CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193935_s0_p7 (107281)

Formula C₂₈H₃₆N₄O₁₄S₂

MW 716.73

InChIKey GOHLMBHZKWPJQG-UYXIGPQZNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 87

Number_Heavy_Atoms 48

Number_Rings 2

Number_Bonds 88

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 18

HB_Donor 8

HB_Acceptor 12

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 18

Lipinski_Violations 2

XLogP3 0

XLogP -5.71

logP 1.7457

PSA 316.43

MR 168.345

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -641.45804

PM7_Total_Energy_ev -9162.6685

PM7_Electronic_Energy_ev -94875.26143

PM7_Dipole_Debye 14.12024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.403

PM7_LUMO_Energy_ev 2.318

PM7_COSMO_Area_square_ang 607.22

PM7_COSMO_Volue_cubic_ang 797.81

PM7_Electron_Affinity_ev -2.318

PM7_Ionization_Energy_ev 4.403

PM7_Energy_Gap_ev 6.721

PM7_Global_Hardness_ev 3.3605

PM7_Global_Softness_ev 0.29757476565987206

PM7_Chemical_Potential_ev -1.0425

PM7_Electronigativity_ev 1.0425

PM7_Back_Donation_Energy_ev -0.840125

PM7_Electrophilicity_ev 0.16170305758071715

OPENEYE_Name (2~{S},3~{S})-2-[[(2~{R})-2-[[(2~{S},3~{R})-2-[[(2~{S})-2-azaniumyl-3-(4-sulfonatooxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-sulfonatooxyphenyl)propanoyl]amino]-3-hydroxy-butanoate

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)[NH3+])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)[NH3+])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)/p-2/fC28H36N4O14S2/h29-32H/q-2

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)/p+1/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:m/E:m/CRV:47.6,48.6/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOOOO-OO-O-OOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-5.8635,-2.7665,0;-5.8635,-4.5015,0;-.8675,1.5027,0;.8675,1.5027,0;-6.8687,-2.7665,0;-6.8687,-4.5015,0;;-5.366,-3.634,0;0,2.0104,0;-7.3764,-3.634,0;-1,-2,0;-2.5,-2.134,0;-2.366,-3.634,0;-1.5,-5.866,0;-2.5,1.866,0;-3.5,-.134,0;-3.732,-5.7321,0;0,-1,0;-4.366,-3.634,0;-2.5,.866,0;0,-2,0;-2.5,-1.134,0;-3.366,-3.634,0;-2.366,-5.366,0;-2.5,-.134,0;-2.866,-6.2321,0;0,-3,0;-1.5,-1.134,0;-3.366,-2.634,0;-1.866,-4.5,0;-1.5,-2.866,0;-1.634,-2.634,0;-1.866,-2.7679,0;-1.5,-6.866,0;-1.366,3.3944,0;-.366,5.1264,0;-8.7604,-2.268,0;-10.4924,-3.268,0;-.634,-5.366,0;-3.366,-7.0981,0;-1.7321,4.7604,0;-10.1264,-1.9019,0;0,3.7604,0;-9.1264,-3.634,0;-.866,4.2604,0;-9.6264,-2.768,0;-1.3001,.2469,0;1.3001,.2469,0;-5.6129,-2.3338,0;-5.6129,-4.9341,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.1174,-2.3327,0;-7.1174,-4.9352,0;-3,1.866,0;-2,1.866,0;-2.5,2.366,0;-3.5,.366,0;-3.5,-.634,0;-4,-.134,0;-3.482,-5.299,0;-3.982,-6.1651,0;-4.1651,-5.4821,0;-.5,-1,0;.5,-1,0;-4.366,-4.134,0;-4.366,-3.134,0;-3,.866,0;-2,.866,0;.5,-2,0;-3,-1.134,0;-3.366,-4.134,0;-2.799,-5.116,0;-2,-.134,0;-2.433,-6.4821,0;.5,-3,0;-.5,-3,0;-1.25,-.701,0;-3.799,-2.384,0;-1.366,-4.5,0;-3.116,-7.5311,0;0,-3.5,0;

Duplicates ChEBI193935_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193935_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193935_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193935_s0_p7.sdf

