CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02927_p0 (3202)

Formula C₁₀H₂₁N₂O₇P

MW 312.26

InChIKey UJJZZEABROBUCE-DWAIERERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.15

logP 1.6474

PSA 168.99

MR 70.126

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -406.79993

PM7_Total_Energy_ev -4131.84419

PM7_Electronic_Energy_ev -26180.25653

PM7_Dipole_Debye 3.0494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.867

PM7_LUMO_Energy_ev -1.097

PM7_COSMO_Area_square_ang 334.08

PM7_COSMO_Volue_cubic_ang 359.42

PM7_Electron_Affinity_ev 1.097

PM7_Ionization_Energy_ev 9.867

PM7_Energy_Gap_ev 8.77

PM7_Global_Hardness_ev 4.385

PM7_Global_Softness_ev 0.22805017103762829

PM7_Chemical_Potential_ev -5.482

PM7_Electronigativity_ev 5.482

PM7_Back_Donation_Energy_ev -1.09625

PM7_Electrophilicity_ev 3.4267188141391105

OPENEYE_Name (7~{R},8~{S})-8-amino-7-(phosphonooxycarbonylamino)nonanoic acid

SMILES C(=O)(CCCCCC(C(C)N)NC(=O)OP(=O)(O)O)O

Canonical_SMILES OC(=O)CCCCC[C@H]([C@@H](N)C)NC(=O)OP(=O)(O)O

InChI 1/C10H21N2O7P/c1-7(11)8(5-3-2-4-6-9(13)14)12-10(15)19-20(16,17)18/h7-8H,2-6,11H2,1H3,(H,12,15)(H,13,14)(H2,16,17,18)/f/h12-13,16-17H

InChI_3D 1S/C10H21N2O7P/c1-7(11)8(5-3-2-4-6-9(13)14)12-10(15)19-20(16,17)18/h7-8H,2-6,11H2,1H3,(H,12,15)(H,13,14)(H2,16,17,18)/t7-,8+/m0/s1

AuxInfo 1/1/N:3,6,7,5,8,4,9,10,1,2,11,12,13,16,14,15,17,18,19,20/E:(13,14)(16,17,18)/F:3,6,7,5,8,4,9,10,1,2,11,12,16,13,14,17,18,15,19,20/E:(16,17)/rA:41cCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s3;s8s9;s9;s2s10;d1;d2;;s1;;;s2;d15s17s18s19;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s16;s17;s18;/rC:;-2.134,-6.6962,0;-4,-6.9282,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3.5,-6.0622,0;-3,-5.1962,0;-4.366,-5.5622,0;-2.134,-5.6962,0;1,0,0;-3,-7.1962,0;-1.2679,-9.1962,0;-.5,.866,0;-2.2679,-8.1962,0;-.2679,-8.1962,0;-1.2679,-7.1962,0;-1.2679,-8.1962,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.25,-7.3612,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-4.366,-5.0622,0;-4.799,-5.8122,0;-1.701,-5.4462,0;-.25,1.299,0;-2.5179,-8.6292,0;-.0179,-7.7631,0;

Duplicates DB02927_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02927_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02927_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02927_p0.sdf

Formula	C₁₀H₂₁N₂O₇P
MW	312.26
InChIKey	UJJZZEABROBUCE-DWAIERERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.15
logP	1.6474
PSA	168.99
MR	70.126
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-406.79993
PM7_Total_Energy_ev	-4131.84419
PM7_Electronic_Energy_ev	-26180.25653
PM7_Dipole_Debye	3.0494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.867
PM7_LUMO_Energy_ev	-1.097
PM7_COSMO_Area_square_ang	334.08
PM7_COSMO_Volue_cubic_ang	359.42
PM7_Electron_Affinity_ev	1.097
PM7_Ionization_Energy_ev	9.867
PM7_Energy_Gap_ev	8.77
PM7_Global_Hardness_ev	4.385
PM7_Global_Softness_ev	0.22805017103762829
PM7_Chemical_Potential_ev	-5.482
PM7_Electronigativity_ev	5.482
PM7_Back_Donation_Energy_ev	-1.09625
PM7_Electrophilicity_ev	3.4267188141391105
OPENEYE_Name	(7~{R},8~{S})-8-amino-7-(phosphonooxycarbonylamino)nonanoic acid
SMILES	C(=O)(CCCCCC(C(C)N)NC(=O)OP(=O)(O)O)O
Canonical_SMILES	OC(=O)CCCCC[C@H]([C@@H](N)C)NC(=O)OP(=O)(O)O
InChI	1/C10H21N2O7P/c1-7(11)8(5-3-2-4-6-9(13)14)12-10(15)19-20(16,17)18/h7-8H,2-6,11H2,1H3,(H,12,15)(H,13,14)(H2,16,17,18)/f/h12-13,16-17H
InChI_3D	1S/C10H21N2O7P/c1-7(11)8(5-3-2-4-6-9(13)14)12-10(15)19-20(16,17)18/h7-8H,2-6,11H2,1H3,(H,12,15)(H,13,14)(H2,16,17,18)/t7-,8+/m0/s1
AuxInfo	1/1/N:3,6,7,5,8,4,9,10,1,2,11,12,13,16,14,15,17,18,19,20/E:(13,14)(16,17,18)/F:3,6,7,5,8,4,9,10,1,2,11,12,16,13,14,17,18,15,19,20/E:(16,17)/rA:41cCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s3;s8s9;s9;s2s10;d1;d2;;s1;;;s2;d15s17s18s19;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s16;s17;s18;/rC:;-2.134,-6.6962,0;-4,-6.9282,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3.5,-6.0622,0;-3,-5.1962,0;-4.366,-5.5622,0;-2.134,-5.6962,0;1,0,0;-3,-7.1962,0;-1.2679,-9.1962,0;-.5,.866,0;-2.2679,-8.1962,0;-.2679,-8.1962,0;-1.2679,-7.1962,0;-1.2679,-8.1962,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.25,-7.3612,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.067,-6.3122,0;-3.433,-4.9462,0;-4.366,-5.0622,0;-4.799,-5.8122,0;-1.701,-5.4462,0;-.25,1.299,0;-2.5179,-8.6292,0;-.0179,-7.7631,0;
Duplicates	DB02927_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02927_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02927_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02927_p0.sdf