CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01908 (2144)

Formula C₃₂H₃₆N₃O₉P

MW 637.63

InChIKey MWEWSHNGVWABKG-WGEKTZOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 12

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.58

logP 3.0844

PSA 192.38

MR 169.857

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -387.22115

PM7_Total_Energy_ev -7811.82039

PM7_Electronic_Energy_ev -84003.93562

PM7_Dipole_Debye 1.67914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.994

PM7_LUMO_Energy_ev -0.648

PM7_COSMO_Area_square_ang 548.94

PM7_COSMO_Volue_cubic_ang 755.01

PM7_Electron_Affinity_ev 0.648

PM7_Ionization_Energy_ev 8.994

PM7_Energy_Gap_ev 8.346

PM7_Global_Hardness_ev 4.173

PM7_Global_Softness_ev 0.23963575365444525

PM7_Chemical_Potential_ev -4.821

PM7_Electronigativity_ev 4.821

PM7_Back_Donation_Energy_ev -1.04325

PM7_Electrophilicity_ev 2.784812005751258

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

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

Canonical_SMILES OC(=O)COc1ccc(cc1P(=O)(O)O)C[C@@H](C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)NC(=O)C

InChI 1/C32H36N3O9P/c1-21(36)33-27(17-23-12-15-28(44-20-30(37)38)29(18-23)45(41,42)43)31(39)34-26-9-5-6-16-35(32(26)40)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,18,26-27H,5-6,9,16-17,19-20H2,1H3,(H,33,36)(H,34,39)(H,37,38)(H2,41,42,43)/f/h33-34,37,41-42H

InChI_3D 1S/C32H36N3O9P/c1-21(36)33-27(17-23-12-15-28(44-20-30(37)38)29(18-23)45(41,42)43)31(39)34-26-9-5-6-16-35(32(26)40)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,18,26-27H,5-6,9,16-17,19-20H2,1H3,(H,33,36)(H,34,39)(H,37,38)(H2,41,42,43)/t26-,27-/m0/s1

AuxInfo 1/1/N:28,1,2,3,23,24,4,5,25,8,9,10,6,7,11,26,29,12,30,31,20,15,16,13,14,27,32,17,18,22,21,19,35,34,33,37,39,41,38,36,40,42,43,44,45/E:(3,4)(7,8)(10,11)(13,14)(37,38)(41,42,43)/F:28,1,2,3,23,24,4,5,25,8,9,10,6,7,11,26,29,12,30,31,20,15,16,13,14,27,32,17,18,22,21,19,35,34,33,37,41,39,38,36,42,43,40,44,45/E:(3,4)(7,8)(10,11)(13,14)(41,42)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7s13;s8d9;s10d12;s11;s12d17;;;;;;s23;s23;s24;s19s25;s20;s16;s15;s22;s21s29;s19s26s30;s21s27;s20s32;d19;d20;d21;d22;;s22;;;s17s31;s18d40s42s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s34;s35;s41;s42;s43;/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;-5.7424,1.0771,0;-6.5151,1.7119,0;-6.84,-.2668,0;-.4253,7.2113,0;-.437,6.2113,0;-.4606,4.2011,0;-5.9,.0895,0;-7.455,1.3555,0;-7.6222,.3644,0;-1.3907,1.7794,0;-3.7328,-2.792,0;-3.7177,-.3978,0;-7.9008,3.9635,0;;.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;-8.0642,2.9769,0;-4.3491,-1.1733,0;-.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;-8.6734,4.5983,0;-8.9118,.945,0;-6.9647,4.3152,0;-8.2028,-.9252,0;-9.4923,-.3446,0;-8.2277,1.9904,0;-8.5573,.0099,0;-.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;-5.2748,1.2543,0;-6.4341,2.2053,0;-6.9188,-.7605,0;.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;-8.5575,3.0586,0;-7.571,2.8952,0;-4.6649,-1.561,0;-2.5525,-1.0242,0;-3.1064,-1.6268,0;-6.883,4.8085,0;-8.519,-1.3124,0;-9.8796,-.0283,0;

Duplicates DB01908

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01908.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01908.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01908.sdf

