CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03104_t1 (3385)

Formula C₃₃H₃₂N₃O₆

MW 566.63

InChIKey IFKKMQSBZLSJIU-GZTLOJDSNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 75

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.6

logP 4.3495

PSA 133.21

MR 162.924

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.00389

PM7_Total_Energy_ev -6817.83267

PM7_Electronic_Energy_ev -67845.71664

PM7_Dipole_Debye 35.03473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.194

PM7_LUMO_Energy_ev 0.786

PM7_COSMO_Area_square_ang 547.15

PM7_COSMO_Volue_cubic_ang 693.78

PM7_Electron_Affinity_ev -0.786

PM7_Ionization_Energy_ev 5.194

PM7_Energy_Gap_ev 5.98

PM7_Global_Hardness_ev 2.99

PM7_Global_Softness_ev 0.33444816053511706

PM7_Chemical_Potential_ev -2.204

PM7_Electronigativity_ev 2.204

PM7_Back_Donation_Energy_ev -0.7475

PM7_Electrophilicity_ev 0.8123103678929766

OPENEYE_Name 2-[4-[(2~{Z})-2-acetylimino-3-oxo-3-[[(3~{S})-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-formyl-phenyl]acetate

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

Canonical_SMILES O=Cc1cc(ccc1CC(=O)O)C/C(=N/C(=O)C)/C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1

InChI 1/C33H33N3O6/c1-22(38)34-30(18-24-12-15-27(19-31(39)40)28(17-24)21-37)32(41)35-29-9-5-6-16-36(33(29)42)20-23-10-13-26(14-11-23)25-7-3-2-4-8-25/h2-4,7-8,10-15,17,21,29H,5-6,9,16,18-20H2,1H3,(H,35,41)(H,39,40)/p-1/fC33H32N3O6/h35H/q-1

InChI_3D 1S/C33H33N3O6/c1-22(38)34-30(18-24-12-15-27(19-31(39)40)28(17-24)21-37)32(41)35-29-9-5-6-16-36(33(29)42)20-23-10-13-26(14-11-23)25-7-3-2-4-8-25/h2-4,7-8,10-15,17,21,29H,5-6,9,16,18-20H2,1H3,(H,35,41)(H,39,40)/b34-30-/t29-/m0/s1

AuxInfo 1/1/N:31,1,2,3,26,27,4,5,28,9,10,8,6,7,11,29,12,20,32,33,21,24,17,15,13,14,18,16,30,22,25,23,19,35,36,34,38,40,41,42,39,37/E:(3,4)(7,8)(10,11)(13,14)(39,40)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;d4s5;s6d7s13;s8d12;s12;s9d10;s11d16;;s15;s16;s20;s22;;;;s26;s26;s27;s19s28;s24;s18s25;s17;s19s29s33;w22s24;s23s30;d19;d21;d23;d24;d25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s33;s33;s36;/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;-4.2711,-3.816,0;.4128,4.6986,0;-1.3221,4.7189,0;-3.9134,-4.7554,0;-2.6497,-3.1986,0;-.4253,7.2113,0;-.437,6.2113,0;-3.6374,-3.0424,0;-2.292,-4.138,0;-.4606,4.2011,0;-2.922,-4.9212,0;-1.3907,1.7794,0;-3.9933,-2.1078,0;-1.3043,-4.2942,0;-4.3491,-1.1733,0;-3.7177,-.3978,0;-5.6923,-.0796,0;-2.2103,-6.7903,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-6.6795,.0795,0;-2.5662,-5.8557,0;-.4723,3.2011,0;-.484,2.2012,0;-5.3364,-1.0142,0;-2.7305,-.5569,0;-2.1649,2.4123,0;-.6751,-3.5169,0;-4.0736,.5367,0;-5.0608,.6958,0;-1.2231,-6.9494,0;-2.8418,-7.5657,0;-.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;-4.7646,-3.7357,0;.8436,4.4448,0;-1.7587,4.4753,0;-4.2303,-5.1422,0;-2.3346,-2.8104,0;-3.526,-1.9299,0;-4.4606,-2.2857,0;-1.125,-4.7609,0;.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;-6.6,.5731,0;-6.7591,-.4142,0;-7.1732,.159,0;-3.0335,-6.0336,0;-2.0989,-5.6778,0;.0277,3.1953,0;-.9723,3.207,0;-2.5525,-1.0242,0;

Duplicates DB03104_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03104_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03104_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03104_t1.sdf

