CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03591 (3872)

Formula C₃₁H₃₄F₂N₃O₆P

MW 613.6

InChIKey LVZDQVATAQEMCX-OUBBEOHTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.49

logP 5.045

PSA 145.85

MR 161.047

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -373.58906

PM7_Total_Energy_ev -7708.09277

PM7_Electronic_Energy_ev -77604.93743

PM7_Dipole_Debye 7.08649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev -0.52

PM7_COSMO_Area_square_ang 550.49

PM7_COSMO_Volue_cubic_ang 723.18

PM7_Electron_Affinity_ev 0.52

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 8.672

PM7_Global_Hardness_ev 4.336

PM7_Global_Softness_ev 0.23062730627306274

PM7_Chemical_Potential_ev -4.856

PM7_Electronigativity_ev 4.856

PM7_Back_Donation_Energy_ev -1.084

PM7_Electrophilicity_ev 2.719180811808118

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

SMILES c1ccc(cc1)c2ccc(cc2)CN3C(=O)C(CCCC3)NC(=O)C(Cc4ccc(cc4)C(F)(F)P(=O)(O)O)NC(=O)C

Canonical_SMILES CC(=O)N[C@H](C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)Cc1ccc(cc1)C(P(=O)(O)O)(F)F

InChI 1/C31H34F2N3O6P/c1-21(37)34-28(19-22-12-16-26(17-13-22)31(32,33)43(40,41)42)29(38)35-27-9-5-6-18-36(30(27)39)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,34,37)(H,35,38)(H2,40,41,42)/f/h34-35,40-41H

InChI_3D 1S/C31H34F2N3O6P/c1-21(37)34-28(19-22-12-16-26(17-13-22)31(32,33)43(40,41)42)29(38)35-27-9-5-6-18-36(30(27)39)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,34,37)(H,35,38)(H2,40,41,42)/t27-,28-/m0/s1

AuxInfo 1/1/N:27,1,2,3,22,23,4,5,24,8,9,10,11,6,7,12,13,25,28,29,20,16,17,14,15,18,26,30,21,19,31,41,42,34,33,32,36,37,35,38,39,40,43/E:(3,4)(7,8)(10,11)(12,13)(14,15)(16,17)(32,33)(40,41,42)/F:27,1,2,3,22,23,4,5,24,8,9,10,11,6,7,12,13,25,28,29,20,16,17,14,15,18,26,30,21,19,31,41,42,34,33,32,36,37,35,39,40,38,43/E:(3,4)(7,8)(10,11)(12,13)(14,15)(16,17)(32,33)(40,41)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOFFPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;d4s5;s6d7s14;s10d11;s8d9;s12d13;;;;;s22;s22;s23;s19s24;s20;s16;s17;s21s28;s18;s19s25s29;s21s26;s20s30;d19;d20;d21;;;;s31;s31;s31d38s39s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s33;s34;s39;s40;/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;.4128,4.6986,0;-1.3221,4.7189,0;-5.7381,1.0764,0;-6.8336,-.269,0;-6.5176,1.7111,0;-7.6131,.3657,0;-.4253,7.2113,0;-.437,6.2113,0;-5.9,.0895,0;-.4606,4.2011,0;-7.459,1.3589,0;-1.3907,1.7794,0;-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;-8.2344,1.9903,0;-.484,2.2012,0;-2.7305,-.5569,0;-3.5737,-1.8047,0;-2.1649,2.4123,0;-4.6673,-3.1478,0;-4.0736,.5367,0;-8.3785,3.3972,0;-9.6413,1.8463,0;-9.7853,3.2532,0;-7.603,2.7658,0;-8.8659,1.2149,0;-9.0099,2.6218,0;-.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;.8436,4.4448,0;-1.7587,4.4753,0;-5.2705,1.2536,0;-6.9124,-.7628,0;-6.4366,2.2045,0;-8.0798,.1864,0;.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;-10.1349,1.9259,0;-9.7058,3.7468,0;

Duplicates DB03591

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03591.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03591.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03591.sdf