Formula	C₃₂H₃₆N₃O₉P
MW	637.63
InChIKey	MWEWSHNGVWABKG-WGEKTZOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	12
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.58
logP	3.0844
PSA	192.38
MR	169.857
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-387.22115
PM7_Total_Energy_ev	-7811.82039
PM7_Electronic_Energy_ev	-84003.93562
PM7_Dipole_Debye	1.67914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.994
PM7_LUMO_Energy_ev	-0.648
PM7_COSMO_Area_square_ang	548.94
PM7_COSMO_Volue_cubic_ang	755.01
PM7_Electron_Affinity_ev	0.648
PM7_Ionization_Energy_ev	8.994
PM7_Energy_Gap_ev	8.346
PM7_Global_Hardness_ev	4.173
PM7_Global_Softness_ev	0.23963575365444525
PM7_Chemical_Potential_ev	-4.821
PM7_Electronigativity_ev	4.821
PM7_Back_Donation_Energy_ev	-1.04325
PM7_Electrophilicity_ev	2.784812005751258
OPENEYE_Name	2-[4-[(2~{S})-2-acetamido-3-oxo-3-[[(3~{S})-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-phosphono-phenoxy]acetic acid
SMILES	c1ccc(cc1)c2ccc(cc2)CN3C(=O)C(CCCC3)NC(=O)C(Cc4ccc(c(c4)P(=O)(O)O)OCC(=O)O)NC(=O)C
Canonical_SMILES	OC(=O)COc1ccc(cc1P(=O)(O)O)C[C@@H](C(=O)N[C@H]1CCCCN(C1=O)Cc1ccc(cc1)c1ccccc1)NC(=O)C
InChI	1/C32H36N3O9P/c1-21(36)33-27(17-23-12-15-28(44-20-30(37)38)29(18-23)45(41,42)43)31(39)34-26-9-5-6-16-35(32(26)40)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,18,26-27H,5-6,9,16-17,19-20H2,1H3,(H,33,36)(H,34,39)(H,37,38)(H2,41,42,43)/f/h33-34,37,41-42H
InChI_3D	1S/C32H36N3O9P/c1-21(36)33-27(17-23-12-15-28(44-20-30(37)38)29(18-23)45(41,42)43)31(39)34-26-9-5-6-16-35(32(26)40)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,18,26-27H,5-6,9,16-17,19-20H2,1H3,(H,33,36)(H,34,39)(H,37,38)(H2,41,42,43)/t26-,27-/m0/s1
AuxInfo	1/1/N:28,1,2,3,23,24,4,5,25,8,9,10,6,7,11,26,29,12,30,31,20,15,16,13,14,27,32,17,18,22,21,19,35,34,33,37,39,41,38,36,40,42,43,44,45/E:(3,4)(7,8)(10,11)(13,14)(37,38)(41,42,43)/F:28,1,2,3,23,24,4,5,25,8,9,10,6,7,11,26,29,12,30,31,20,15,16,13,14,27,32,17,18,22,21,19,35,34,33,37,41,39,38,36,42,43,40,44,45/E:(3,4)(7,8)(10,11)(13,14)(41,42)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7s13;s8d9;s10d12;s11;s12d17;;;;;;s23;s23;s24;s19s25;s20;s16;s15;s22;s21s29;s19s26s30;s21s27;s20s32;d19;d20;d21;d22;;s22;;;s17s31;s18d40s42s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s34;s35;s41;s42;s43;/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;-5.7424,1.0771,0;-6.5151,1.7119,0;-6.84,-.2668,0;-.4253,7.2113,0;-.437,6.2113,0;-.4606,4.2011,0;-5.9,.0895,0;-7.455,1.3555,0;-7.6222,.3644,0;-1.3907,1.7794,0;-3.7328,-2.792,0;-3.7177,-.3978,0;-7.9008,3.9635,0;;.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;-8.0642,2.9769,0;-4.3491,-1.1733,0;-.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;-8.6734,4.5983,0;-8.9118,.945,0;-6.9647,4.3152,0;-8.2028,-.9252,0;-9.4923,-.3446,0;-8.2277,1.9904,0;-8.5573,.0099,0;-.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;-5.2748,1.2543,0;-6.4341,2.2053,0;-6.9188,-.7605,0;.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;-8.5575,3.0586,0;-7.571,2.8952,0;-4.6649,-1.561,0;-2.5525,-1.0242,0;-3.1064,-1.6268,0;-6.883,4.8085,0;-8.519,-1.3124,0;-9.8796,-.0283,0;
Duplicates	DB01908
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01908.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01908.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01908.sdf