CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11810_p0_t0 (9528)

Formula C₂₉H₃₄N₁₀O₁₁S

MW 730.71

InChIKey YZSIZVRFVQKMJU-NRBSXNHPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 51

Number_Rings 3

Number_Bonds 87

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 21

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 21

Lipinski_Violations 3

XLogP3 0

XLogP -6.99

logP -0.4725

PSA 376.68

MR 176.998

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -371.38528

PM7_Total_Energy_ev -9308.91725

PM7_Electronic_Energy_ev -103703.63527

PM7_Dipole_Debye 13.67722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.797

PM7_LUMO_Energy_ev -2.532

PM7_COSMO_Area_square_ang 608.59

PM7_COSMO_Volue_cubic_ang 839.98

PM7_Electron_Affinity_ev 2.532

PM7_Ionization_Energy_ev 8.797

PM7_Energy_Gap_ev 6.265

PM7_Global_Hardness_ev 3.1325

PM7_Global_Softness_ev 0.3192338387869114

PM7_Chemical_Potential_ev -5.6645

PM7_Electronigativity_ev 5.6645

PM7_Back_Donation_Energy_ev -0.783125

PM7_Electrophilicity_ev 5.12155790103751

OPENEYE_Name (2~{R})-5-[[(2~{S})-2-amino-3-[[(1~{S})-1-(carboxymethyl)-2-[[(1~{R})-1-carboxy-2-sulfanyl-ethyl]amino]-2-oxo-ethyl]amino]-3-oxo-propyl]amino]-5-oxo-2-[[4-[(4-oxo-8~{H}-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid

SMILES c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)NCC(C(=O)NC(C(=O)NC(C(=O)O)CS)CC(=O)O)N)NCc2c[nH]c-3ncnc(=O)c3n2

Canonical_SMILES SC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CNC(=O)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1c[nH]c2c(n1)c(=O)ncn2)N)CC(=O)O

InChI 1/C29H34N10O11S/c30-16(25(44)38-18(7-21(41)42)26(45)39-19(11-51)29(49)50)10-32-20(40)6-5-17(28(47)48)37-24(43)13-1-3-14(4-2-13)31-8-15-9-33-23-22(36-15)27(46)35-12-34-23/h1-4,9,12,16-19,31,51H,5-8,10-11,30H2,(H,32,40)(H,37,43)(H,38,44)(H,39,45)(H,41,42)(H,47,48)(H,49,50)(H,33,34,35,46)/f/h32-33,37-39,41,47,49H

InChI_3D 1S/C29H34N10O11S/c30-16(25(44)38-18(7-21(41)42)26(45)39-19(11-51)29(49)50)10-32-20(40)6-5-17(28(47)48)37-24(43)13-1-3-14(4-2-13)31-8-15-9-33-23-22(36-15)27(46)35-12-34-23/h1-4,9,12,16-19,31,51H,5-8,10-11,30H2,(H,32,40)(H,37,43)(H,38,44)(H,39,45)(H,41,42)(H,47,48)(H,49,50)(H,33,34,35,46)/t16-,17+,18-,19-/m0/s1

