CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02136_p0_t0 (2394)

Formula C₃₂H₄₂N₆O₁₃S

MW 750.78

InChIKey PEUIVMLYMKXUBF-PRPCCZNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 52

Number_Rings 2

Number_Bonds 95

Rotat_Bonds 29

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 19

HB_Donor 10

HB_Acceptor 13

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -7.8

logP 0.8115

PSA 332.03

MR 185.398

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -554.80613

PM7_Total_Energy_ev -9633.75701

PM7_Electronic_Energy_ev -111334.23193

PM7_Dipole_Debye 5.18013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.421

PM7_LUMO_Energy_ev -0.349

PM7_COSMO_Area_square_ang 626.95

PM7_COSMO_Volue_cubic_ang 878.9

PM7_Electron_Affinity_ev 0.349

PM7_Ionization_Energy_ev 8.421

PM7_Energy_Gap_ev 8.072

PM7_Global_Hardness_ev 4.036

PM7_Global_Softness_ev 0.24777006937561943

PM7_Chemical_Potential_ev -4.385

PM7_Electronigativity_ev 4.385

PM7_Back_Donation_Energy_ev -1.009

PM7_Electrophilicity_ev 2.38208932111001

OPENEYE_Name (2~{R})-5-[(3~{S})-3-[[(4~{R})-4-acetamido-4-carboxy-butanoyl]amino]-4-[[(1~{R})-2-[[(1~{R})-1-carboxyethyl]amino]-1-methyl-2-oxo-ethyl]amino]-4-oxo-butyl]-2-[(~{R})-carboxy-[(2-phenylacetyl)amino]methyl]-3,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid

SMILES c1ccc(cc1)CC(=O)NC(C(=O)O)C2NC(=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(N[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)/f/h33-37,44,46,48,50H

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)/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:21,22,20,1,2,3,4,5,24,26,27,25,23,18,29,31,10,6,8,28,32,12,11,7,30,14,13,19,16,17,9,15,35,38,37,34,36,33,40,42,41,44,43,50,46,51,47,48,39,49,45,52/E:(5,6)(7,8)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s48;s49;s50;s51;/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;.4116,-6.6956,0;2.0459,4.3542,0;-2.5934,-3.2358,0;-3.0972,-.6385,0;-5.4637,-.2759,0;3.2783,2.3016,0;-7.697,.5869,0;-1.9549,-6.333,0;0,1.0052,0;1.735,1.0052,0;.9129,-7.5609,0;-3.7331,.7266,0;-6.6945,-1.1437,0;2.3917,5.2925,0;-.8653,-.5013,0;-2.0921,-4.1011,0;-1.7306,-1.0025,0;-1.5909,-4.9664,0;-2.5959,-1.5038,0;-4.5984,.2254,0;2.34,2.6473,0;-7.1958,-.2784,0;-1.0896,-5.8317,0;1.735,0,0;-2.0946,-2.3691,0;-4.0972,-.6399,0;2.6857,3.5856,0;-.5884,-6.697,0;-6.3305,.2229,0;.0015,-1.9975,0;.9104,-5.8288,0;1.0605,4.1844,0;-3.5934,-3.2373,0;-2.5984,.2283,0;-5.4623,-1.2759,0;3.4481,1.3161,0;-7.1983,1.4537,0;-2.8217,-5.8342,0;1.7335,-1.9975,0;4.0469,2.9413,0;-8.697,.5855,0;-1.9535,-7.333,0;.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;1.3455,-7.3102,0;.4802,-7.8115,0;1.1635,-7.9935,0;-3.9837,1.1593,0;-3.4825,.294,0;-3.3005,.9773,0;-6.2619,-.8931,0;-7.1272,-1.3943,0;-6.4439,-1.5763,0;2.8608,5.1197,0;1.9225,5.4654,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.6595,-3.8505,0;-2.5248,-4.3517,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-1.1582,-4.7158,0;-2.0235,-5.217,0;-3.0285,-1.7544,0;-4.849,.658,0;1.8708,2.8202,0;-7.6284,-.529,0;-.657,-5.5811,0;2.1676,-.2506,0;-1.5946,-2.3683,0;-4.3465,-1.0733,0;3.1785,3.6705,0;-.8377,-7.1304,0;-6.3312,.7229,0;1.7335,-2.4975,0;4.5161,2.7685,0;-8.9476,1.0181,0;-2.3861,-7.5836,0;

