CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03268 (3548)

Formula C₃₂H₃₃N₃O₆

MW 555.63

InChIKey WKTQBTSOHBKBRW-ATTKWKSUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.32

logP 4.3287

PSA 132.88

MR 157.455

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.94082

PM7_Total_Energy_ev -6707.36106

PM7_Electronic_Energy_ev -67341.57381

PM7_Dipole_Debye 4.29449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev -1.208

PM7_COSMO_Area_square_ang 537.81

PM7_COSMO_Volue_cubic_ang 681.67

PM7_Electron_Affinity_ev 1.208

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 7.87

PM7_Global_Hardness_ev 3.935

PM7_Global_Softness_ev 0.25412960609911056

PM7_Chemical_Potential_ev -5.143

PM7_Electronigativity_ev 5.143

PM7_Back_Donation_Energy_ev -0.98375

PM7_Electrophilicity_ev 3.360921092757306

OPENEYE_Name 4-[(2~{S})-2-acetamido-3-oxo-3-[[(3~{S})-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-formyl-benzoic acid

SMILES c1ccc(cc1)c2ccc(cc2)CN3C(=O)C(CCCC3)NC(=O)C(Cc4ccc(c(c4)C=O)C(=O)O)NC(=O)C

Canonical_SMILES O=Cc1cc(ccc1C(=O)O)C[C@@H](C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)NC(=O)C

InChI 1/C32H33N3O6/c1-21(37)33-29(18-23-12-15-27(32(40)41)26(17-23)20-36)30(38)34-28-9-5-6-16-35(31(28)39)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,28-29H,5-6,9,16,18-19H2,1H3,(H,33,37)(H,34,38)(H,40,41)/f/h33-34,40H

InChI_3D 1S/C32H33N3O6/c1-21(37)33-29(18-23-12-15-27(32(40)41)26(17-23)20-36)30(38)34-28-9-5-6-16-35(31(28)39)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,28-29H,5-6,9,16,18-19H2,1H3,(H,33,37)(H,34,38)(H,40,41)/t28-,29-/m0/s1

AuxInfo 1/1/N:29,1,2,3,24,25,4,5,26,9,10,11,6,7,8,27,12,30,31,20,22,17,18,13,14,16,15,28,32,23,19,21,35,34,33,37,39,40,36,38,41/E:(3,4)(7,8)(10,11)(13,14)(40,41)/F:29,1,2,3,24,25,4,5,26,9,10,11,6,7,8,27,12,30,31,20,22,17,18,13,14,16,15,28,32,23,19,21,35,34,33,37,39,40,36,41,38/E:(3,4)(7,8)(10,11)(13,14)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;d4s5;s6d7s13;s8;s12d15;s9d10;s11d12;;s16;s15;;;;s24;s24;s25;s19s26;s22;s18;s17;s23s30;s19s27s31;s23s28;s22s32;d19;d20;d21;d22;d23;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s31;s31;s32;s34;s35;s41;/rC:-.4018,9.2215,0;.4598,8.7139,0;-1.275,8.7342,0;.4481,7.7088,0;-1.2868,7.7291,0;.4246,5.7037,0;-1.3103,5.724,0;-7.621,.3721,0;.4128,4.6986,0;-1.3221,4.7189,0;-6.8415,-.2626,0;-5.746,1.0828,0;-.4253,7.2113,0;-.437,6.2113,0;-7.459,1.3589,0;-6.5255,1.7175,0;-.4606,4.2011,0;-5.9,.0895,0;-1.3907,1.7794,0;-6.3678,2.705,0;-8.2344,1.9903,0;-3.7328,-2.792,0;-3.7177,-.3978,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-2.9574,-3.4234,0;-5.1246,-.5419,0;-.4723,3.2011,0;-4.3491,-1.1733,0;-.484,2.2012,0;-2.7305,-.5569,0;-3.5737,-1.8047,0;-2.1649,2.4123,0;-7.1442,3.3353,0;-9.169,1.6345,0;-4.6673,-3.1478,0;-4.0736,.5367,0;-8.0753,2.9776,0;-.3959,9.7215,0;.8954,8.9594,0;-1.7047,8.9899,0;.8789,7.455,0;-1.7234,7.4855,0;.8601,5.9492,0;-1.74,5.9797,0;-8.0885,.1949,0;.8436,4.4448,0;-1.7587,4.4753,0;-6.9225,-.756,0;-5.2792,1.2621,0;-5.9008,2.8836,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-2.6416,-3.0356,0;-3.2731,-3.8111,0;-2.5696,-3.7391,0;-5.4403,-.9296,0;-4.8089,-.1541,0;.0277,3.1953,0;-.9723,3.207,0;-4.6649,-1.561,0;-2.5525,-1.0242,0;-3.1064,-1.6268,0;-8.4631,3.2933,0;

Duplicates DB03268

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03268.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03268.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03268.sdf

