75
InChIKey	GOHLMBHZKWPJQG-RCHPLJJXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	48
Number_Rings	2
Number_Bonds	87
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	18
HB_Donor	8
HB_Acceptor	12
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-4.75
logP	3.1628
PSA	314.81
MR	167.088
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-584.77632
PM7_Total_Energy_ev	-9186.48963
PM7_Electronic_Energy_ev	-103183.2158
PM7_Dipole_Debye	7.64367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.574
PM7_LUMO_Energy_ev	-0.552
PM7_COSMO_Area_square_ang	571.42
PM7_COSMO_Volue_cubic_ang	807.94
PM7_Electron_Affinity_ev	0.552
PM7_Ionization_Energy_ev	9.574
PM7_Energy_Gap_ev	9.022
PM7_Global_Hardness_ev	4.511
PM7_Global_Softness_ev	0.22168033695411218
PM7_Chemical_Potential_ev	-5.063
PM7_Electronigativity_ev	5.063
PM7_Back_Donation_Energy_ev	-1.12775
PM7_Electrophilicity_ev	2.8412734426956328
OPENEYE_Name	(2~{S},3~{S})-2-[[(2~{R})-2-[[(2~{S},3~{R})-2-[[(2~{S})-2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-hydroxy-butanoic acid
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C(C)O)Cc2ccc(cc2)OS(=O)(=O)O)C(C)CC)N)OS(=O)(=O)O
Canonical_SMILES	CC[C@H]([C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](O)C)Cc1ccc(cc1)OS(=O)(=O)O)NC(=O)[C@H](Cc1ccc(cc1)OS(=O)(=O)O)N)C
InChI	1/C28H38N4O14S2/c1-4-15(2)23(31-25(34)21(29)13-17-5-9-19(10-6-17)45-47(39,40)41)27(36)30-22(26(35)32-24(16(3)33)28(37)38)14-18-7-11-20(12-8-18)46-48(42,43)44/h5-12,15-16,21-24,33H,4,13-14,29H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)(H,37,38)(H,39,40,41)(H,42,43,44)/f/h30-32,37,39,42H
InChI_3D	1S/C28H38N4O14S2/c1-4-15(2)23(31-25(34)21(29)13-17-5-9-19(10-6-17)45-47(39,40)41)27(36)30-22(26(35)32-24(16(3)33)28(37)38)14-18-7-11-20(12-8-18)46-48(42,43)44/h5-12,15-16,21-24,33H,4,13-14,29H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)(H,37,38)(H,39,40,41)(H,42,43,44)/t15-,16+,21+,22-,23+,24+/m1/s1
AuxInfo	1/1/N:17,18,19,22,1,2,3,4,5,6,7,8,20,21,27,28,9,10,11,12,23,25,24,26,13,15,14,16,29,31,30,32,42,33,35,34,36,41,37,38,43,39,40,44,45,46,47,48/E:(5,6)(7,8)(9,10)(11,12)(37,38)(39,40,41)(42,43,44)/F:17,18,19,22,1,2,3,4,5,6,7,8,20,21,27,28,9,10,11,12,23,25,24,26,13,15,14,16,29,31,30,32,42,33,35,34,41,36,43,37,38,44,39,40,45,46,47,48/E:(5,6)(7,8)(9,10)(11,12)(40,41)(43,44)/CRV:47.6,48.6/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;;;s9;s10;s17;s13s20;s14;s15s21;s16;s18s22s24;s19s26;s23;s13s24;s14s25;s15s26;d13;d14;d15;d16;;;;;s16;s28;;;s11;s12;d37d38s43s45;d39d40s44s46;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s29;s30;s31;s32;s41;s42;s43;s44;/rC:-.8675,.4975,0;.8675,.4975,0;2.4985,-7.8635,0;4.2335,-7.8635,0;-.8675,1.5027,0;.8675,1.5027,0;2.4985,-8.8687,0;4.2335,-8.8687,0;;3.366,-7.366,0;0,2.0104,0;3.366,-9.3764,0;0,-3,0;1.866,-4.5,0;4.366,-5.366,0;6.866,-4.5,0;-2.134,-4.5,0;-.134,-5.5,0;5.866,-2.5,0;0,-1,0;3.366,-6.366,0;-1.134,-4.5,0;0,-2,0;.866,-4.5,0;3.366,-5.366,0;5.866,-4.5,0;-.134,-4.5,0;5.866,-3.5,0;-1,-2,0;.866,-3.5,0;2.366,-5.366,0;4.866,-4.5,0;-.866,-3.5,0;2.366,-3.634,0;4.866,-6.2321,0;7.366,-3.634,0;-1.366,3.3944,0;-.366,5.1264,0;2,-10.7604,0;3,-12.4925,0;7.366,-5.366,0;4.866,-3.5,0;-1.7321,4.7604,0;1.634,-12.1264,0;0,3.7604,0;3.366,-11.1264,0;-.866,4.2604,0;2.5,-11.6264,0;-1.3001,.2469,0;1.3001,.2469,0;2.0659,-7.6129,0;4.6662,-7.6129,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.0648,-9.1174,0;4.6673,-9.1174,0;-2.134,-5,0;-2.134,-4,0;-2.634,-4.5,0;.366,-5.5,0;-.634,-5.5,0;-.134,-6,0;6.366,-2.5,0;5.366,-2.5,0;5.866,-2,0;.5,-1,0;-.5,-1,0;3.866,-6.366,0;2.866,-6.366,0;-1.134,-4,0;-1.134,-5,0;.5,-2,0;.866,-5,0;3.366,-4.866,0;5.866,-5,0;-.134,-4,0;6.366,-3.5,0;-1.25,-2.433,0;-1.25,-1.567,0;1.299,-3.25,0;2.116,-5.799,0;4.616,-4.067,0;7.866,-5.366,0;4.616,-3.067,0;-2.1651,4.5104,0;1.201,-11.8764,0;
Duplicates	ChEBI193935_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193935_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193935_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193935_s0_p0.sdf