CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187429_s0_p0 (101850)

Formula C₂₁H₄₄NO₉P

MW 485.55

InChIKey IIMDTAKPHKFRFY-PWIKPTQSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 75

Rotat_Bonds 26

Unbranched_Chain 12

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 0

XLogP3 0

XLogP 0.64

logP 3.9357

PSA 167.58

MR 122.867

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -513.73126

PM7_Total_Energy_ev -6196.78759

PM7_Electronic_Energy_ev -59953.7194

PM7_Dipole_Debye 6.4289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.73

PM7_LUMO_Energy_ev -0.276

PM7_COSMO_Area_square_ang 478.15

PM7_COSMO_Volue_cubic_ang 621.19

PM7_Electron_Affinity_ev 0.276

PM7_Ionization_Energy_ev 9.73

PM7_Energy_Gap_ev 9.454

PM7_Global_Hardness_ev 4.727

PM7_Global_Softness_ev 0.2115506663845991

PM7_Chemical_Potential_ev -5.003

PM7_Electronigativity_ev 5.003

PM7_Back_Donation_Energy_ev -1.18175

PM7_Electrophilicity_ev 2.6475575417812567

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

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

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

InChI 1/C21H44NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-19(28-2)16-29-14-18(23)15-30-32(26,27)31-17-20(22)21(24)25/h18-20,23H,3-17,22H2,1-2H3,(H,24,25)(H,26,27)/f/h24,26H

InChI_3D 1S/C21H44NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-19(28-2)16-29-14-18(23)15-30-32(26,27)31-17-20(22)21(24)25/h18-20,23H,3-17,22H2,1-2H3,(H,24,25)(H,26,27)/t18-,19+,20+/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,17,18,16,15,21,20,19,1,22,26,23,25,24,27,28,29,31,30,32/E:(24,25)(26,27)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,17,18,16,15,21,20,19,1,22,26,25,23,27,24,28,29,31,30,32/rA:76cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;;;;;s1s15;s14s16;s17s18;s19;d1;;s1;s21;;s3s20;s16s17;s15;s18;d24s27s30s31;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;s20;s21;s22;s22;s25;s26;s27;/rC:;-7.4019,-18.8205,0;-3.134,-7.4282,0;-6.9019,-17.9545,0;-6.4019,-17.0885,0;-5.9019,-16.2224,0;-5.4019,-15.3564,0;-4.9019,-14.4904,0;-4.4019,-13.6244,0;-3.9019,-12.7583,0;-3.4019,-11.8923,0;-2.9019,-11.0263,0;-2.4019,-10.1603,0;-1.9019,-9.2942,0;.366,-1.366,0;-.9019,-7.5622,0;.0981,-5.8301,0;1.0981,-4.0981,0;-.5,-.866,0;-1.4019,-8.4282,0;.5981,-4.9641,0;-1.366,-.366,0;1,0,0;2.5981,-1.5,0;-.5,.866,0;-.268,-4.4641,0;2.9641,-2.866,0;-2.268,-7.9282,0;-.4019,-6.6962,0;1.2321,-1.866,0;1.5981,-3.2321,0;2.0981,-2.366,0;-6.9689,-19.0705,0;-7.8349,-18.5705,0;-7.6519,-19.2535,0;-3.384,-7.8612,0;-2.884,-6.9952,0;-3.567,-7.1782,0;-7.3349,-17.7045,0;-6.4689,-18.2045,0;-6.8349,-16.8385,0;-5.9689,-17.3385,0;-6.3349,-15.9724,0;-5.4689,-16.4724,0;-5.8349,-15.1064,0;-4.9689,-15.6064,0;-5.3349,-14.2404,0;-4.4689,-14.7404,0;-4.8349,-13.3744,0;-3.9689,-13.8744,0;-4.3349,-12.5083,0;-3.4689,-13.0083,0;-3.8349,-11.6423,0;-2.9689,-12.1423,0;-3.3349,-10.7763,0;-2.4689,-11.2763,0;-2.8349,-9.9103,0;-1.9689,-10.4103,0;-2.3349,-9.0442,0;-1.4689,-9.5442,0;.616,-.933,0;.116,-1.799,0;-1.3349,-7.3122,0;-.4689,-7.8122,0;.5311,-6.0801,0;-.3349,-5.5801,0;.6651,-3.8481,0;1.5311,-4.3481,0;-.75,-1.299,0;-.9689,-8.6782,0;1.0311,-5.2141,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;-.701,-4.7141,0;3.3971,-2.616,0;

Duplicates ChEBI187429_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187429_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187429_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187429_s0_p0.sdf