Formula	C₃₂H₃₃N₃O₆
MW	555.63
InChIKey	WKTQBTSOHBKBRW-ATTKWKSUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.32
logP	4.3287
PSA	132.88
MR	157.455
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.94082
PM7_Total_Energy_ev	-6707.36106
PM7_Electronic_Energy_ev	-67341.57381
PM7_Dipole_Debye	4.29449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	-1.208
PM7_COSMO_Area_square_ang	537.81
PM7_COSMO_Volue_cubic_ang	681.67
PM7_Electron_Affinity_ev	1.208
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	7.87
PM7_Global_Hardness_ev	3.935
PM7_Global_Softness_ev	0.25412960609911056
PM7_Chemical_Potential_ev	-5.143
PM7_Electronigativity_ev	5.143
PM7_Back_Donation_Energy_ev	-0.98375
PM7_Electrophilicity_ev	3.360921092757306
OPENEYE_Name	4-[(2~{S})-2-acetamido-3-oxo-3-[[(3~{S})-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-formyl-benzoic acid
SMILES	c1ccc(cc1)c2ccc(cc2)CN3C(=O)C(CCCC3)NC(=O)C(Cc4ccc(c(c4)C=O)C(=O)O)NC(=O)C
Canonical_SMILES	O=Cc1cc(ccc1C(=O)O)C[C@@H](C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)NC(=O)C
InChI	1/C32H33N3O6/c1-21(37)33-29(18-23-12-15-27(32(40)41)26(17-23)20-36)30(38)34-28-9-5-6-16-35(31(28)39)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,28-29H,5-6,9,16,18-19H2,1H3,(H,33,37)(H,34,38)(H,40,41)/f/h33-34,40H
InChI_3D	1S/C32H33N3O6/c1-21(37)33-29(18-23-12-15-27(32(40)41)26(17-23)20-36)30(38)34-28-9-5-6-16-35(31(28)39)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,28-29H,5-6,9,16,18-19H2,1H3,(H,33,37)(H,34,38)(H,40,41)/t28-,29-/m0/s1
AuxInfo	1/1/N:29,1,2,3,24,25,4,5,26,9,10,11,6,7,8,27,12,30,31,20,22,17,18,13,14,16,15,28,32,23,19,21,35,34,33,37,39,40,36,38,41/E:(3,4)(7,8)(10,11)(13,14)(40,41)/F:29,1,2,3,24,25,4,5,26,9,10,11,6,7,8,27,12,30,31,20,22,17,18,13,14,16,15,28,32,23,19,21,35,34,33,37,39,40,36,41,38/E:(3,4)(7,8)(10,11)(13,14)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;d4s5;s6d7s13;s8;s12d15;s9d10;s11d12;;s16;s15;;;;s24;s24;s25;s19s26;s22;s18;s17;s23s30;s19s27s31;s23s28;s22s32;d19;d20;d21;d22;d23;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s31;s31;s32;s34;s35;s41;/rC:-.4018,9.2215,0;.4598,8.7139,0;-1.275,8.7342,0;.4481,7.7088,0;-1.2868,7.7291,0;.4246,5.7037,0;-1.3103,5.724,0;-7.621,.3721,0;.4128,4.6986,0;-1.3221,4.7189,0;-6.8415,-.2626,0;-5.746,1.0828,0;-.4253,7.2113,0;-.437,6.2113,0;-7.459,1.3589,0;-6.5255,1.7175,0;-.4606,4.2011,0;-5.9,.0895,0;-1.3907,1.7794,0;-6.3678,2.705,0;-8.2344,1.9903,0;-3.7328,-2.792,0;-3.7177,-.3978,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-2.9574,-3.4234,0;-5.1246,-.5419,0;-.4723,3.2011,0;-4.3491,-1.1733,0;-.484,2.2012,0;-2.7305,-.5569,0;-3.5737,-1.8047,0;-2.1649,2.4123,0;-7.1442,3.3353,0;-9.169,1.6345,0;-4.6673,-3.1478,0;-4.0736,.5367,0;-8.0753,2.9776,0;-.3959,9.7215,0;.8954,8.9594,0;-1.7047,8.9899,0;.8789,7.455,0;-1.7234,7.4855,0;.8601,5.9492,0;-1.74,5.9797,0;-8.0885,.1949,0;.8436,4.4448,0;-1.7587,4.4753,0;-6.9225,-.756,0;-5.2792,1.2621,0;-5.9008,2.8836,0;.448,-.222,0;-.1158,-.4864,0;1.0884,.9891,0;.9435,.3817,0;-.8985,-.4811,0;-1.4582,-.2057,0;.5343,2.2417,0;.9188,1.7515,0;-2.0737,1.0218,0;-2.6416,-3.0356,0;-3.2731,-3.8111,0;-2.5696,-3.7391,0;-5.4403,-.9296,0;-4.8089,-.1541,0;.0277,3.1953,0;-.9723,3.207,0;-4.6649,-1.561,0;-2.5525,-1.0242,0;-3.1064,-1.6268,0;-8.4631,3.2933,0;
Duplicates	DB03268
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03268.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03268.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03268.sdf