CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187369_s0_p0 (101799)

Formula C₃₁H₆₄NO₉P

MW 625.82

InChIKey KPHVBANFYWEWRP-XWQTZBKQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 106

Number_Heavy_Atoms 42

Number_Rings 0

Number_Bonds 105

Rotat_Bonds 36

Unbranched_Chain 22

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 5.58

logP 7.8367

PSA 167.58

MR 170.937

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -552.71359

PM7_Total_Energy_ev -7696.25969

PM7_Electronic_Energy_ev -76961.93111

PM7_Dipole_Debye 2.55367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.82

PM7_LUMO_Energy_ev -0.757

PM7_COSMO_Area_square_ang 703.62

PM7_COSMO_Volue_cubic_ang 845.56

PM7_Electron_Affinity_ev 0.757

PM7_Ionization_Energy_ev 9.82

PM7_Energy_Gap_ev 9.063

PM7_Global_Hardness_ev 4.5315

PM7_Global_Softness_ev 0.22067747986317995

PM7_Chemical_Potential_ev -5.2885

PM7_Electronigativity_ev 5.2885

PM7_Back_Donation_Energy_ev -1.132875

PM7_Electrophilicity_ev 3.0859795045790577

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(2~{S})-2-methoxytetracosoxy]propoxy]phosphoryl]oxy-propanoic acid

SMILES C(=O)(C(COP(=O)(O)OCC(COCC(CCCCCCCCCCCCCCCCCCCCCC)OC)O)N)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCC[C@@H](COC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O)OC

InChI 1/C31H64NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(38-2)26-39-24-28(33)25-40-42(36,37)41-27-30(32)31(34)35/h28-30,33H,3-27,32H2,1-2H3,(H,34,35)(H,36,37)/f/h34,36H

InChI_3D 1S/C31H64NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(38-2)26-39-24-28(33)25-40-42(36,37)41-27-30(32)31(34)35/h28-30,33H,3-27,32H2,1-2H3,(H,34,35)(H,36,37)/t28-,29+,30+/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,27,28,26,25,31,30,29,1,32,36,33,35,34,37,38,39,41,40,42/E:(34,35)(36,37)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,27,28,26,25,31,30,29,1,32,36,35,33,37,34,38,39,41,40,42/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;;;;;s1s25;s24s26;s27s28;s29;d1;;s1;s31;;s3s30;s26s27;s25;s28;d34s37s40s41;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s32;s35;s36;s37;/rC:;-27.1147,11.0359,0;-7.0622,1.768,0;-26.2487,10.5359,0;-25.3827,10.0359,0;-24.5167,9.5359,0;-23.6506,9.0359,0;-22.7846,8.5359,0;-21.9186,8.0359,0;-21.0526,7.5359,0;-20.1865,7.0359,0;-19.3205,6.5359,0;-18.4545,6.0359,0;-17.5885,5.5359,0;-16.7224,5.0359,0;-15.8564,4.5359,0;-14.9904,4.0359,0;-14.1244,3.5359,0;-13.2583,3.0359,0;-12.3923,2.5359,0;-11.5263,2.0359,0;-10.6603,1.5359,0;-9.7942,1.0359,0;-8.9282,.5359,0;-1,-1.7321,0;-7.1962,-.4641,0;-5.4641,-1.4641,0;-3.7321,-2.4641,0;-.5,-.866,0;-8.0622,.0359,0;-4.5981,-1.9641,0;.366,-1.366,0;1,0,0;-1.134,-3.9641,0;-.5,.866,0;-4.0981,-1.0981,0;-2.5,-4.3301,0;-7.5622,.9019,0;-6.3301,-.9641,0;-1.5,-2.5981,0;-2.866,-2.9641,0;-2,-3.4641,0;-27.3647,10.6029,0;-26.8647,11.4689,0;-27.5478,11.2859,0;-7.4952,2.018,0;-6.6292,1.518,0;-6.8122,2.201,0;-26.4987,10.1029,0;-25.9987,10.9689,0;-25.6327,9.6029,0;-25.1327,10.4689,0;-24.7667,9.1029,0;-24.2667,9.9689,0;-23.9006,8.6029,0;-23.4006,9.4689,0;-23.0346,8.1029,0;-22.5346,8.9689,0;-21.6686,8.4689,0;-22.1686,7.6029,0;-20.8026,7.9689,0;-21.3026,7.1029,0;-19.9365,7.4689,0;-20.4365,6.6029,0;-19.0705,6.9689,0;-19.5705,6.1029,0;-18.2045,6.4689,0;-18.7045,5.6029,0;-17.3385,5.9689,0;-17.8385,5.1029,0;-16.4724,5.4689,0;-16.9724,4.6029,0;-15.6064,4.9689,0;-16.1064,4.1029,0;-14.7404,4.4689,0;-15.2404,3.6029,0;-13.8744,3.9689,0;-14.3744,3.1029,0;-13.0083,3.4689,0;-13.5083,2.6029,0;-12.1423,2.9689,0;-12.6423,2.1029,0;-11.2763,2.4689,0;-11.7763,1.6029,0;-10.4103,1.9689,0;-10.9103,1.1029,0;-9.5442,1.4689,0;-10.0442,.6029,0;-8.6782,.9689,0;-9.1782,.1029,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.9462,-.0311,0;-7.4462,-.8971,0;-5.7141,-1.8971,0;-5.2141,-1.0311,0;-3.4821,-2.0311,0;-3.9821,-2.8971,0;-.933,-.616,0;-8.3122,-.3971,0;-4.8481,-2.3971,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;-4.3481,-.6651,0;-2.25,-4.7631,0;

Duplicates ChEBI187369_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187369_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187369_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187369_s0_p0.sdf

