CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07881_s0 (7387)

Formula C₂₃H₂₉N₂O₇P

MW 476.47

InChIKey DKQZZKSBRCTCQU-YBAGPOMXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 1

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 0

XLogP3 0

XLogP 1.71

logP 3.269

PSA 151.84

MR 122.651

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -326.41029

PM7_Total_Energy_ev -5834.83249

PM7_Electronic_Energy_ev -52088.26683

PM7_Dipole_Debye 3.94698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.139

PM7_LUMO_Energy_ev -0.084

PM7_COSMO_Area_square_ang 450.18

PM7_COSMO_Volue_cubic_ang 571.19

PM7_Electron_Affinity_ev 0.084

PM7_Ionization_Energy_ev 9.139

PM7_Energy_Gap_ev 9.055

PM7_Global_Hardness_ev 4.5275

PM7_Global_Softness_ev 0.22087244616234125

PM7_Chemical_Potential_ev -4.6115

PM7_Electronigativity_ev 4.6115

PM7_Back_Donation_Energy_ev -1.131875

PM7_Electrophilicity_ev 2.3485292379900606

OPENEYE_Name 5-[[(1~{S})-1-[hydroxy-[2-oxo-2-(2-phenylethylamino)ethoxy]phosphoryl]-2-phenyl-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1ccc(cc1)CCNC(=O)COP(=O)(C(Cc2ccccc2)NC(=O)CCCC(=O)O)O

Canonical_SMILES O=C(CO[P@@](=O)([C@@H](Cc1ccccc1)NC(=O)CCCC(=O)O)O)NCCc1ccccc1

InChI 1/C23H29N2O7P/c26-20(12-7-13-23(28)29)25-22(16-19-10-5-2-6-11-19)33(30,31)32-17-21(27)24-15-14-18-8-3-1-4-9-18/h1-6,8-11,22H,7,12-17H2,(H,24,27)(H,25,26)(H,28,29)(H,30,31)/f/h24-25,28,30H

InChI_3D 1S/C23H29N2O7P/c26-20(12-7-13-23(28)29)25-22(16-19-10-5-2-6-11-19)33(30,31)32-17-21(27)24-15-14-18-8-3-1-4-9-18/h1-6,8-11,22H,7,12-17H2,(H,24,27)(H,25,26)(H,28,29)(H,30,31)/t22-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,21,7,8,9,10,18,20,16,22,17,19,11,12,13,14,23,15,24,25,26,27,28,30,29,31,32,33/E:(3,4)(5,6)(8,9)(10,11)(28,29)(30,31)/F:1,2,3,4,5,6,21,7,8,9,10,18,20,16,22,17,19,11,12,13,14,23,15,24,25,26,27,30,28,31,29,32,33/E:(3,4)(5,6)(8,9)(10,11)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s11;s12;s13;s14;s15;s18s20;s16;s17;s14s22;s13s23;d13;d14;d15;;s15;;s19;s23d29s31s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s30;s31;/rC:;.134,12.5208,0;-.8675,.4975,0;.8675,.4975,0;1.0015,12.0233,0;-.7335,12.0233,0;-.8675,1.5027,0;.8675,1.5027,0;1.0015,11.0181,0;-.7335,11.0181,0;0,2.0104,0;.134,10.5104,0;1.634,7.6444,0;-.866,5.5104,0;5.634,7.6444,0;0,3.0104,0;.134,9.5104,0;2.634,7.6444,0;-.866,6.5104,0;4.634,7.6444,0;3.634,7.6444,0;0,4.0104,0;.134,8.5104,0;0,5.0104,0;1.134,8.5104,0;1.134,6.7783,0;-1.7321,5.0104,0;6.134,8.5104,0;-.866,9.5104,0;6.134,6.7783,0;-1.866,8.5104,0;-.866,7.5104,0;-.866,8.5104,0;0,-.5,0;.134,13.0208,0;-1.3001,.2469,0;1.3001,.2469,0;1.4341,12.2739,0;-1.1662,12.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4352,10.7694,0;-1.1673,10.7694,0;-.5,3.0104,0;.5,3.0104,0;.634,9.5104,0;-.366,9.5104,0;2.634,7.1444,0;2.634,8.1444,0;-1.366,6.5104,0;-.366,6.5104,0;4.634,8.1444,0;4.634,7.1444,0;3.634,7.1444,0;3.634,8.1444,0;-.5,4.0104,0;.5,4.0104,0;.134,8.0104,0;.433,5.2604,0;1.384,8.9434,0;6.634,6.7783,0;-2.116,8.0774,0;

Duplicates DB07881_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07881_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07881_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07881_s0.sdf