Formula	C₃₁H₃₄F₂N₃O₆P
MW	613.6
InChIKey	LVZDQVATAQEMCX-OUBBEOHTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.49
logP	5.045
PSA	145.85
MR	161.047
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-373.58906
PM7_Total_Energy_ev	-7708.09277
PM7_Electronic_Energy_ev	-77604.93743
PM7_Dipole_Debye	7.08649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	-0.52
PM7_COSMO_Area_square_ang	550.49
PM7_COSMO_Volue_cubic_ang	723.18
PM7_Electron_Affinity_ev	0.52
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	8.672
PM7_Global_Hardness_ev	4.336
PM7_Global_Softness_ev	0.23062730627306274
PM7_Chemical_Potential_ev	-4.856
PM7_Electronigativity_ev	4.856
PM7_Back_Donation_Energy_ev	-1.084
PM7_Electrophilicity_ev	2.719180811808118
OPENEYE_Name	[[4-[(2~{S})-2-acetamido-3-oxo-3-[[(3~{S})-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]phenyl]-difluoro-methyl]phosphonic acid
SMILES	c1ccc(cc1)c2ccc(cc2)CN3C(=O)C(CCCC3)NC(=O)C(Cc4ccc(cc4)C(F)(F)P(=O)(O)O)NC(=O)C
Canonical_SMILES	CC(=O)N[C@H](C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)Cc1ccc(cc1)C(P(=O)(O)O)(F)F
InChI	1/C31H34F2N3O6P/c1-21(37)34-28(19-22-12-16-26(17-13-22)31(32,33)43(40,41)42)29(38)35-27-9-5-6-18-36(30(27)39)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,34,37)(H,35,38)(H2,40,41,42)/f/h34-35,40-41H
InChI_3D	1S/C31H34F2N3O6P/c1-21(37)34-28(19-22-12-16-26(17-13-22)31(32,33)43(40,41)42)29(38)35-27-9-5-6-18-36(30(27)39)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,34,37)(H,35,38)(H2,40,41,42)/t27-,28-/m0/s1
AuxInfo	1/1/N:27,1,2,3,22,23,4,5,24,8,9,10,11,6,7,12,13,25,28,29,20,16,17,14,15,18,26,30,21,19,31,41,42,34,33,32,36,37,35,38,39,40,43/E:(3,4)(7,8)(10,11)(12,13)(14,15)(16,17)(32,33)(40,41,42)/F:27,1,2,3,22,23,4,5,24,8,9,10,11,6,7,12,13,25,28,29,20,16,17,14,15,18,26,30,21,19,31,41,42,34,33,32,36,37,35,39,40,38,43/E:(3,4)(7,8)(10,11)(12,13)(14,15)(16,17)(32,33)(40,41)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOFFPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;d4s5;s6d7s14;s10d11;s8d9;s12d13;;;;;s22;s22;s23;s19s24;s20;s16;s17;s21s28;s18;s19s25s29;s21s26;s20s30;d19;d20;d21;;;;s31;s31;s31d38s39s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s33;s34;s39;s40;/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;.4128,4.6986,0;-1.3221,4.7189,0;-5.7381,1.0764,0;-6.8336,-.269,0;-6.5176,1.7111,0;-7.6131,.3657,0;-.4253,7.2113,0;-.437,6.2113,0;-5.9,.0895,0;-.4606,4.2011,0;-7.459,1.3589,0;-1.3907,1.7794,0;-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;-8.2344,1.9903,0;-.484,2.2012,0;-2.7305,-.5569,0;-3.5737,-1.8047,0;-2.1649,2.4123,0;-4.6673,-3.1478,0;-4.0736,.5367,0;-8.3785,3.3972,0;-9.6413,1.8463,0;-9.7853,3.2532,0;-7.603,2.7658,0;-8.8659,1.2149,0;-9.0099,2.6218,0;-.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;.8436,4.4448,0;-1.7587,4.4753,0;-5.2705,1.2536,0;-6.9124,-.7628,0;-6.4366,2.2045,0;-8.0798,.1864,0;.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;-10.1349,1.9259,0;-9.7058,3.7468,0;
Duplicates	DB03591
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03591.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03591.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03591.sdf