AuxInfo 1/1/N:1,2,3,4,23,21,22,20,7,24,25,8,5,6,9,26,28,27,29,14,17,10,11,13,15,16,12,18,19,34,35,37,33,31,30,32,36,38,39,42,45,48,41,43,44,40,46,49,47,50,51/E:(1,2)(3,4)(41,42)(47,48)(49,50)/F:1,2,3,4,23,21,22,20,7,24,25,8,5,6,9,26,28,27,29,14,17,10,11,13,15,16,12,18,19,34,35,37,33,31,30,32,36,38,39,42,48,45,41,43,44,40,49,46,50,47,51/E:(1,2)(3,4)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;;s10;s10;s5;;;;;;;s9;s14;s17;s21;;;s15s24;s16s22;s18s23;s19s25;d8s12;s8d11;s9d10;s7s11;s26;s6s20;s13s28;s14s24;s15s27;s16s29;d12;d13;d14;d15;d16;d17;d18;d19;s17;s18;s19;s25;s1;s2;s3;s4;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s33;s34;s34;s35;s36;s37;s38;s39;s48;s49;s50;s51;/rC:-3.476,1.0028,0;-4.3413,-.501,0;-2.6047,.5014,0;-3.4701,-1.0024,0;-4.3398,.499,0;-2.5974,-.5037,0;0,1.0057,0;3.4735,1.0079,0;;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;-5.2066,.9978,0;-4.5784,5.0968,0;-3.5834,8.5623,0;-3.087,11.1611,0;-5.3193,11.2919,0;-6.9415,2.9953,0;-.7215,11.5305,0;-.8653,-.5012,0;-5.0772,4.23,0;-4.4526,10.7931,0;-5.576,3.3633,0;-4.5809,6.8288,0;-1.0895,12.896,0;-4.0821,7.6956,0;-3.5858,10.2943,0;-6.0747,2.4966,0;-1.5883,12.0292,0;3.4748,.0022,0;2.6012,1.5124,0;.8679,-.4978,0;.8679,1.5135,0;-3.2154,7.1968,0;-1.7306,-1.0025,0;-5.208,1.9978,0;-5.0797,5.9621,0;-4.0846,9.4276,0;-2.087,11.1625,0;2.6037,-1.4989,0;-6.0719,.4966,0;-3.5784,5.0982,0;-2.5834,8.5637,0;-3.5883,12.0264,0;-6.1846,10.7907,0;-6.9429,3.9953,0;-.7201,10.5305,0;-5.3207,12.2919,0;-7.8068,2.4941,0;.1438,12.0317,0;-.5907,13.7627,0;-3.4774,1.5028,0;-4.7743,-.751,0;-2.1728,.7533,0;-3.4709,-1.5024,0;-.4337,1.2544,0;3.9064,1.258,0;-.6147,-.9339,0;-1.1159,-.0686,0;-4.6438,3.9807,0;-5.5106,4.4794,0;-4.7019,10.3597,0;-4.2032,11.2265,0;-5.1426,3.1139,0;-6.0093,3.6127,0;-4.1475,6.5794,0;-5.0143,7.0782,0;-.6561,12.6466,0;-1.5229,13.1454,0;-4.5155,7.9449,0;-3.1524,10.045,0;-6.3241,2.0632,0;-2.0216,12.2786,0;.8679,2.0135,0;-2.7827,7.4474,0;-3.2147,6.6968,0;-1.7299,-1.5025,0;-4.7753,2.2484,0;-5.5797,5.9614,0;-4.5846,9.4269,0;-1.8364,10.7298,0;-5.7541,12.5413,0;-8.2402,2.7435,0;.5771,11.7823,0;-.0907,13.7634,0;

Duplicates DB11810_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11810_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11810_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11810_p0_t0.sdf