Formula	C₂₃H₂₉N₂O₇P
MW	476.47
InChIKey	DKQZZKSBRCTCQU-YBAGPOMXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	1
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	0
XLogP3	0
XLogP	1.71
logP	3.269
PSA	151.84
MR	122.651
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-326.41029
PM7_Total_Energy_ev	-5834.83249
PM7_Electronic_Energy_ev	-52088.26683
PM7_Dipole_Debye	3.94698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.139
PM7_LUMO_Energy_ev	-0.084
PM7_COSMO_Area_square_ang	450.18
PM7_COSMO_Volue_cubic_ang	571.19
PM7_Electron_Affinity_ev	0.084
PM7_Ionization_Energy_ev	9.139
PM7_Energy_Gap_ev	9.055
PM7_Global_Hardness_ev	4.5275
PM7_Global_Softness_ev	0.22087244616234125
PM7_Chemical_Potential_ev	-4.6115
PM7_Electronigativity_ev	4.6115
PM7_Back_Donation_Energy_ev	-1.131875
PM7_Electrophilicity_ev	2.3485292379900606
OPENEYE_Name	5-[[(1~{S})-1-[hydroxy-[2-oxo-2-(2-phenylethylamino)ethoxy]phosphoryl]-2-phenyl-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc(cc1)CCNC(=O)COP(=O)(C(Cc2ccccc2)NC(=O)CCCC(=O)O)O
Canonical_SMILES	O=C(CO[P@@](=O)([C@@H](Cc1ccccc1)NC(=O)CCCC(=O)O)O)NCCc1ccccc1
InChI	1/C23H29N2O7P/c26-20(12-7-13-23(28)29)25-22(16-19-10-5-2-6-11-19)33(30,31)32-17-21(27)24-15-14-18-8-3-1-4-9-18/h1-6,8-11,22H,7,12-17H2,(H,24,27)(H,25,26)(H,28,29)(H,30,31)/f/h24-25,28,30H
InChI_3D	1S/C23H29N2O7P/c26-20(12-7-13-23(28)29)25-22(16-19-10-5-2-6-11-19)33(30,31)32-17-21(27)24-15-14-18-8-3-1-4-9-18/h1-6,8-11,22H,7,12-17H2,(H,24,27)(H,25,26)(H,28,29)(H,30,31)/t22-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,21,7,8,9,10,18,20,16,22,17,19,11,12,13,14,23,15,24,25,26,27,28,30,29,31,32,33/E:(3,4)(5,6)(8,9)(10,11)(28,29)(30,31)/F:1,2,3,4,5,6,21,7,8,9,10,18,20,16,22,17,19,11,12,13,14,23,15,24,25,26,27,30,28,31,29,32,33/E:(3,4)(5,6)(8,9)(10,11)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s11;s12;s13;s14;s15;s18s20;s16;s17;s14s22;s13s23;d13;d14;d15;;s15;;s19;s23d29s31s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s30;s31;/rC:;.134,12.5208,0;-.8675,.4975,0;.8675,.4975,0;1.0015,12.0233,0;-.7335,12.0233,0;-.8675,1.5027,0;.8675,1.5027,0;1.0015,11.0181,0;-.7335,11.0181,0;0,2.0104,0;.134,10.5104,0;1.634,7.6444,0;-.866,5.5104,0;5.634,7.6444,0;0,3.0104,0;.134,9.5104,0;2.634,7.6444,0;-.866,6.5104,0;4.634,7.6444,0;3.634,7.6444,0;0,4.0104,0;.134,8.5104,0;0,5.0104,0;1.134,8.5104,0;1.134,6.7783,0;-1.7321,5.0104,0;6.134,8.5104,0;-.866,9.5104,0;6.134,6.7783,0;-1.866,8.5104,0;-.866,7.5104,0;-.866,8.5104,0;0,-.5,0;.134,13.0208,0;-1.3001,.2469,0;1.3001,.2469,0;1.4341,12.2739,0;-1.1662,12.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4352,10.7694,0;-1.1673,10.7694,0;-.5,3.0104,0;.5,3.0104,0;.634,9.5104,0;-.366,9.5104,0;2.634,7.1444,0;2.634,8.1444,0;-1.366,6.5104,0;-.366,6.5104,0;4.634,8.1444,0;4.634,7.1444,0;3.634,7.1444,0;3.634,8.1444,0;-.5,4.0104,0;.5,4.0104,0;.134,8.0104,0;.433,5.2604,0;1.384,8.9434,0;6.634,6.7783,0;-2.116,8.0774,0;
Duplicates	DB07881_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07881_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07881_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07881_s0.sdf