Formula	C₂₈H₃₆N₄O₁₄S₂
MW	716.73
InChIKey	GOHLMBHZKWPJQG-UYXIGPQZNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	87
Number_Heavy_Atoms	48
Number_Rings	2
Number_Bonds	88
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	18
HB_Donor	8
HB_Acceptor	12
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	18
Lipinski_Violations	2
XLogP3	0
XLogP	-5.71
logP	1.7457
PSA	316.43
MR	168.345
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-641.45804
PM7_Total_Energy_ev	-9162.6685
PM7_Electronic_Energy_ev	-94875.26143
PM7_Dipole_Debye	14.12024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.403
PM7_LUMO_Energy_ev	2.318
PM7_COSMO_Area_square_ang	607.22
PM7_COSMO_Volue_cubic_ang	797.81
PM7_Electron_Affinity_ev	-2.318
PM7_Ionization_Energy_ev	4.403
PM7_Energy_Gap_ev	6.721
PM7_Global_Hardness_ev	3.3605
PM7_Global_Softness_ev	0.29757476565987206
PM7_Chemical_Potential_ev	-1.0425
PM7_Electronigativity_ev	1.0425
PM7_Back_Donation_Energy_ev	-0.840125
PM7_Electrophilicity_ev	0.16170305758071715
OPENEYE_Name	(2~{S},3~{S})-2-[[(2~{R})-2-[[(2~{S},3~{R})-2-[[(2~{S})-2-azaniumyl-3-(4-sulfonatooxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(4-sulfonatooxyphenyl)propanoyl]amino]-3-hydroxy-butanoate
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)[NH3+])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)[NH3+])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)/p-2/fC28H36N4O14S2/h29-32H/q-2
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)/p+1/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:m/E:m/CRV:47.6,48.6/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOOOO-OO-O-OOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s42;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-5.8635,-2.7665,0;-5.8635,-4.5015,0;-.8675,1.5027,0;.8675,1.5027,0;-6.8687,-2.7665,0;-6.8687,-4.5015,0;;-5.366,-3.634,0;0,2.0104,0;-7.3764,-3.634,0;-1,-2,0;-2.5,-2.134,0;-2.366,-3.634,0;-1.5,-5.866,0;-2.5,1.866,0;-3.5,-.134,0;-3.732,-5.7321,0;0,-1,0;-4.366,-3.634,0;-2.5,.866,0;0,-2,0;-2.5,-1.134,0;-3.366,-3.634,0;-2.366,-5.366,0;-2.5,-.134,0;-2.866,-6.2321,0;0,-3,0;-1.5,-1.134,0;-3.366,-2.634,0;-1.866,-4.5,0;-1.5,-2.866,0;-1.634,-2.634,0;-1.866,-2.7679,0;-1.5,-6.866,0;-1.366,3.3944,0;-.366,5.1264,0;-8.7604,-2.268,0;-10.4924,-3.268,0;-.634,-5.366,0;-3.366,-7.0981,0;-1.7321,4.7604,0;-10.1264,-1.9019,0;0,3.7604,0;-9.1264,-3.634,0;-.866,4.2604,0;-9.6264,-2.768,0;-1.3001,.2469,0;1.3001,.2469,0;-5.6129,-2.3338,0;-5.6129,-4.9341,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.1174,-2.3327,0;-7.1174,-4.9352,0;-3,1.866,0;-2,1.866,0;-2.5,2.366,0;-3.5,.366,0;-3.5,-.634,0;-4,-.134,0;-3.482,-5.299,0;-3.982,-6.1651,0;-4.1651,-5.4821,0;-.5,-1,0;.5,-1,0;-4.366,-4.134,0;-4.366,-3.134,0;-3,.866,0;-2,.866,0;.5,-2,0;-3,-1.134,0;-3.366,-4.134,0;-2.799,-5.116,0;-2,-.134,0;-2.433,-6.4821,0;.5,-3,0;-.5,-3,0;-1.25,-.701,0;-3.799,-2.384,0;-1.366,-4.5,0;-3.116,-7.5311,0;0,-3.5,0;
Duplicates	ChEBI193935_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193935_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193935_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193935_s0_p7.sdf