CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100835_p0 (880)

Formula C₁₄H₂₅NO₈P₂

MW 397.3

InChIKey VKCKEACFQGUUMQ-UCSXNXESNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 1.0873

PSA 167.38

MR 92.812

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -419.98217

PM7_Total_Energy_ev -4960.55855

PM7_Electronic_Energy_ev -38894.41421

PM7_Dipole_Debye 3.62595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.788

PM7_LUMO_Energy_ev -0.092

PM7_COSMO_Area_square_ang 350.97

PM7_COSMO_Volue_cubic_ang 453.04

PM7_Electron_Affinity_ev 0.092

PM7_Ionization_Energy_ev 8.788

PM7_Energy_Gap_ev 8.696

PM7_Global_Hardness_ev 4.348

PM7_Global_Softness_ev 0.22999080036798528

PM7_Chemical_Potential_ev -4.44

PM7_Electronigativity_ev 4.44

PM7_Back_Donation_Energy_ev -1.087

PM7_Electrophilicity_ev 2.2669733210671574

OPENEYE_Name [1-hydroxy-3-[methyl-[3-(3-methylphenoxy)propyl]amino]-1-phosphono-propyl]phosphonic acid

SMILES c1cc(cc(c1)OCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O)C

Canonical_SMILES CN(CCC(P(=O)(O)O)(P(=O)(O)O)O)CCCOc1cccc(c1)C

InChI 1/C14H25NO8P2/c1-12-5-3-6-13(11-12)23-10-4-8-15(2)9-7-14(16,24(17,18)19)25(20,21)22/h3,5-6,11,16H,4,7-10H2,1-2H3,(H2,17,18,19)(H2,20,21,22)/f/h17-18,20-21H

InChI_3D 1S/C14H25NO8P2/c1-12-5-3-6-13(11-12)23-10-4-8-15(2)9-7-14(16,24(17,18)19)25(20,21)22/h3,5-6,11,16H,4,7-10H2,1-2H3,(H2,17,18,19)(H2,20,21,22)

AuxInfo 1/1/N:7,8,1,9,2,3,10,11,12,13,4,5,6,14,15,18,16,19,20,17,21,22,23,24,25/E:(17,18,19,20,21,22)(24,25)/gE:(1,2)/F:7,8,1,9,2,3,10,11,12,13,4,5,6,14,15,18,19,20,16,21,22,17,23,24,25/E:(17,18,20,21)(19,22)(24,25)/rA:50cCCCCCCCCCCCCCCNOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;s9;s10;s9;s10;s8s11s12;;;s14;;;;;s6s13;s14d16s19s20;s14d17s21s22;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s20;s21;s22;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;-3.4641,6.0104,0;-1.7321,4.0104,0;-5.1962,4.0104,0;-2.5981,4.5104,0;-4.3301,4.5104,0;-.866,3.5104,0;-6.0622,3.5104,0;-3.4641,5.0104,0;-7.4282,3.8764,0;-7.4282,3.8764,0;-5.5622,2.6444,0;-5.6962,4.8764,0;-7.0622,5.2425,0;-6.4282,2.1444,0;-7.7942,2.5104,0;0,3.0104,0;-6.5622,4.3764,0;-6.9282,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-3.9641,6.0104,0;-2.9641,6.0104,0;-3.4641,6.5104,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-4.9462,3.5774,0;-5.4462,4.4434,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-4.5801,4.9434,0;-4.0801,4.0774,0;-.616,3.9434,0;-1.116,3.0774,0;-5.0622,2.6444,0;-5.6962,5.3764,0;-7.5622,5.2425,0;-6.6782,1.7114,0;-8.2272,2.7604,0;

Duplicates CHEMBL100835_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100835_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100835_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100835_p0.sdf

Formula	C₁₄H₂₅NO₈P₂
MW	397.3
InChIKey	VKCKEACFQGUUMQ-UCSXNXESNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	1.0873
PSA	167.38
MR	92.812
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-419.98217
PM7_Total_Energy_ev	-4960.55855
PM7_Electronic_Energy_ev	-38894.41421
PM7_Dipole_Debye	3.62595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.788
PM7_LUMO_Energy_ev	-0.092
PM7_COSMO_Area_square_ang	350.97
PM7_COSMO_Volue_cubic_ang	453.04
PM7_Electron_Affinity_ev	0.092
PM7_Ionization_Energy_ev	8.788
PM7_Energy_Gap_ev	8.696
PM7_Global_Hardness_ev	4.348
PM7_Global_Softness_ev	0.22999080036798528
PM7_Chemical_Potential_ev	-4.44
PM7_Electronigativity_ev	4.44
PM7_Back_Donation_Energy_ev	-1.087
PM7_Electrophilicity_ev	2.2669733210671574
OPENEYE_Name	[1-hydroxy-3-[methyl-[3-(3-methylphenoxy)propyl]amino]-1-phosphono-propyl]phosphonic acid
SMILES	c1cc(cc(c1)OCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O)C
Canonical_SMILES	CN(CCC(P(=O)(O)O)(P(=O)(O)O)O)CCCOc1cccc(c1)C
InChI	1/C14H25NO8P2/c1-12-5-3-6-13(11-12)23-10-4-8-15(2)9-7-14(16,24(17,18)19)25(20,21)22/h3,5-6,11,16H,4,7-10H2,1-2H3,(H2,17,18,19)(H2,20,21,22)/f/h17-18,20-21H
InChI_3D	1S/C14H25NO8P2/c1-12-5-3-6-13(11-12)23-10-4-8-15(2)9-7-14(16,24(17,18)19)25(20,21)22/h3,5-6,11,16H,4,7-10H2,1-2H3,(H2,17,18,19)(H2,20,21,22)
AuxInfo	1/1/N:7,8,1,9,2,3,10,11,12,13,4,5,6,14,15,18,16,19,20,17,21,22,23,24,25/E:(17,18,19,20,21,22)(24,25)/gE:(1,2)/F:7,8,1,9,2,3,10,11,12,13,4,5,6,14,15,18,19,20,16,21,22,17,23,24,25/E:(17,18,20,21)(19,22)(24,25)/rA:50cCCCCCCCCCCCCCCNOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;s9;s10;s9;s10;s8s11s12;;;s14;;;;;s6s13;s14d16s19s20;s14d17s21s22;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s20;s21;s22;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;-3.4641,6.0104,0;-1.7321,4.0104,0;-5.1962,4.0104,0;-2.5981,4.5104,0;-4.3301,4.5104,0;-.866,3.5104,0;-6.0622,3.5104,0;-3.4641,5.0104,0;-7.4282,3.8764,0;-7.4282,3.8764,0;-5.5622,2.6444,0;-5.6962,4.8764,0;-7.0622,5.2425,0;-6.4282,2.1444,0;-7.7942,2.5104,0;0,3.0104,0;-6.5622,4.3764,0;-6.9282,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;-3.9641,6.0104,0;-2.9641,6.0104,0;-3.4641,6.5104,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-4.9462,3.5774,0;-5.4462,4.4434,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-4.5801,4.9434,0;-4.0801,4.0774,0;-.616,3.9434,0;-1.116,3.0774,0;-5.0622,2.6444,0;-5.6962,5.3764,0;-7.5622,5.2425,0;-6.6782,1.7114,0;-8.2272,2.7604,0;
Duplicates	CHEMBL100835_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100835_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100835_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100835_p0.sdf