CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34228_s0_p7 (10782)

Formula C₁₆H₂₁BrN₃O₇S

MW 479.32

InChIKey BYHFLDCNLZPMDY-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 -306.35221

PM7_Total_Energy_ev -5275.89984

PM7_Electronic_Energy_ev -41503.08582

PM7_Dipole_Debye 15.44372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.88

PM7_LUMO_Energy_ev 1.963

PM7_COSMO_Area_square_ang 397.93

PM7_COSMO_Volue_cubic_ang 483.82

PM7_Electron_Affinity_ev -1.963

PM7_Ionization_Energy_ev 5.88

PM7_Energy_Gap_ev 7.843

PM7_Global_Hardness_ev 3.9215

PM7_Global_Softness_ev 0.2550044625780951

PM7_Chemical_Potential_ev -1.9585

PM7_Electronigativity_ev 1.9585

PM7_Back_Donation_Energy_ev -0.980375

PM7_Electrophilicity_ev 0.4890631454800459

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

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

Canonical_SMILES O=C(N[C@H](C(=O)NCC(=O)O)CS[C@H]1[C@@H](O)C=CC=C1Br)CC[C@@H](C(=O)O)[NH3+]

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

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

AuxInfo 1/1/N:1,2,3,13,11,12,14,4,16,15,9,5,7,10,6,8,28,17,18,19,26,20,22,24,21,23,25,27/E:(23,24)(26,27)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCN+NNOOOOO-O-OSBrHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;;;s3;s4s9;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,-.4975,0;.8675,1.5129,0;3.8803,2.489,0;3.1179,4.7586,0;3.1695,7.4038,0;6.3496,.5135,0;1.735,0,0;1.735,1.0052,0;4.8186,2.1433,0;2.8238,6.4655,0;5.7569,1.7976,0;2.4264,2.8819,0;2.7721,3.8202,0;6.6953,1.4519,0;7.6336,1.1062,0;2.4781,5.5271,0;3.7105,3.4745,0;3.1117,1.8493,0;4.1033,4.9283,0;4.155,7.5736,0;5.3641,.3438,0;2.5297,8.1724,0;6.9893,-.255,0;3.4587,.3022,0;2.0807,1.9435,0;.8675,2.5129,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;1.9051,-.4702,0;2.2272,.9174,0;4.9915,2.6125,0;4.6457,1.6741,0;3.293,6.2926,0;2.3546,6.6383,0;5.9298,2.2668,0;5.5841,1.3284,0;2.8956,2.709,0;1.9573,3.0547,0;2.303,3.9931,0;6.8681,1.921,0;7.8065,1.5753,0;7.4608,.637,0;1.9853,5.4422,0;4.0948,3.7944,0;3.7797,-.0811,0;8.1028,.9333,0;

Duplicates ChEBI34228_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34228_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34228_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34228_s0_p7.sdf

Formula	C₁₆H₂₁BrN₃O₇S
MW	479.32
InChIKey	BYHFLDCNLZPMDY-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	-306.35221
PM7_Total_Energy_ev	-5275.89984
PM7_Electronic_Energy_ev	-41503.08582
PM7_Dipole_Debye	15.44372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.88
PM7_LUMO_Energy_ev	1.963
PM7_COSMO_Area_square_ang	397.93
PM7_COSMO_Volue_cubic_ang	483.82
PM7_Electron_Affinity_ev	-1.963
PM7_Ionization_Energy_ev	5.88
PM7_Energy_Gap_ev	7.843
PM7_Global_Hardness_ev	3.9215
PM7_Global_Softness_ev	0.2550044625780951
PM7_Chemical_Potential_ev	-1.9585
PM7_Electronigativity_ev	1.9585
PM7_Back_Donation_Energy_ev	-0.980375
PM7_Electrophilicity_ev	0.4890631454800459
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-1-[[(1~{S},6~{S})-2-bromo-6-hydroxy-cyclohexa-2,4-dien-1-yl]sulfanylmethyl]-2-(carboxylatomethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	C1=CC(C(C(=C1)Br)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)CS[C@H]1[C@@H](O)C=CC=C1Br)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C16H22BrN3O7S/c17-8-2-1-3-11(21)14(8)28-7-10(15(25)19-6-13(23)24)20-12(22)5-4-9(18)16(26)27/h1-3,9-11,14,21H,4-7,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/p-1/fC16H21BrN3O7S/h18-20H/q-1
InChI_3D	1S/C16H22BrN3O7S/c17-8-2-1-3-11(21)14(8)28-7-10(15(25)19-6-13(23)24)20-12(22)5-4-9(18)16(26)27/h1-3,9-11,14,21H,4-7,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/p+1/t9-,10-,11-,14+/m0/s1
AuxInfo	1/1/N:1,2,3,13,11,12,14,4,16,15,9,5,7,10,6,8,28,17,18,19,26,20,22,24,21,23,25,27/E:(23,24)(26,27)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCN+NNOOOOO-O-OSBrHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;;;s3;s4s9;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,-.4975,0;.8675,1.5129,0;3.8803,2.489,0;3.1179,4.7586,0;3.1695,7.4038,0;6.3496,.5135,0;1.735,0,0;1.735,1.0052,0;4.8186,2.1433,0;2.8238,6.4655,0;5.7569,1.7976,0;2.4264,2.8819,0;2.7721,3.8202,0;6.6953,1.4519,0;7.6336,1.1062,0;2.4781,5.5271,0;3.7105,3.4745,0;3.1117,1.8493,0;4.1033,4.9283,0;4.155,7.5736,0;5.3641,.3438,0;2.5297,8.1724,0;6.9893,-.255,0;3.4587,.3022,0;2.0807,1.9435,0;.8675,2.5129,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;1.9051,-.4702,0;2.2272,.9174,0;4.9915,2.6125,0;4.6457,1.6741,0;3.293,6.2926,0;2.3546,6.6383,0;5.9298,2.2668,0;5.5841,1.3284,0;2.8956,2.709,0;1.9573,3.0547,0;2.303,3.9931,0;6.8681,1.921,0;7.8065,1.5753,0;7.4608,.637,0;1.9853,5.4422,0;4.0948,3.7944,0;3.7797,-.0811,0;8.1028,.9333,0;
Duplicates	ChEBI34228_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34228_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34228_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34228_s0_p7.sdf