CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01773 (2004)

Formula C₂₅H₃₈N₃O₁₀P

MW 571.56

InChIKey JSBQUMXQEBZYPW-WVGUDAGFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 39

Number_Rings 2

Number_Bonds 78

Rotat_Bonds 22

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 13

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.05

logP 3.1975

PSA 203.82

MR 141.418

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -514.40117

PM7_Total_Energy_ev -7275.98918

PM7_Electronic_Energy_ev -72642.78362

PM7_Dipole_Debye 2.6184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.069

PM7_LUMO_Energy_ev -1.052

PM7_COSMO_Area_square_ang 514.04

PM7_COSMO_Volue_cubic_ang 704.96

PM7_Electron_Affinity_ev 1.052

PM7_Ionization_Energy_ev 9.069

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -5.0605

PM7_Electronigativity_ev 5.0605

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 3.1942946551078957

OPENEYE_Name (4~{S})-4-[[carboxymethyl-[(4-phosphonooxyphenyl)methyl]carbamoyl]amino]-5-[3-cyclohexylpropyl(methyl)amino]-5-oxo-pentanoic acid

SMILES c1cc(ccc1CN(C(=O)NC(C(=O)N(C)CCCC2CCCCC2)CCC(=O)O)CC(=O)O)OP(=O)(O)O

Canonical_SMILES OC(=O)CC[C@@H](C(=O)N(CCCC1CCCCC1)C)NC(=O)N(Cc1ccc(cc1)OP(=O)(O)O)CC(=O)O

InChI 1/C25H38N3O10P/c1-27(15-5-8-18-6-3-2-4-7-18)24(33)21(13-14-22(29)30)26-25(34)28(17-23(31)32)16-19-9-11-20(12-10-19)38-39(35,36)37/h9-12,18,21H,2-8,13-17H2,1H3,(H,26,34)(H,29,30)(H,31,32)(H2,35,36,37)/f/h26,29,31,35-36H

InChI_3D 1S/C25H38N3O10P/c1-27(15-5-8-18-6-3-2-4-7-18)24(33)21(13-14-22(29)30)26-25(34)28(17-23(31)32)16-19-9-11-20(12-10-19)38-39(35,36)37/h9-12,18,21H,2-8,13-17H2,1H3,(H,26,34)(H,29,30)(H,31,32)(H2,35,36,37)/t21-/m0/s1

AuxInfo 1/1/N:17,11,12,13,23,14,15,21,1,2,3,4,22,19,24,18,20,16,5,6,25,8,9,7,10,26,27,28,30,34,31,35,29,32,33,36,37,38,39/E:(3,4)(6,7)(9,10)(11,12)(29,30)(31,32)(35,36,37)/F:17,11,12,13,23,14,15,21,1,2,3,4,22,19,24,18,20,16,5,6,25,8,9,7,10,26,27,28,34,30,35,31,29,32,36,37,33,38,39/E:(3,4)(6,7)(9,10)(11,12)(35,36)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;s12;s13;s14s15;;s5;s8;s9;s16;s19;s21;s23;s7s22;s10s25;s7s17s24;s10s18s20;d7;d8;d9;d10;;s8;s9;;;s6;d33s36s37s38;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s34;s35;s36;s37;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.2321,-4.866,0;-3.9641,-4.134,0;1.7321,-3,0;-.866,-2.5,0;2.5335,-10.5296,0;2.3607,-9.5446,0;1.7705,-11.1761,0;1.4155,-9.2026,0;.8253,-10.8341,0;.6429,-9.8457,0;-2.7321,-5.7321,0;0,-1,0;-3.0981,-3.634,0;.866,-2.5,0;-.2321,-8.3301,0;-2.2321,-3.134,0;-.7321,-7.4641,0;-1.2321,-6.5981,0;-1.7321,-4,0;-.866,-3.5,0;-1.7321,-5.7321,0;0,-2,0;-.2321,-4.866,0;-3.9641,-5.134,0;1.7321,-4,0;-1.7321,-2,0;-1.7321,4.7604,0;-4.8301,-3.634,0;2.5981,-2.5,0;-.366,5.1264,0;-1.366,3.3944,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.7847,-10.9618,0;3.0031,-10.3581,0;2.8607,-9.5445,0;2.4471,-9.0521,0;1.5218,-11.6098,0;2.1548,-11.496,0;1.6655,-8.7696,0;1.0331,-8.8805,0;.3253,-10.8371,0;.7404,-11.3269,0;.1738,-10.0185,0;-2.7321,-5.2321,0;-2.7321,-6.2321,0;-3.2321,-5.7321,0;.5,-1,0;-.5,-1,0;-2.8481,-4.067,0;-3.3481,-3.201,0;.616,-2.933,0;1.116,-2.067,0;.201,-8.0801,0;-.6651,-8.5801,0;-2.4821,-2.701,0;-1.799,-2.884,0;-.299,-7.2141,0;-1.1651,-7.7141,0;-.799,-6.3481,0;-1.6651,-6.8481,0;-2.1651,-4.25,0;-.433,-3.75,0;-5.2631,-3.884,0;3.0311,-2.75,0;-.616,5.5594,0;-1.866,3.3944,0;

Duplicates DB01773

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01773.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01773.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01773.sdf

