CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34324_s0_p7 (10861)

Formula C₁₆H₂₁BrN₃O₇S

MW 479.32

InChIKey WIPMNDWTVDZAHE-CMUMXXAJNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.18

logP -0.7596

PSA 205.97

MR 106.099

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.02105

PM7_Total_Energy_ev -5275.64587

PM7_Electronic_Energy_ev -40252.94191

PM7_Dipole_Debye 15.00037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.999

PM7_LUMO_Energy_ev 1.851

PM7_COSMO_Area_square_ang 415.3

PM7_COSMO_Volue_cubic_ang 485.06

PM7_Electron_Affinity_ev -1.851

PM7_Ionization_Energy_ev 5.999

PM7_Energy_Gap_ev 7.85

PM7_Global_Hardness_ev 3.925

PM7_Global_Softness_ev 0.25477707006369427

PM7_Chemical_Potential_ev -2.074

PM7_Electronigativity_ev 2.074

PM7_Back_Donation_Energy_ev -0.98125

PM7_Electrophilicity_ev 0.5479587261146497

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{R})-1-[[(1~{S},6~{R})-4-bromo-6-hydroxy-cyclohexa-2,4-dien-1-yl]sulfanylmethyl]-2-(carboxylatomethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES C1=CC(C(C=C1Br)O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES O=C(N[C@H](C(=O)NCC(=O)O)CS[C@H]1C=CC(=C[C@H]1O)Br)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C16H22BrN3O7S/c17-8-1-3-12(11(21)5-8)28-7-10(15(25)19-6-14(23)24)20-13(22)4-2-9(18)16(26)27/h1,3,5,9-12,21H,2,4,6-7,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/p-1/fC16H21BrN3O7S/h18-20H/q-1

InChI_3D 1S/C16H22BrN3O7S/c17-8-1-3-12(11(21)5-8)28-7-10(15(25)19-6-14(23)24)20-13(22)4-2-9(18)16(26)27/h1,3,5,9-12,21H,2,4,6-7,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/p+1/t9-,10-,11+,12-/m0/s1

AuxInfo 1/1/N:1,13,2,11,3,12,14,4,16,15,9,10,5,7,6,8,28,17,18,19,26,20,22,24,21,23,25,27/E:(23,24)(26,27)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCN+NNOOOOO-O-OSBrHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;s3;s2s9;s5;s7;s11;;s6s14;s8s13;s16;s6s12;s5s15;d5;d6;d7;d8;s7;s8;s9;s10s14;s4;s1;s2;s3;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;s26;s17;/rC:0,1.0052,0;.8675,1.5129,0;.8675,-.4975,0;;2.4781,5.5271,0;3.7105,3.4745,0;6.3557,3.4228,0;2.5769,8.6879,0;1.735,0,0;1.735,1.0052,0;2.8238,6.4655,0;5.4174,3.7686,0;3.1695,7.4038,0;2.4264,2.8819,0;2.7721,3.8202,0;3.5152,8.3421,0;3.8609,9.2805,0;4.479,4.1143,0;3.1179,4.7586,0;1.4926,5.3574,0;3.8803,2.489,0;6.5255,2.4374,0;1.8083,8.0481,0;7.1243,4.0626,0;2.4071,9.6733,0;3.4587,.3022,0;2.0807,1.9435,0;-.8653,-.5013,0;-.4337,1.2539,0;.8675,2.0129,0;.8675,-.9975,0;1.9051,-.4702,0;2.2272,.9174,0;3.293,6.2926,0;2.3546,6.6383,0;5.2445,3.2994,0;5.5902,4.2377,0;3.6387,7.231,0;2.7003,7.5767,0;2.8956,2.709,0;1.9573,3.0547,0;2.303,3.9931,0;3.9844,8.1693,0;4.3301,9.1076,0;3.3918,9.4533,0;4.3942,4.607,0;3.6106,4.8434,0;3.7797,-.0811,0;4.0338,9.7497,0;

Duplicates ChEBI34324_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34324_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34324_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34324_s0_p7.sdf

