CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02336 (2601)

Formula C₃₀H₃₅N₃O₉P₂

MW 643.57

InChIKey WCMLXBUNHNAMNH-WHNWRHJQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 16

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 12

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 2.69

logP 2.424

PSA 213.19

MR 168.465

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0

PM7_Total_Energy_ev 0

PM7_Electronic_Energy_ev 0

PM7_Dipole_Debye 0

PM7_HOMO_Energy_ev 0

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 0

PM7_COSMO_Volue_cubic_ang 0

PM7_Electron_Affinity_ev 0

PM7_Ionization_Energy_ev 0

PM7_Energy_Gap_ev 0

PM7_Global_Hardness_ev 0

PM7_Global_Softness_ev 0

PM7_Chemical_Potential_ev 0

PM7_Electronigativity_ev 0

PM7_Back_Donation_Energy_ev 0

PM7_Electrophilicity_ev 0

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

SMILES c1ccc(cc1)c2ccc(cc2)CN3C(=O)C(CCCC3)NC(=O)C(Cc4ccc(c(c4)P(=O)(O)O)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(c(c1)P(=O)(O)O)P(=O)(O)O

InChI 1/C30H35N3O9P2/c1-20(34)31-26(17-22-12-15-27(43(37,38)39)28(18-22)44(40,41)42)29(35)32-25-9-5-6-16-33(30(25)36)19-21-10-13-24(14-11-21)23-7-3-2-4-8-23/h2-4,7-8,10-15,18,25-26H,5-6,9,16-17,19H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)(H2,40,41,42)/f/h31-32,37-38,40-41H

InChI_3D 1S/C30H35N3O9P2/c1-20(34)31-26(17-22-12-15-27(43(37,38)39)28(18-22)44(40,41)42)29(35)32-25-9-5-6-16-33(30(25)36)19-21-10-13-24(14-11-21)23-7-3-2-4-8-23/h2-4,7-8,10-15,18,25-26H,5-6,9,16-17,19H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)(H2,40,41,42)/t25-,26-/m0/s1

AuxInfo 1/1/N:27,1,2,3,22,23,4,5,24,8,9,10,6,7,11,25,28,12,29,20,15,16,13,14,26,30,17,18,21,19,33,32,31,35,36,34,37,39,40,38,41,42,43,44/E:(3,4)(7,8)(10,11)(13,14)(37,38,39)(40,41,42)/F:27,1,2,3,22,23,4,5,24,8,9,10,6,7,11,25,28,12,29,20,15,16,13,14,26,30,17,18,21,19,33,32,31,35,36,34,39,40,37,41,42,38,43,44/E:(3,4)(7,8)(10,11)(13,14)(37,38)(40,41)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7s13;s8d9;s10d12;s11;s12d17;;;;;s22;s22;s23;s19s24;s20;s16;s15;s21s28;s19s25s29;s21s26;s20s30;d19;d20;d21;;;;;;;s17d37s39s40;s18d38s41s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s32;s33;s39;s40;s41;s42;/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;;.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;-4.6673,-3.1478,0;-4.0736,.5367,0;-9.442,1.6938,0;-9.6131,.6791,0;-8.1723,3.2391,0;-9.5798,3.1013,0;-8.9041,-1.191,0;-10.1936,-.6105,0;-8.8072,2.4665,0;-9.2586,-.256,0;-.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;-4.6649,-1.561,0;-2.5525,-1.0242,0;-3.1064,-1.6268,0;-8.3482,3.7072,0;-10.0479,2.9254,0;-9.2203,-1.5783,0;-10.5809,-.2942,0;

Duplicates DB02336

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02336.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02336.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02336.sdf

Formula	C₃₀H₃₅N₃O₉P₂
MW	643.57
InChIKey	WCMLXBUNHNAMNH-WHNWRHJQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	16
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	12
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	2.69
logP	2.424
PSA	213.19
MR	168.465
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0
PM7_Total_Energy_ev	0
PM7_Electronic_Energy_ev	0
PM7_Dipole_Debye	0
PM7_HOMO_Energy_ev	0
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	0
PM7_COSMO_Volue_cubic_ang	0
PM7_Electron_Affinity_ev	0
PM7_Ionization_Energy_ev	0
PM7_Energy_Gap_ev	0
PM7_Global_Hardness_ev	0
PM7_Global_Softness_ev	0
PM7_Chemical_Potential_ev	0
PM7_Electronigativity_ev	0
PM7_Back_Donation_Energy_ev	0
PM7_Electrophilicity_ev	0
OPENEYE_Name	[4-[(2~{S})-2-acetamido-3-oxo-3-[[(3~{S})-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-phosphono-phenyl]phosphonic acid
SMILES	c1ccc(cc1)c2ccc(cc2)CN3C(=O)C(CCCC3)NC(=O)C(Cc4ccc(c(c4)P(=O)(O)O)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(c(c1)P(=O)(O)O)P(=O)(O)O
InChI	1/C30H35N3O9P2/c1-20(34)31-26(17-22-12-15-27(43(37,38)39)28(18-22)44(40,41)42)29(35)32-25-9-5-6-16-33(30(25)36)19-21-10-13-24(14-11-21)23-7-3-2-4-8-23/h2-4,7-8,10-15,18,25-26H,5-6,9,16-17,19H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)(H2,40,41,42)/f/h31-32,37-38,40-41H
InChI_3D	1S/C30H35N3O9P2/c1-20(34)31-26(17-22-12-15-27(43(37,38)39)28(18-22)44(40,41)42)29(35)32-25-9-5-6-16-33(30(25)36)19-21-10-13-24(14-11-21)23-7-3-2-4-8-23/h2-4,7-8,10-15,18,25-26H,5-6,9,16-17,19H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)(H2,40,41,42)/t25-,26-/m0/s1
AuxInfo	1/1/N:27,1,2,3,22,23,4,5,24,8,9,10,6,7,11,25,28,12,29,20,15,16,13,14,26,30,17,18,21,19,33,32,31,35,36,34,37,39,40,38,41,42,43,44/E:(3,4)(7,8)(10,11)(13,14)(37,38,39)(40,41,42)/F:27,1,2,3,22,23,4,5,24,8,9,10,6,7,11,25,28,12,29,20,15,16,13,14,26,30,17,18,21,19,33,32,31,35,36,34,39,40,37,41,42,38,43,44/E:(3,4)(7,8)(10,11)(13,14)(37,38)(40,41)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d10;;d4s5;s6d7s13;s8d9;s10d12;s11;s12d17;;;;;s22;s22;s23;s19s24;s20;s16;s15;s21s28;s19s25s29;s21s26;s20s30;d19;d20;d21;;;;;;;s17d37s39s40;s18d38s41s42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s32;s33;s39;s40;s41;s42;/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;;.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;-4.6673,-3.1478,0;-4.0736,.5367,0;-9.442,1.6938,0;-9.6131,.6791,0;-8.1723,3.2391,0;-9.5798,3.1013,0;-8.9041,-1.191,0;-10.1936,-.6105,0;-8.8072,2.4665,0;-9.2586,-.256,0;-.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;-4.6649,-1.561,0;-2.5525,-1.0242,0;-3.1064,-1.6268,0;-8.3482,3.7072,0;-10.0479,2.9254,0;-9.2203,-1.5783,0;-10.5809,-.2942,0;
Duplicates	DB02336
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02336.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02336.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02336.sdf