CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02136_p7_t0 (2395)

Formula C₃₂H₃₉N₆O₁₃S

MW 747.75

InChIKey PEUIVMLYMKXUBF-UQASHUCWNA-K

Entry_Date 2023-09-01

Net_Charge -3

Number_Atoms 95

Number_Heavy_Atoms 52

Number_Rings 2

Number_Bonds 96

Rotat_Bonds 29

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 19

HB_Donor 10

HB_Acceptor 13

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -5.3

logP 1.0257

PSA 336.61

MR 186.361

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -584.22592

PM7_Total_Energy_ev -9594.9121

PM7_Electronic_Energy_ev -109740.71965

PM7_Dipole_Debye 26.88976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.507

PM7_LUMO_Energy_ev 4.804

PM7_COSMO_Area_square_ang 617.08

PM7_COSMO_Volue_cubic_ang 870.48

PM7_Electron_Affinity_ev -4.804

PM7_Ionization_Energy_ev 2.507

PM7_Energy_Gap_ev 7.311

PM7_Global_Hardness_ev 3.6555

PM7_Global_Softness_ev 0.2735603884557516

PM7_Chemical_Potential_ev 1.1485

PM7_Electronigativity_ev -1.1485

PM7_Back_Donation_Energy_ev -0.913875

PM7_Electrophilicity_ev 0.18042022295171659

OPENEYE_Name (2~{R})-5-[(3~{S})-3-[[(4~{R})-4-acetamido-4-carboxylato-butanoyl]amino]-4-[[(1~{R})-2-[[(1~{R})-1-carboxylatoethyl]amino]-1-methyl-2-oxo-ethyl]amino]-4-oxo-butyl]-2-[(~{R})-carboxylato-[(2-phenylacetyl)amino]methyl]-3,6-dihydro-2~{H}-1,3-thiazin-3-ium-4-carboxylate

SMILES c1ccc(cc1)CC(=O)NC(C(=O)[O-])C2[NH2+]C(=C(CS2)CCC(C(=O)NC(C(=O)NC(C(=O)[O-])C)C)NC(=O)CCC(C(=O)[O-])NC(=O)C)C(=O)[O-]

Canonical_SMILES O=C(N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)C)C)CCC1=C([NH2+][C@H](SC1)[C@@H](C(=O)O)NC(=O)Cc1ccccc1)C(=O)O)CC[C@H](C(=O)O)NC(=O)C

InChI 1/C32H42N6O13S/c1-15(26(42)34-16(2)29(44)45)33-27(43)20(36-22(40)12-11-21(30(46)47)35-17(3)39)10-9-19-14-52-28(38-24(19)31(48)49)25(32(50)51)37-23(41)13-18-7-5-4-6-8-18/h4-8,15-16,20-21,25,28,38H,9-14H2,1-3H3,(H,33,43)(H,34,42)(H,35,39)(H,36,40)(H,37,41)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p-3/fC32H39N6O13S/h33-38H/q-3

InChI_3D 1S/C32H42N6O13S/c1-15(26(42)34-16(2)29(44)45)33-27(43)20(36-22(40)12-11-21(30(46)47)35-17(3)39)10-9-19-14-52-28(38-24(19)31(48)49)25(32(50)51)37-23(41)13-18-7-5-4-6-8-18/h4-8,15-16,20-21,25,28,38H,9-14H2,1-3H3,(H,33,43)(H,34,42)(H,35,39)(H,36,40)(H,37,41)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p+1/t15-,16-,20+,21-,25+,28-/m1/s1