Formula	C₂₅H₃₈N₃O₁₀P
MW	571.56
InChIKey	JSBQUMXQEBZYPW-WVGUDAGFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	39
Number_Rings	2
Number_Bonds	78
Rotat_Bonds	22
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	13
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.05
logP	3.1975
PSA	203.82
MR	141.418
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-514.40117
PM7_Total_Energy_ev	-7275.98918
PM7_Electronic_Energy_ev	-72642.78362
PM7_Dipole_Debye	2.6184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.069
PM7_LUMO_Energy_ev	-1.052
PM7_COSMO_Area_square_ang	514.04
PM7_COSMO_Volue_cubic_ang	704.96
PM7_Electron_Affinity_ev	1.052
PM7_Ionization_Energy_ev	9.069
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-5.0605
PM7_Electronigativity_ev	5.0605
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	3.1942946551078957
OPENEYE_Name	(4~{S})-4-[[carboxymethyl-[(4-phosphonooxyphenyl)methyl]carbamoyl]amino]-5-[3-cyclohexylpropyl(methyl)amino]-5-oxo-pentanoic acid
SMILES	c1cc(ccc1CN(C(=O)NC(C(=O)N(C)CCCC2CCCCC2)CCC(=O)O)CC(=O)O)OP(=O)(O)O
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)N(CCCC1CCCCC1)C)NC(=O)N(Cc1ccc(cc1)OP(=O)(O)O)CC(=O)O
InChI	1/C25H38N3O10P/c1-27(15-5-8-18-6-3-2-4-7-18)24(33)21(13-14-22(29)30)26-25(34)28(17-23(31)32)16-19-9-11-20(12-10-19)38-39(35,36)37/h9-12,18,21H,2-8,13-17H2,1H3,(H,26,34)(H,29,30)(H,31,32)(H2,35,36,37)/f/h26,29,31,35-36H
InChI_3D	1S/C25H38N3O10P/c1-27(15-5-8-18-6-3-2-4-7-18)24(33)21(13-14-22(29)30)26-25(34)28(17-23(31)32)16-19-9-11-20(12-10-19)38-39(35,36)37/h9-12,18,21H,2-8,13-17H2,1H3,(H,26,34)(H,29,30)(H,31,32)(H2,35,36,37)/t21-/m0/s1
AuxInfo	1/1/N:17,11,12,13,23,14,15,21,1,2,3,4,22,19,24,18,20,16,5,6,25,8,9,7,10,26,27,28,30,34,31,35,29,32,33,36,37,38,39/E:(3,4)(6,7)(9,10)(11,12)(29,30)(31,32)(35,36,37)/F:17,11,12,13,23,14,15,21,1,2,3,4,22,19,24,18,20,16,5,6,25,8,9,7,10,26,27,28,34,30,35,31,29,32,36,37,33,38,39/E:(3,4)(6,7)(9,10)(11,12)(35,36)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s11;s11;s12;s13;s14s15;;s5;s8;s9;s16;s19;s21;s23;s7s22;s10s25;s7s17s24;s10s18s20;d7;d8;d9;d10;;s8;s9;;;s6;d33s36s37s38;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s34;s35;s36;s37;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.2321,-4.866,0;-3.9641,-4.134,0;1.7321,-3,0;-.866,-2.5,0;2.5335,-10.5296,0;2.3607,-9.5446,0;1.7705,-11.1761,0;1.4155,-9.2026,0;.8253,-10.8341,0;.6429,-9.8457,0;-2.7321,-5.7321,0;0,-1,0;-3.0981,-3.634,0;.866,-2.5,0;-.2321,-8.3301,0;-2.2321,-3.134,0;-.7321,-7.4641,0;-1.2321,-6.5981,0;-1.7321,-4,0;-.866,-3.5,0;-1.7321,-5.7321,0;0,-2,0;-.2321,-4.866,0;-3.9641,-5.134,0;1.7321,-4,0;-1.7321,-2,0;-1.7321,4.7604,0;-4.8301,-3.634,0;2.5981,-2.5,0;-.366,5.1264,0;-1.366,3.3944,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.7847,-10.9618,0;3.0031,-10.3581,0;2.8607,-9.5445,0;2.4471,-9.0521,0;1.5218,-11.6098,0;2.1548,-11.496,0;1.6655,-8.7696,0;1.0331,-8.8805,0;.3253,-10.8371,0;.7404,-11.3269,0;.1738,-10.0185,0;-2.7321,-5.2321,0;-2.7321,-6.2321,0;-3.2321,-5.7321,0;.5,-1,0;-.5,-1,0;-2.8481,-4.067,0;-3.3481,-3.201,0;.616,-2.933,0;1.116,-2.067,0;.201,-8.0801,0;-.6651,-8.5801,0;-2.4821,-2.701,0;-1.799,-2.884,0;-.299,-7.2141,0;-1.1651,-7.7141,0;-.799,-6.3481,0;-1.6651,-6.8481,0;-2.1651,-4.25,0;-.433,-3.75,0;-5.2631,-3.884,0;3.0311,-2.75,0;-.616,5.5594,0;-1.866,3.3944,0;
Duplicates	DB01773
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01773.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01773.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01773.sdf