Formula	C₂₉H₃₄N₁₀O₁₁S
MW	730.71
InChIKey	YZSIZVRFVQKMJU-NRBSXNHPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	51
Number_Rings	3
Number_Bonds	87
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	21
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	21
Lipinski_Violations	3
XLogP3	0
XLogP	-6.99
logP	-0.4725
PSA	376.68
MR	176.998
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-371.38528
PM7_Total_Energy_ev	-9308.91725
PM7_Electronic_Energy_ev	-103703.63527
PM7_Dipole_Debye	13.67722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.797
PM7_LUMO_Energy_ev	-2.532
PM7_COSMO_Area_square_ang	608.59
PM7_COSMO_Volue_cubic_ang	839.98
PM7_Electron_Affinity_ev	2.532
PM7_Ionization_Energy_ev	8.797
PM7_Energy_Gap_ev	6.265
PM7_Global_Hardness_ev	3.1325
PM7_Global_Softness_ev	0.3192338387869114
PM7_Chemical_Potential_ev	-5.6645
PM7_Electronigativity_ev	5.6645
PM7_Back_Donation_Energy_ev	-0.783125
PM7_Electrophilicity_ev	5.12155790103751
OPENEYE_Name	(2~{R})-5-[[(2~{S})-2-amino-3-[[(1~{S})-1-(carboxymethyl)-2-[[(1~{R})-1-carboxy-2-sulfanyl-ethyl]amino]-2-oxo-ethyl]amino]-3-oxo-propyl]amino]-5-oxo-2-[[4-[(4-oxo-8~{H}-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
SMILES	c1cc(ccc1C(=O)NC(C(=O)O)CCC(=O)NCC(C(=O)NC(C(=O)NC(C(=O)O)CS)CC(=O)O)N)NCc2c[nH]c-3ncnc(=O)c3n2
Canonical_SMILES	SC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CNC(=O)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1c[nH]c2c(n1)c(=O)ncn2)N)CC(=O)O
InChI	1/C29H34N10O11S/c30-16(25(44)38-18(7-21(41)42)26(45)39-19(11-51)29(49)50)10-32-20(40)6-5-17(28(47)48)37-24(43)13-1-3-14(4-2-13)31-8-15-9-33-23-22(36-15)27(46)35-12-34-23/h1-4,9,12,16-19,31,51H,5-8,10-11,30H2,(H,32,40)(H,37,43)(H,38,44)(H,39,45)(H,41,42)(H,47,48)(H,49,50)(H,33,34,35,46)/f/h32-33,37-39,41,47,49H
InChI_3D	1S/C29H34N10O11S/c30-16(25(44)38-18(7-21(41)42)26(45)39-19(11-51)29(49)50)10-32-20(40)6-5-17(28(47)48)37-24(43)13-1-3-14(4-2-13)31-8-15-9-33-23-22(36-15)27(46)35-12-34-23/h1-4,9,12,16-19,31,51H,5-8,10-11,30H2,(H,32,40)(H,37,43)(H,38,44)(H,39,45)(H,41,42)(H,47,48)(H,49,50)(H,33,34,35,46)/t16-,17+,18-,19-/m0/s1
AuxInfo	1/1/N:1,2,3,4,23,21,22,20,7,24,25,8,5,6,9,26,28,27,29,14,17,10,11,13,15,16,12,18,19,34,35,37,33,31,30,32,36,38,39,42,45,48,41,43,44,40,46,49,47,50,51/E:(1,2)(3,4)(41,42)(47,48)(49,50)/F:1,2,3,4,23,21,22,20,7,24,25,8,5,6,9,26,28,27,29,14,17,10,11,13,15,16,12,18,19,34,35,37,33,31,30,32,36,38,39,42,48,45,41,43,44,40,49,46,50,47,51/E:(1,2)(3,4)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7;;s10;s10;s5;;;;;;;s9;s14;s17;s21;;;s15s24;s16s22;s18s23;s19s25;d8s12;s8d11;s9d10;s7s11;s26;s6s20;s13s28;s14s24;s15s27;s16s29;d12;d13;d14;d15;d16;d17;d18;d19;s17;s18;s19;s25;s1;s2;s3;s4;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s33;s34;s34;s35;s36;s37;s38;s39;s48;s49;s50;s51;/rC:-3.476,1.0028,0;-4.3413,-.501,0;-2.6047,.5014,0;-3.4701,-1.0024,0;-4.3398,.499,0;-2.5974,-.5037,0;0,1.0057,0;3.4735,1.0079,0;;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;-5.2066,.9978,0;-4.5784,5.0968,0;-3.5834,8.5623,0;-3.087,11.1611,0;-5.3193,11.2919,0;-6.9415,2.9953,0;-.7215,11.5305,0;-.8653,-.5012,0;-5.0772,4.23,0;-4.4526,10.7931,0;-5.576,3.3633,0;-4.5809,6.8288,0;-1.0895,12.896,0;-4.0821,7.6956,0;-3.5858,10.2943,0;-6.0747,2.4966,0;-1.5883,12.0292,0;3.4748,.0022,0;2.6012,1.5124,0;.8679,-.4978,0;.8679,1.5135,0;-3.2154,7.1968,0;-1.7306,-1.0025,0;-5.208,1.9978,0;-5.0797,5.9621,0;-4.0846,9.4276,0;-2.087,11.1625,0;2.6037,-1.4989,0;-6.0719,.4966,0;-3.5784,5.0982,0;-2.5834,8.5637,0;-3.5883,12.0264,0;-6.1846,10.7907,0;-6.9429,3.9953,0;-.7201,10.5305,0;-5.3207,12.2919,0;-7.8068,2.4941,0;.1438,12.0317,0;-.5907,13.7627,0;-3.4774,1.5028,0;-4.7743,-.751,0;-2.1728,.7533,0;-3.4709,-1.5024,0;-.4337,1.2544,0;3.9064,1.258,0;-.6147,-.9339,0;-1.1159,-.0686,0;-4.6438,3.9807,0;-5.5106,4.4794,0;-4.7019,10.3597,0;-4.2032,11.2265,0;-5.1426,3.1139,0;-6.0093,3.6127,0;-4.1475,6.5794,0;-5.0143,7.0782,0;-.6561,12.6466,0;-1.5229,13.1454,0;-4.5155,7.9449,0;-3.1524,10.045,0;-6.3241,2.0632,0;-2.0216,12.2786,0;.8679,2.0135,0;-2.7827,7.4474,0;-3.2147,6.6968,0;-1.7299,-1.5025,0;-4.7753,2.2484,0;-5.5797,5.9614,0;-4.5846,9.4269,0;-1.8364,10.7298,0;-5.7541,12.5413,0;-8.2402,2.7435,0;.5771,11.7823,0;-.0907,13.7634,0;
Duplicates	DB11810_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11810_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11810_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11810_p0_t0.sdf