AuxInfo 1/1/N:21,22,20,1,2,3,4,5,24,26,27,25,23,18,29,31,10,6,8,28,32,12,11,7,30,14,13,19,16,17,9,15,35,38,37,34,36,33,40,42,41,44,43,46,50,47,51,39,48,45,49,52/E:(5,6)(7,8)(44,45)(46,47)(48,49)(50,51)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOOOOO-O-O-O-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;;;;;;s8;;s10;;;s6s11;s8;s12;s24;s25;s13s26;s14s21;s15s19;s16s22;s17s27;s7s19;s12s28;s13s29;s11s30;s10s32;s14s31;d9;d10;d11;d12;d13;d14;d15;d16;d17;s9;s15;s16;s17;s18s19;s1;s2;s3;s4;s5;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s33;/rC:3.4324,8.1173,0;4.0744,7.3506,0;2.4464,7.9504,0;3.7269,6.4074,0;2.0989,7.0072,0;2.7374,6.2309,0;.8675,-.4975,0;;.8675,-1.4975,0;-5.6034,3.688,0;2.0459,4.3542,0;-4.0972,-.6399,0;-2.0946,-2.3691,0;-2.9574,-4.6024,0;3.2783,2.3016,0;-3.32,-6.9689,0;-6.4662,1.4547,0;0,1.0052,0;1.735,1.0052,0;-6.1047,4.5533,0;-1.2268,-3.5999,0;-4.6866,-6.6049,0;2.3917,5.2925,0;-.8653,-.5013,0;-4.5984,.2254,0;-1.7306,-1.0025,0;-5.0997,1.0907,0;-2.5959,-1.5038,0;-2.0921,-4.1011,0;2.34,2.6473,0;-3.8213,-6.1036,0;-5.6009,1.956,0;1.735,0,0;-3.0972,-.6385,0;-2.5934,-3.2358,0;2.6857,3.5856,0;-6.1022,2.8213,0;-2.956,-5.6024,0;.0015,-1.9975,0;-4.6034,3.6895,0;1.0605,4.1844,0;-4.5959,-1.5067,0;-1.0946,-2.3676,0;-3.8242,-4.1036,0;3.4481,1.3161,0;-2.32,-6.9675,0;-6.4648,.4547,0;1.7335,-1.9975,0;4.0469,2.9413,0;-3.8188,-7.8357,0;-7.333,1.9535,0;.8675,1.5129,0;3.6053,8.5865,0;4.567,7.4362,0;2.1271,8.3351,0;4.0479,6.024,0;1.6059,6.9238,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;-5.672,4.804,0;-6.5373,4.3027,0;-6.3553,4.986,0;-1.4775,-3.1672,0;-.9762,-4.0325,0;-.7942,-3.3492,0;-4.9372,-6.1722,0;-4.4359,-7.0375,0;-5.1192,-6.8555,0;2.8608,5.1197,0;1.9225,5.4654,0;-.6147,-.9339,0;-1.1159,-.0686,0;-4.1658,.476,0;-5.0311,-.0252,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-4.667,1.3413,0;-5.5323,.84,0;-3.0285,-1.7544,0;-1.8415,-4.5338,0;1.8708,2.8202,0;-4.0719,-5.671,0;-5.1683,2.2066,0;2.2275,.0863,0;-2.8478,-.2051,0;-3.0934,-3.2365,0;3.1785,3.6705,0;-6.6022,2.8205,0;-2.5226,-5.8517,0;1.9051,-.4702,0;

Duplicates DB02136_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02136_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02136_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02136_p7_t0.sdf