Formula	C₃₃H₃₂N₃O₆
MW	566.63
InChIKey	IFKKMQSBZLSJIU-GZTLOJDSNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	75
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.6
logP	4.3495
PSA	133.21
MR	162.924
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.00389
PM7_Total_Energy_ev	-6817.83267
PM7_Electronic_Energy_ev	-67845.71664
PM7_Dipole_Debye	35.03473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.194
PM7_LUMO_Energy_ev	0.786
PM7_COSMO_Area_square_ang	547.15
PM7_COSMO_Volue_cubic_ang	693.78
PM7_Electron_Affinity_ev	-0.786
PM7_Ionization_Energy_ev	5.194
PM7_Energy_Gap_ev	5.98
PM7_Global_Hardness_ev	2.99
PM7_Global_Softness_ev	0.33444816053511706
PM7_Chemical_Potential_ev	-2.204
PM7_Electronigativity_ev	2.204
PM7_Back_Donation_Energy_ev	-0.7475
PM7_Electrophilicity_ev	0.8123103678929766
OPENEYE_Name	2-[4-[(2~{Z})-2-acetylimino-3-oxo-3-[[(3~{S})-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-formyl-phenyl]acetate
SMILES	c1ccc(cc1)c2ccc(cc2)CN3C(=O)C(CCCC3)NC(=O)C(=NC(=O)C)Cc4ccc(c(c4)C=O)CC(=O)[O-]
Canonical_SMILES	O=Cc1cc(ccc1CC(=O)O)C/C(=N/C(=O)C)/C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1
InChI	1/C33H33N3O6/c1-22(38)34-30(18-24-12-15-27(19-31(39)40)28(17-24)21-37)32(41)35-29-9-5-6-16-36(33(29)42)20-23-10-13-26(14-11-23)25-7-3-2-4-8-25/h2-4,7-8,10-15,17,21,29H,5-6,9,16,18-20H2,1H3,(H,35,41)(H,39,40)/p-1/fC33H32N3O6/h35H/q-1
InChI_3D	1S/C33H33N3O6/c1-22(38)34-30(18-24-12-15-27(19-31(39)40)28(17-24)21-37)32(41)35-29-9-5-6-16-36(33(29)42)20-23-10-13-26(14-11-23)25-7-3-2-4-8-25/h2-4,7-8,10-15,17,21,29H,5-6,9,16,18-20H2,1H3,(H,35,41)(H,39,40)/b34-30-/t29-/m0/s1
AuxInfo	1/1/N:31,1,2,3,26,27,4,5,28,9,10,8,6,7,11,29,12,20,32,33,21,24,17,15,13,14,18,16,30,22,25,23,19,35,36,34,38,40,41,42,39,37/E:(3,4)(7,8)(10,11)(13,14)(39,40)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;d4s5;s6d7s13;s8d12;s12;s9d10;s11d16;;s15;s16;s20;s22;;;;s26;s26;s27;s19s28;s24;s18s25;s17;s19s29s33;w22s24;s23s30;d19;d21;d23;d24;d25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s33;s33;s36;/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;-4.2711,-3.816,0;.4128,4.6986,0;-1.3221,4.7189,0;-3.9134,-4.7554,0;-2.6497,-3.1986,0;-.4253,7.2113,0;-.437,6.2113,0;-3.6374,-3.0424,0;-2.292,-4.138,0;-.4606,4.2011,0;-2.922,-4.9212,0;-1.3907,1.7794,0;-3.9933,-2.1078,0;-1.3043,-4.2942,0;-4.3491,-1.1733,0;-3.7177,-.3978,0;-5.6923,-.0796,0;-2.2103,-6.7903,0;;.6361,.776,0;-1.0058,.0072,0;.4188,1.7552,0;-1.6255,.8001,0;-6.6795,.0795,0;-2.5662,-5.8557,0;-.4723,3.2011,0;-.484,2.2012,0;-5.3364,-1.0142,0;-2.7305,-.5569,0;-2.1649,2.4123,0;-.6751,-3.5169,0;-4.0736,.5367,0;-5.0608,.6958,0;-1.2231,-6.9494,0;-2.8418,-7.5657,0;-.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;-4.7646,-3.7357,0;.8436,4.4448,0;-1.7587,4.4753,0;-4.2303,-5.1422,0;-2.3346,-2.8104,0;-3.526,-1.9299,0;-4.4606,-2.2857,0;-1.125,-4.7609,0;.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;-6.6,.5731,0;-6.7591,-.4142,0;-7.1732,.159,0;-3.0335,-6.0336,0;-2.0989,-5.6778,0;.0277,3.1953,0;-.9723,3.207,0;-2.5525,-1.0242,0;
Duplicates	DB03104_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03104_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03104_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03104_t1.sdf