Formula	C₂₁H₄₄NO₉P
MW	485.55
InChIKey	IIMDTAKPHKFRFY-PWIKPTQSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	75
Rotat_Bonds	26
Unbranched_Chain	12
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	0
XLogP3	0
XLogP	0.64
logP	3.9357
PSA	167.58
MR	122.867
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-513.73126
PM7_Total_Energy_ev	-6196.78759
PM7_Electronic_Energy_ev	-59953.7194
PM7_Dipole_Debye	6.4289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.73
PM7_LUMO_Energy_ev	-0.276
PM7_COSMO_Area_square_ang	478.15
PM7_COSMO_Volue_cubic_ang	621.19
PM7_Electron_Affinity_ev	0.276
PM7_Ionization_Energy_ev	9.73
PM7_Energy_Gap_ev	9.454
PM7_Global_Hardness_ev	4.727
PM7_Global_Softness_ev	0.2115506663845991
PM7_Chemical_Potential_ev	-5.003
PM7_Electronigativity_ev	5.003
PM7_Back_Donation_Energy_ev	-1.18175
PM7_Electrophilicity_ev	2.6475575417812567
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(2~{S})-2-methoxytetradecoxy]propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=O)(C(COP(=O)(O)OCC(COCC(CCCCCCCCCCCC)OC)O)N)O
Canonical_SMILES	CCCCCCCCCCCC[C@@H](COC[C@H](CO[P@](=O)(OC[C@@H](C(=O)O)N)O)O)OC
InChI	1/C21H44NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-19(28-2)16-29-14-18(23)15-30-32(26,27)31-17-20(22)21(24)25/h18-20,23H,3-17,22H2,1-2H3,(H,24,25)(H,26,27)/f/h24,26H
InChI_3D	1S/C21H44NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-19(28-2)16-29-14-18(23)15-30-32(26,27)31-17-20(22)21(24)25/h18-20,23H,3-17,22H2,1-2H3,(H,24,25)(H,26,27)/t18-,19+,20+/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,17,18,16,15,21,20,19,1,22,26,23,25,24,27,28,29,31,30,32/E:(24,25)(26,27)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,17,18,16,15,21,20,19,1,22,26,25,23,27,24,28,29,31,30,32/rA:76cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;;;;;s1s15;s14s16;s17s18;s19;d1;;s1;s21;;s3s20;s16s17;s15;s18;d24s27s30s31;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;s20;s21;s22;s22;s25;s26;s27;/rC:;-7.4019,-18.8205,0;-3.134,-7.4282,0;-6.9019,-17.9545,0;-6.4019,-17.0885,0;-5.9019,-16.2224,0;-5.4019,-15.3564,0;-4.9019,-14.4904,0;-4.4019,-13.6244,0;-3.9019,-12.7583,0;-3.4019,-11.8923,0;-2.9019,-11.0263,0;-2.4019,-10.1603,0;-1.9019,-9.2942,0;.366,-1.366,0;-.9019,-7.5622,0;.0981,-5.8301,0;1.0981,-4.0981,0;-.5,-.866,0;-1.4019,-8.4282,0;.5981,-4.9641,0;-1.366,-.366,0;1,0,0;2.5981,-1.5,0;-.5,.866,0;-.268,-4.4641,0;2.9641,-2.866,0;-2.268,-7.9282,0;-.4019,-6.6962,0;1.2321,-1.866,0;1.5981,-3.2321,0;2.0981,-2.366,0;-6.9689,-19.0705,0;-7.8349,-18.5705,0;-7.6519,-19.2535,0;-3.384,-7.8612,0;-2.884,-6.9952,0;-3.567,-7.1782,0;-7.3349,-17.7045,0;-6.4689,-18.2045,0;-6.8349,-16.8385,0;-5.9689,-17.3385,0;-6.3349,-15.9724,0;-5.4689,-16.4724,0;-5.8349,-15.1064,0;-4.9689,-15.6064,0;-5.3349,-14.2404,0;-4.4689,-14.7404,0;-4.8349,-13.3744,0;-3.9689,-13.8744,0;-4.3349,-12.5083,0;-3.4689,-13.0083,0;-3.8349,-11.6423,0;-2.9689,-12.1423,0;-3.3349,-10.7763,0;-2.4689,-11.2763,0;-2.8349,-9.9103,0;-1.9689,-10.4103,0;-2.3349,-9.0442,0;-1.4689,-9.5442,0;.616,-.933,0;.116,-1.799,0;-1.3349,-7.3122,0;-.4689,-7.8122,0;.5311,-6.0801,0;-.3349,-5.5801,0;.6651,-3.8481,0;1.5311,-4.3481,0;-.75,-1.299,0;-.9689,-8.6782,0;1.0311,-5.2141,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;-.701,-4.7141,0;3.3971,-2.616,0;
Duplicates	ChEBI187429_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187429_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187429_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187429_s0_p0.sdf