CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100441_p0 (460)

Formula C₁₄H₂₅NO₇P₂

MW 381.3

InChIKey WEAFQLQAMWWHPC-UCSXNXESNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 1.251

PSA 158.15

MR 91.286

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -383.49126

PM7_Total_Energy_ev -4665.52067

PM7_Electronic_Energy_ev -35863.57425

PM7_Dipole_Debye 3.1298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.695

PM7_LUMO_Energy_ev -0.139

PM7_COSMO_Area_square_ang 342.91

PM7_COSMO_Volue_cubic_ang 438.84

PM7_Electron_Affinity_ev 0.139

PM7_Ionization_Energy_ev 8.695

PM7_Energy_Gap_ev 8.556

PM7_Global_Hardness_ev 4.278

PM7_Global_Softness_ev 0.2337540906965872

PM7_Chemical_Potential_ev -4.417

PM7_Electronigativity_ev 4.417

PM7_Back_Donation_Energy_ev -1.0695

PM7_Electrophilicity_ev 2.2802581813931746

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

SMILES c1cc(cc(c1)CCCN(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)CCCc1cccc(c1)C

InChI 1/C14H25NO7P2/c1-12-5-3-6-13(11-12)7-4-9-15(2)10-8-14(16,23(17,18)19)24(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/C14H25NO7P2/c1-12-5-3-6-13(11-12)7-4-9-15(2)10-8-14(16,23(17,18)19)24(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:7,8,1,10,2,3,9,11,12,13,4,5,6,14,15,18,16,19,20,17,21,22,23,24/E:(17,18,19,20,21,22)(23,24)/gE:(1,2)/F:7,8,1,10,2,3,9,11,12,13,4,5,6,14,15,18,19,20,16,21,22,17,23,24/E:(17,18,20,21)(19,22)(23,24)/rA:49cCCCCCCCCCCCCCCNOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s6;s9;;s10;s11;s11;s8s12s13;;;s14;;;;;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;.866,6.5104,0;0,3.0104,0;0,4.0104,0;-1.7321,7.0104,0;0,5.0104,0;-.866,6.5104,0;-2.5981,7.5104,0;0,6.0104,0;-2.9641,8.8764,0;-2.9641,8.8764,0;-3.0981,6.6444,0;-1.2321,7.8764,0;-1.5981,9.2424,0;-3.9641,7.1444,0;-4.3301,8.5104,0;-2.0981,8.3764,0;-3.4641,8.0104,0;-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;.616,6.9434,0;1.116,6.0774,0;1.299,6.7604,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-1.9821,6.5774,0;-1.4821,7.4434,0;-.5,5.0104,0;.5,5.0104,0;-.616,6.9434,0;-1.116,6.0774,0;-2.8481,6.2114,0;-.799,8.1264,0;-1.8481,9.6755,0;-4.4641,7.1444,0;-4.3301,9.0104,0;

Duplicates CHEMBL100441_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100441_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100441_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100441_p0.sdf

Formula	C₁₄H₂₅NO₇P₂
MW	381.3
InChIKey	WEAFQLQAMWWHPC-UCSXNXESNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	1.251
PSA	158.15
MR	91.286
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-383.49126
PM7_Total_Energy_ev	-4665.52067
PM7_Electronic_Energy_ev	-35863.57425
PM7_Dipole_Debye	3.1298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.695
PM7_LUMO_Energy_ev	-0.139
PM7_COSMO_Area_square_ang	342.91
PM7_COSMO_Volue_cubic_ang	438.84
PM7_Electron_Affinity_ev	0.139
PM7_Ionization_Energy_ev	8.695
PM7_Energy_Gap_ev	8.556
PM7_Global_Hardness_ev	4.278
PM7_Global_Softness_ev	0.2337540906965872
PM7_Chemical_Potential_ev	-4.417
PM7_Electronigativity_ev	4.417
PM7_Back_Donation_Energy_ev	-1.0695
PM7_Electrophilicity_ev	2.2802581813931746
OPENEYE_Name	[1-hydroxy-3-[methyl-[3-(m-tolyl)propyl]amino]-1-phosphono-propyl]phosphonic acid
SMILES	c1cc(cc(c1)CCCN(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)CCCc1cccc(c1)C
InChI	1/C14H25NO7P2/c1-12-5-3-6-13(11-12)7-4-9-15(2)10-8-14(16,23(17,18)19)24(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/C14H25NO7P2/c1-12-5-3-6-13(11-12)7-4-9-15(2)10-8-14(16,23(17,18)19)24(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:7,8,1,10,2,3,9,11,12,13,4,5,6,14,15,18,16,19,20,17,21,22,23,24/E:(17,18,19,20,21,22)(23,24)/gE:(1,2)/F:7,8,1,10,2,3,9,11,12,13,4,5,6,14,15,18,19,20,16,21,22,17,23,24/E:(17,18,20,21)(19,22)(23,24)/rA:49cCCCCCCCCCCCCCCNOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s6;s9;;s10;s11;s11;s8s12s13;;;s14;;;;;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;.866,6.5104,0;0,3.0104,0;0,4.0104,0;-1.7321,7.0104,0;0,5.0104,0;-.866,6.5104,0;-2.5981,7.5104,0;0,6.0104,0;-2.9641,8.8764,0;-2.9641,8.8764,0;-3.0981,6.6444,0;-1.2321,7.8764,0;-1.5981,9.2424,0;-3.9641,7.1444,0;-4.3301,8.5104,0;-2.0981,8.3764,0;-3.4641,8.0104,0;-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;.616,6.9434,0;1.116,6.0774,0;1.299,6.7604,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-1.9821,6.5774,0;-1.4821,7.4434,0;-.5,5.0104,0;.5,5.0104,0;-.616,6.9434,0;-1.116,6.0774,0;-2.8481,6.2114,0;-.799,8.1264,0;-1.8481,9.6755,0;-4.4641,7.1444,0;-4.3301,9.0104,0;
Duplicates	CHEMBL100441_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100441_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100441_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100441_p0.sdf