CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180900_p0 (96685)

Formula C₈H₁₅N₂O₅P

MW 250.19

InChIKey VZXMZMJSGLFKQI-IEIXWHJRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -7.17

logP -0.6971

PSA 119.91

MR 64.2686

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.13857

PM7_Total_Energy_ev -3211.5929

PM7_Electronic_Energy_ev -17920.17893

PM7_Dipole_Debye 1.23177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.49

PM7_LUMO_Energy_ev -0.585

PM7_COSMO_Area_square_ang 264.22

PM7_COSMO_Volue_cubic_ang 279.61

PM7_Electron_Affinity_ev 0.585

PM7_Ionization_Energy_ev 9.49

PM7_Energy_Gap_ev 8.905

PM7_Global_Hardness_ev 4.4525

PM7_Global_Softness_ev 0.22459292532285233

PM7_Chemical_Potential_ev -5.0375

PM7_Electronigativity_ev 5.0375

PM7_Back_Donation_Energy_ev -1.113125

PM7_Electrophilicity_ev 2.8496806569343067

OPENEYE_Name (2~{R},4~{S})-4-[(~{E})-3-phosphonoallyl]piperazine-2-carboxylic acid

SMILES C(=CP(=O)(O)O)CN1CCNC(C1)C(=O)O

Canonical_SMILES OC(=O)[C@@H]1NCCN(C1)C/C=C/P(=O)(O)O

InChI 1/C8H15N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h1,5,7,9H,2-4,6H2,(H,11,12)(H2,13,14,15)/f/h11,13-14H

InChI_3D 1S/C8H15N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h1,5,7,9H,2-4,6H2,(H,11,12)(H2,13,14,15)/b5-1+/t7-/m1/s1

AuxInfo 1/1/N:1,4,8,5,2,6,7,3,9,10,11,13,12,14,15,16/E:(11,12)(13,14,15)/F:1,4,8,5,2,6,7,3,9,10,13,11,14,15,12,16/E:(13,14)/rA:31cCCCCCCCCNNOOOOOPHHHHHHHHHHHHHHH/rB:w1;;;s4;;s3s6;s1;s4s7;s5s6s8;d3;;s3;;;s2d12s14s15;s1;s2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s13;s14;s15;/rC:.8674,-2.4976,0;.0014,-2.9976,0;2.3397,2.6472,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,1.5126,0;.8674,-.4976,0;3.3251,2.8171,0;1.0014,-3.9976,0;1.6998,3.4158,0;-.9986,-3.9976,0;.0014,-4.9976,0;.0014,-3.9976,0;1.3004,-2.7476,0;-.4316,-2.7476,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,2.0126,0;1.8727,3.8849,0;-1.2486,-4.4306,0;.4344,-5.2476,0;

Duplicates ChEBI180900_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180900_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180900_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180900_p0.sdf

Formula	C₈H₁₅N₂O₅P
MW	250.19
InChIKey	VZXMZMJSGLFKQI-IEIXWHJRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-7.17
logP	-0.6971
PSA	119.91
MR	64.2686
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.13857
PM7_Total_Energy_ev	-3211.5929
PM7_Electronic_Energy_ev	-17920.17893
PM7_Dipole_Debye	1.23177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.49
PM7_LUMO_Energy_ev	-0.585
PM7_COSMO_Area_square_ang	264.22
PM7_COSMO_Volue_cubic_ang	279.61
PM7_Electron_Affinity_ev	0.585
PM7_Ionization_Energy_ev	9.49
PM7_Energy_Gap_ev	8.905
PM7_Global_Hardness_ev	4.4525
PM7_Global_Softness_ev	0.22459292532285233
PM7_Chemical_Potential_ev	-5.0375
PM7_Electronigativity_ev	5.0375
PM7_Back_Donation_Energy_ev	-1.113125
PM7_Electrophilicity_ev	2.8496806569343067
OPENEYE_Name	(2~{R},4~{S})-4-[(~{E})-3-phosphonoallyl]piperazine-2-carboxylic acid
SMILES	C(=CP(=O)(O)O)CN1CCNC(C1)C(=O)O
Canonical_SMILES	OC(=O)[C@@H]1NCCN(C1)C/C=C/P(=O)(O)O
InChI	1/C8H15N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h1,5,7,9H,2-4,6H2,(H,11,12)(H2,13,14,15)/f/h11,13-14H
InChI_3D	1S/C8H15N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h1,5,7,9H,2-4,6H2,(H,11,12)(H2,13,14,15)/b5-1+/t7-/m1/s1
AuxInfo	1/1/N:1,4,8,5,2,6,7,3,9,10,11,13,12,14,15,16/E:(11,12)(13,14,15)/F:1,4,8,5,2,6,7,3,9,10,13,11,14,15,12,16/E:(13,14)/rA:31cCCCCCCCCNNOOOOOPHHHHHHHHHHHHHHH/rB:w1;;;s4;;s3s6;s1;s4s7;s5s6s8;d3;;s3;;;s2d12s14s15;s1;s2;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s13;s14;s15;/rC:.8674,-2.4976,0;.0014,-2.9976,0;2.3397,2.6472,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;.8674,-1.4976,0;.8674,1.5126,0;.8674,-.4976,0;3.3251,2.8171,0;1.0014,-3.9976,0;1.6998,3.4158,0;-.9986,-3.9976,0;.0014,-4.9976,0;.0014,-3.9976,0;1.3004,-2.7476,0;-.4316,-2.7476,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;2.227,.9173,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,2.0126,0;1.8727,3.8849,0;-1.2486,-4.4306,0;.4344,-5.2476,0;
Duplicates	ChEBI180900_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180900_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180900_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180900_p0.sdf