Duplicates DB02136_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02136_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02136_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02136_p0_t0.sdf

Formula	C₃₂H₄₂N₆O₁₃S
MW	750.78
InChIKey	PEUIVMLYMKXUBF-PRPCCZNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	52
Number_Rings	2
Number_Bonds	95
Rotat_Bonds	29
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	19
HB_Donor	10
HB_Acceptor	13
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-7.8
logP	0.8115
PSA	332.03
MR	185.398
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-554.80613
PM7_Total_Energy_ev	-9633.75701
PM7_Electronic_Energy_ev	-111334.23193
PM7_Dipole_Debye	5.18013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.421
PM7_LUMO_Energy_ev	-0.349
PM7_COSMO_Area_square_ang	626.95
PM7_COSMO_Volue_cubic_ang	878.9
PM7_Electron_Affinity_ev	0.349
PM7_Ionization_Energy_ev	8.421
PM7_Energy_Gap_ev	8.072
PM7_Global_Hardness_ev	4.036
PM7_Global_Softness_ev	0.24777006937561943
PM7_Chemical_Potential_ev	-4.385
PM7_Electronigativity_ev	4.385
PM7_Back_Donation_Energy_ev	-1.009
PM7_Electrophilicity_ev	2.38208932111001
OPENEYE_Name	(2~{R})-5-[(3~{S})-3-[[(4~{R})-4-acetamido-4-carboxy-butanoyl]amino]-4-[[(1~{R})-2-[[(1~{R})-1-carboxyethyl]amino]-1-methyl-2-oxo-ethyl]amino]-4-oxo-butyl]-2-[(~{R})-carboxy-[(2-phenylacetyl)amino]methyl]-3,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)O)C2NC(=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(N[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)/f/h33-37,44,46,48,50H
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)/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:21,22,20,1,2,3,4,5,24,26,27,25,23,18,29,31,10,6,8,28,32,12,11,7,30,14,13,19,16,17,9,15,35,38,37,34,36,33,40,42,41,44,43,50,46,51,47,48,39,49,45,52/E:(5,6)(7,8)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s48;s49;s50;s51;/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;.4116,-6.6956,0;2.0459,4.3542,0;-2.5934,-3.2358,0;-3.0972,-.6385,0;-5.4637,-.2759,0;3.2783,2.3016,0;-7.697,.5869,0;-1.9549,-6.333,0;0,1.0052,0;1.735,1.0052,0;.9129,-7.5609,0;-3.7331,.7266,0;-6.6945,-1.1437,0;2.3917,5.2925,0;-.8653,-.5013,0;-2.0921,-4.1011,0;-1.7306,-1.0025,0;-1.5909,-4.9664,0;-2.5959,-1.5038,0;-4.5984,.2254,0;2.34,2.6473,0;-7.1958,-.2784,0;-1.0896,-5.8317,0;1.735,0,0;-2.0946,-2.3691,0;-4.0972,-.6399,0;2.6857,3.5856,0;-.5884,-6.697,0;-6.3305,.2229,0;.0015,-1.9975,0;.9104,-5.8288,0;1.0605,4.1844,0;-3.5934,-3.2373,0;-2.5984,.2283,0;-5.4623,-1.2759,0;3.4481,1.3161,0;-7.1983,1.4537,0;-2.8217,-5.8342,0;1.7335,-1.9975,0;4.0469,2.9413,0;-8.697,.5855,0;-1.9535,-7.333,0;.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;1.3455,-7.3102,0;.4802,-7.8115,0;1.1635,-7.9935,0;-3.9837,1.1593,0;-3.4825,.294,0;-3.3005,.9773,0;-6.2619,-.8931,0;-7.1272,-1.3943,0;-6.4439,-1.5763,0;2.8608,5.1197,0;1.9225,5.4654,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.6595,-3.8505,0;-2.5248,-4.3517,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-1.1582,-4.7158,0;-2.0235,-5.217,0;-3.0285,-1.7544,0;-4.849,.658,0;1.8708,2.8202,0;-7.6284,-.529,0;-.657,-5.5811,0;2.1676,-.2506,0;-1.5946,-2.3683,0;-4.3465,-1.0733,0;3.1785,3.6705,0;-.8377,-7.1304,0;-6.3312,.7229,0;1.7335,-2.4975,0;4.5161,2.7685,0;-8.9476,1.0181,0;-2.3861,-7.5836,0;
Duplicates	DB02136_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02136_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02136_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02136_p0_t0.sdf