Formula	C₁₆H₂₁BrN₃O₇S
MW	479.32
InChIKey	WIPMNDWTVDZAHE-CMUMXXAJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.18
logP	-0.7596
PSA	205.97
MR	106.099
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.02105
PM7_Total_Energy_ev	-5275.64587
PM7_Electronic_Energy_ev	-40252.94191
PM7_Dipole_Debye	15.00037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.999
PM7_LUMO_Energy_ev	1.851
PM7_COSMO_Area_square_ang	415.3
PM7_COSMO_Volue_cubic_ang	485.06
PM7_Electron_Affinity_ev	-1.851
PM7_Ionization_Energy_ev	5.999
PM7_Energy_Gap_ev	7.85
PM7_Global_Hardness_ev	3.925
PM7_Global_Softness_ev	0.25477707006369427
PM7_Chemical_Potential_ev	-2.074
PM7_Electronigativity_ev	2.074
PM7_Back_Donation_Energy_ev	-0.98125
PM7_Electrophilicity_ev	0.5479587261146497
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-1-[[(1~{S},6~{R})-4-bromo-6-hydroxy-cyclohexa-2,4-dien-1-yl]sulfanylmethyl]-2-(carboxylatomethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	C1=CC(C(C=C1Br)O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)CS[C@H]1C=CC(=C[C@H]1O)Br)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C16H22BrN3O7S/c17-8-1-3-12(11(21)5-8)28-7-10(15(25)19-6-14(23)24)20-13(22)4-2-9(18)16(26)27/h1,3,5,9-12,21H,2,4,6-7,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/p-1/fC16H21BrN3O7S/h18-20H/q-1
InChI_3D	1S/C16H22BrN3O7S/c17-8-1-3-12(11(21)5-8)28-7-10(15(25)19-6-14(23)24)20-13(22)4-2-9(18)16(26)27/h1,3,5,9-12,21H,2,4,6-7,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/p+1/t9-,10-,11+,12-/m0/s1
AuxInfo	1/1/N:1,13,2,11,3,12,14,4,16,15,9,10,5,7,6,8,28,17,18,19,26,20,22,24,21,23,25,27/E:(23,24)(26,27)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCN+NNOOOOO-O-OSBrHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;;;;s3;s2s9;s5;s7;s11;;s6s14;s8s13;s16;s6s12;s5s15;d5;d6;d7;d8;s7;s8;s9;s10s14;s4;s1;s2;s3;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;s26;s17;/rC:0,1.0052,0;.8675,1.5129,0;.8675,-.4975,0;;2.4781,5.5271,0;3.7105,3.4745,0;6.3557,3.4228,0;2.5769,8.6879,0;1.735,0,0;1.735,1.0052,0;2.8238,6.4655,0;5.4174,3.7686,0;3.1695,7.4038,0;2.4264,2.8819,0;2.7721,3.8202,0;3.5152,8.3421,0;3.8609,9.2805,0;4.479,4.1143,0;3.1179,4.7586,0;1.4926,5.3574,0;3.8803,2.489,0;6.5255,2.4374,0;1.8083,8.0481,0;7.1243,4.0626,0;2.4071,9.6733,0;3.4587,.3022,0;2.0807,1.9435,0;-.8653,-.5013,0;-.4337,1.2539,0;.8675,2.0129,0;.8675,-.9975,0;1.9051,-.4702,0;2.2272,.9174,0;3.293,6.2926,0;2.3546,6.6383,0;5.2445,3.2994,0;5.5902,4.2377,0;3.6387,7.231,0;2.7003,7.5767,0;2.8956,2.709,0;1.9573,3.0547,0;2.303,3.9931,0;3.9844,8.1693,0;4.3301,9.1076,0;3.3918,9.4533,0;4.3942,4.607,0;3.6106,4.8434,0;3.7797,-.0811,0;4.0338,9.7497,0;
Duplicates	ChEBI34324_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34324_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34324_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34324_s0_p7.sdf