Formula	C₃₁H₆₄NO₉P
MW	625.82
InChIKey	KPHVBANFYWEWRP-XWQTZBKQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	106
Number_Heavy_Atoms	42
Number_Rings	0
Number_Bonds	105
Rotat_Bonds	36
Unbranched_Chain	22
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	5.58
logP	7.8367
PSA	167.58
MR	170.937
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-552.71359
PM7_Total_Energy_ev	-7696.25969
PM7_Electronic_Energy_ev	-76961.93111
PM7_Dipole_Debye	2.55367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.82
PM7_LUMO_Energy_ev	-0.757
PM7_COSMO_Area_square_ang	703.62
PM7_COSMO_Volue_cubic_ang	845.56
PM7_Electron_Affinity_ev	0.757
PM7_Ionization_Energy_ev	9.82
PM7_Energy_Gap_ev	9.063
PM7_Global_Hardness_ev	4.5315
PM7_Global_Softness_ev	0.22067747986317995
PM7_Chemical_Potential_ev	-5.2885
PM7_Electronigativity_ev	5.2885
PM7_Back_Donation_Energy_ev	-1.132875
PM7_Electrophilicity_ev	3.0859795045790577
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(2~{S})-2-methoxytetracosoxy]propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=O)(C(COP(=O)(O)OCC(COCC(CCCCCCCCCCCCCCCCCCCCCC)OC)O)N)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCC[C@@H](COC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O)OC
InChI	1/C31H64NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(38-2)26-39-24-28(33)25-40-42(36,37)41-27-30(32)31(34)35/h28-30,33H,3-27,32H2,1-2H3,(H,34,35)(H,36,37)/f/h34,36H
InChI_3D	1S/C31H64NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(38-2)26-39-24-28(33)25-40-42(36,37)41-27-30(32)31(34)35/h28-30,33H,3-27,32H2,1-2H3,(H,34,35)(H,36,37)/t28-,29+,30+/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,27,28,26,25,31,30,29,1,32,36,33,35,34,37,38,39,41,40,42/E:(34,35)(36,37)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,27,28,26,25,31,30,29,1,32,36,35,33,37,34,38,39,41,40,42/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;;;;;s1s25;s24s26;s27s28;s29;d1;;s1;s31;;s3s30;s26s27;s25;s28;d34s37s40s41;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s32;s35;s36;s37;/rC:;-27.1147,11.0359,0;-7.0622,1.768,0;-26.2487,10.5359,0;-25.3827,10.0359,0;-24.5167,9.5359,0;-23.6506,9.0359,0;-22.7846,8.5359,0;-21.9186,8.0359,0;-21.0526,7.5359,0;-20.1865,7.0359,0;-19.3205,6.5359,0;-18.4545,6.0359,0;-17.5885,5.5359,0;-16.7224,5.0359,0;-15.8564,4.5359,0;-14.9904,4.0359,0;-14.1244,3.5359,0;-13.2583,3.0359,0;-12.3923,2.5359,0;-11.5263,2.0359,0;-10.6603,1.5359,0;-9.7942,1.0359,0;-8.9282,.5359,0;-1,-1.7321,0;-7.1962,-.4641,0;-5.4641,-1.4641,0;-3.7321,-2.4641,0;-.5,-.866,0;-8.0622,.0359,0;-4.5981,-1.9641,0;.366,-1.366,0;1,0,0;-1.134,-3.9641,0;-.5,.866,0;-4.0981,-1.0981,0;-2.5,-4.3301,0;-7.5622,.9019,0;-6.3301,-.9641,0;-1.5,-2.5981,0;-2.866,-2.9641,0;-2,-3.4641,0;-27.3647,10.6029,0;-26.8647,11.4689,0;-27.5478,11.2859,0;-7.4952,2.018,0;-6.6292,1.518,0;-6.8122,2.201,0;-26.4987,10.1029,0;-25.9987,10.9689,0;-25.6327,9.6029,0;-25.1327,10.4689,0;-24.7667,9.1029,0;-24.2667,9.9689,0;-23.9006,8.6029,0;-23.4006,9.4689,0;-23.0346,8.1029,0;-22.5346,8.9689,0;-21.6686,8.4689,0;-22.1686,7.6029,0;-20.8026,7.9689,0;-21.3026,7.1029,0;-19.9365,7.4689,0;-20.4365,6.6029,0;-19.0705,6.9689,0;-19.5705,6.1029,0;-18.2045,6.4689,0;-18.7045,5.6029,0;-17.3385,5.9689,0;-17.8385,5.1029,0;-16.4724,5.4689,0;-16.9724,4.6029,0;-15.6064,4.9689,0;-16.1064,4.1029,0;-14.7404,4.4689,0;-15.2404,3.6029,0;-13.8744,3.9689,0;-14.3744,3.1029,0;-13.0083,3.4689,0;-13.5083,2.6029,0;-12.1423,2.9689,0;-12.6423,2.1029,0;-11.2763,2.4689,0;-11.7763,1.6029,0;-10.4103,1.9689,0;-10.9103,1.1029,0;-9.5442,1.4689,0;-10.0442,.6029,0;-8.6782,.9689,0;-9.1782,.1029,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.9462,-.0311,0;-7.4462,-.8971,0;-5.7141,-1.8971,0;-5.2141,-1.0311,0;-3.4821,-2.0311,0;-3.9821,-2.8971,0;-.933,-.616,0;-8.3122,-.3971,0;-4.8481,-2.3971,0;.799,-1.116,0;.366,-1.866,0;-.25,1.299,0;-4.3481,-.6651,0;-2.25,-4.7631,0;
Duplicates	ChEBI187369_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187369_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187369_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187369_s0_p0.sdf