Formula	C₃₂H₃₉N₆O₁₃S
MW	747.75
InChIKey	PEUIVMLYMKXUBF-UQASHUCWNA-K
Entry_Date	2023-09-01
Net_Charge	-3
Number_Atoms	95
Number_Heavy_Atoms	52
Number_Rings	2
Number_Bonds	96
Rotat_Bonds	29
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	19
HB_Donor	10
HB_Acceptor	13
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-5.3
logP	1.0257
PSA	336.61
MR	186.361
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-584.22592
PM7_Total_Energy_ev	-9594.9121
PM7_Electronic_Energy_ev	-109740.71965
PM7_Dipole_Debye	26.88976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.507
PM7_LUMO_Energy_ev	4.804
PM7_COSMO_Area_square_ang	617.08
PM7_COSMO_Volue_cubic_ang	870.48
PM7_Electron_Affinity_ev	-4.804
PM7_Ionization_Energy_ev	2.507
PM7_Energy_Gap_ev	7.311
PM7_Global_Hardness_ev	3.6555
PM7_Global_Softness_ev	0.2735603884557516
PM7_Chemical_Potential_ev	1.1485
PM7_Electronigativity_ev	-1.1485
PM7_Back_Donation_Energy_ev	-0.913875
PM7_Electrophilicity_ev	0.18042022295171659
OPENEYE_Name	(2~{R})-5-[(3~{S})-3-[[(4~{R})-4-acetamido-4-carboxylato-butanoyl]amino]-4-[[(1~{R})-2-[[(1~{R})-1-carboxylatoethyl]amino]-1-methyl-2-oxo-ethyl]amino]-4-oxo-butyl]-2-[(~{R})-carboxylato-[(2-phenylacetyl)amino]methyl]-3,6-dihydro-2~{H}-1,3-thiazin-3-ium-4-carboxylate
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)[O-])C2[NH2+]C(=C(CS2)CCC(C(=O)NC(C(=O)NC(C(=O)[O-])C)C)NC(=O)CCC(C(=O)[O-])NC(=O)C)C(=O)[O-]
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)C)C)CCC1=C([NH2+][C@H](SC1)[C@@H](C(=O)O)NC(=O)Cc1ccccc1)C(=O)O)CC[C@H](C(=O)O)NC(=O)C
InChI	1/C32H42N6O13S/c1-15(26(42)34-16(2)29(44)45)33-27(43)20(36-22(40)12-11-21(30(46)47)35-17(3)39)10-9-19-14-52-28(38-24(19)31(48)49)25(32(50)51)37-23(41)13-18-7-5-4-6-8-18/h4-8,15-16,20-21,25,28,38H,9-14H2,1-3H3,(H,33,43)(H,34,42)(H,35,39)(H,36,40)(H,37,41)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p-3/fC32H39N6O13S/h33-38H/q-3
InChI_3D	1S/C32H42N6O13S/c1-15(26(42)34-16(2)29(44)45)33-27(43)20(36-22(40)12-11-21(30(46)47)35-17(3)39)10-9-19-14-52-28(38-24(19)31(48)49)25(32(50)51)37-23(41)13-18-7-5-4-6-8-18/h4-8,15-16,20-21,25,28,38H,9-14H2,1-3H3,(H,33,43)(H,34,42)(H,35,39)(H,36,40)(H,37,41)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p+1/t15-,16-,20+,21-,25+,28-/m1/s1
AuxInfo	1/1/N:21,22,20,1,2,3,4,5,24,26,27,25,23,18,29,31,10,6,8,28,32,12,11,7,30,14,13,19,16,17,9,15,35,38,37,34,36,33,40,42,41,44,43,46,50,47,51,39,48,45,49,52/E:(5,6)(7,8)(44,45)(46,47)(48,49)(50,51)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOOOOO-O-O-O-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;;;;;;;s8;;s10;;;s6s11;s8;s12;s24;s25;s13s26;s14s21;s15s19;s16s22;s17s27;s7s19;s12s28;s13s29;s11s30;s10s32;s14s31;d9;d10;d11;d12;d13;d14;d15;d16;d17;s9;s15;s16;s17;s18s19;s1;s2;s3;s4;s5;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s33;/rC:3.4324,8.1173,0;4.0744,7.3506,0;2.4464,7.9504,0;3.7269,6.4074,0;2.0989,7.0072,0;2.7374,6.2309,0;.8675,-.4975,0;;.8675,-1.4975,0;-5.6034,3.688,0;2.0459,4.3542,0;-4.0972,-.6399,0;-2.0946,-2.3691,0;-2.9574,-4.6024,0;3.2783,2.3016,0;-3.32,-6.9689,0;-6.4662,1.4547,0;0,1.0052,0;1.735,1.0052,0;-6.1047,4.5533,0;-1.2268,-3.5999,0;-4.6866,-6.6049,0;2.3917,5.2925,0;-.8653,-.5013,0;-4.5984,.2254,0;-1.7306,-1.0025,0;-5.0997,1.0907,0;-2.5959,-1.5038,0;-2.0921,-4.1011,0;2.34,2.6473,0;-3.8213,-6.1036,0;-5.6009,1.956,0;1.735,0,0;-3.0972,-.6385,0;-2.5934,-3.2358,0;2.6857,3.5856,0;-6.1022,2.8213,0;-2.956,-5.6024,0;.0015,-1.9975,0;-4.6034,3.6895,0;1.0605,4.1844,0;-4.5959,-1.5067,0;-1.0946,-2.3676,0;-3.8242,-4.1036,0;3.4481,1.3161,0;-2.32,-6.9675,0;-6.4648,.4547,0;1.7335,-1.9975,0;4.0469,2.9413,0;-3.8188,-7.8357,0;-7.333,1.9535,0;.8675,1.5129,0;3.6053,8.5865,0;4.567,7.4362,0;2.1271,8.3351,0;4.0479,6.024,0;1.6059,6.9238,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;-5.672,4.804,0;-6.5373,4.3027,0;-6.3553,4.986,0;-1.4775,-3.1672,0;-.9762,-4.0325,0;-.7942,-3.3492,0;-4.9372,-6.1722,0;-4.4359,-7.0375,0;-5.1192,-6.8555,0;2.8608,5.1197,0;1.9225,5.4654,0;-.6147,-.9339,0;-1.1159,-.0686,0;-4.1658,.476,0;-5.0311,-.0252,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-4.667,1.3413,0;-5.5323,.84,0;-3.0285,-1.7544,0;-1.8415,-4.5338,0;1.8708,2.8202,0;-4.0719,-5.671,0;-5.1683,2.2066,0;2.2275,.0863,0;-2.8478,-.2051,0;-3.0934,-3.2365,0;3.1785,3.6705,0;-6.6022,2.8205,0;-2.5226,-5.8517,0;1.9051,-.4702,0;
Duplicates	DB02136_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02136_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02136_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02136_p7_t0.sdf