CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179503 (95480)

Formula C₃₄H₇₀NO₆P

MW 619.9

InChIKey ILHPMPAVRAZOJB-WIHPUOKRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 42

Number_Rings 0

Number_Bonds 111

Rotat_Bonds 37

Unbranched_Chain 15

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 11.71

logP 10.2949

PSA 125.9

MR 181.788

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -493.46742

PM7_Total_Energy_ev -7262.22662

PM7_Electronic_Energy_ev -79589.92629

PM7_Dipole_Debye 3.49406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.673

PM7_LUMO_Energy_ev -0.304

PM7_COSMO_Area_square_ang 677.77

PM7_COSMO_Volue_cubic_ang 899.06

PM7_Electron_Affinity_ev 0.304

PM7_Ionization_Energy_ev 9.673

PM7_Energy_Gap_ev 9.369

PM7_Global_Hardness_ev 4.6845

PM7_Global_Softness_ev 0.21346995410395986

PM7_Chemical_Potential_ev -4.9885

PM7_Electronigativity_ev 4.9885

PM7_Back_Donation_Energy_ev -1.171125

PM7_Electrophilicity_ev 2.6561140196392357

OPENEYE_Name [(2~{S},3~{R})-2-(hexadecanoylamino)-3-hydroxy-octadecyl] dihydrogen phosphate

SMILES C(=O)(CCCCCCCCCCCCCCC)NC(COP(=O)(O)O)C(CCCCCCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](CCCCCCCCCCCCCCC)O)COP(=O)(O)O

InChI 1/C34H70NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-41-42(38,39)40)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36H,3-31H2,1-2H3,(H,35,37)(H2,38,39,40)/f/h35,38-39H

InChI_3D 1S/C34H70NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-41-42(38,39)40)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36H,3-31H2,1-2H3,(H,35,37)(H2,38,39,40)/t32-,33+/m0/s1

AuxInfo 1/1/N:3,2,6,5,9,8,12,11,15,14,18,17,21,20,24,23,25,22,26,19,27,16,28,13,29,10,30,7,31,4,32,33,34,1,35,38,36,37,39,40,41,42/E:(38,39,40)/F:3,2,6,5,9,8,12,11,15,14,18,17,21,20,24,23,25,22,26,19,27,16,28,13,29,10,30,7,31,4,32,33,34,1,35,38,36,39,40,37,41,42/E:(38,39)/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s22;s21;s24;s25;s26;s27;s28;s29;s30;;s32;s31s33;s1s33;d1;;s34;;;s32;d37s39s40s41;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;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s38;s39;s40;/rC:;-7.5,-12.9904,0;-13.8564,9.732,0;-.5,-.866,0;-7,-12.1244,0;-12.9904,9.232,0;-1,-1.7321,0;-6.5,-11.2583,0;-12.1244,8.732,0;-1.5,-2.5981,0;-6,-10.3923,0;-11.2583,8.232,0;-2,-3.4641,0;-5.5,-9.5263,0;-10.3923,7.732,0;-2.5,-4.3301,0;-5,-8.6603,0;-9.5263,7.232,0;-3,-5.1962,0;-4.5,-7.7942,0;-8.6603,6.732,0;-3.5,-6.0622,0;-4,-6.9282,0;-7.7942,6.232,0;-6.9282,5.732,0;-6.0622,5.2321,0;-5.1962,4.7321,0;-4.3301,4.2321,0;-3.4641,3.7321,0;-2.5981,3.2321,0;-1.7321,2.7321,0;.866,1.2321,0;0,1.7321,0;-.866,2.2321,0;-.5,.866,0;1,0,0;3.4641,-.268,0;-.366,3.0981,0;2.0981,-.634,0;3.0981,1.0981,0;1.7321,.7321,0;2.5981,.2321,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-13.6064,10.1651,0;-14.1064,9.299,0;-14.2894,9.982,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-13.2404,8.799,0;-12.7404,9.6651,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-12.3744,8.299,0;-11.8744,9.1651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-11.0083,8.6651,0;-11.5083,7.799,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-10.1423,8.1651,0;-10.6423,7.299,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-9.2763,7.6651,0;-9.7763,6.799,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-8.4103,7.1651,0;-8.9103,6.299,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-7.5442,6.6651,0;-8.0442,5.799,0;-6.6782,6.1651,0;-7.1782,5.299,0;-5.8122,5.6651,0;-6.3122,4.799,0;-4.9462,5.1651,0;-5.4462,4.299,0;-4.0801,4.6651,0;-4.5801,3.799,0;-3.2141,4.1651,0;-3.7141,3.299,0;-2.3481,3.6651,0;-2.8481,2.799,0;-1.4821,3.1651,0;-1.9821,2.299,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.116,1.799,0;-1,.866,0;-.616,3.5311,0;2.3481,-1.067,0;2.8481,1.5311,0;

Duplicates ChEBI179503

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179503.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179503.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179503.sdf

Formula	C₃₄H₇₀NO₆P
MW	619.9
InChIKey	ILHPMPAVRAZOJB-WIHPUOKRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	42
Number_Rings	0
Number_Bonds	111
Rotat_Bonds	37
Unbranched_Chain	15
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	11.71
logP	10.2949
PSA	125.9
MR	181.788
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-493.46742
PM7_Total_Energy_ev	-7262.22662
PM7_Electronic_Energy_ev	-79589.92629
PM7_Dipole_Debye	3.49406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.673
PM7_LUMO_Energy_ev	-0.304
PM7_COSMO_Area_square_ang	677.77
PM7_COSMO_Volue_cubic_ang	899.06
PM7_Electron_Affinity_ev	0.304
PM7_Ionization_Energy_ev	9.673
PM7_Energy_Gap_ev	9.369
PM7_Global_Hardness_ev	4.6845
PM7_Global_Softness_ev	0.21346995410395986
PM7_Chemical_Potential_ev	-4.9885
PM7_Electronigativity_ev	4.9885
PM7_Back_Donation_Energy_ev	-1.171125
PM7_Electrophilicity_ev	2.6561140196392357
OPENEYE_Name	[(2~{S},3~{R})-2-(hexadecanoylamino)-3-hydroxy-octadecyl] dihydrogen phosphate
SMILES	C(=O)(CCCCCCCCCCCCCCC)NC(COP(=O)(O)O)C(CCCCCCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](CCCCCCCCCCCCCCC)O)COP(=O)(O)O
InChI	1/C34H70NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-41-42(38,39)40)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36H,3-31H2,1-2H3,(H,35,37)(H2,38,39,40)/f/h35,38-39H
InChI_3D	1S/C34H70NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-41-42(38,39)40)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36H,3-31H2,1-2H3,(H,35,37)(H2,38,39,40)/t32-,33+/m0/s1
AuxInfo	1/1/N:3,2,6,5,9,8,12,11,15,14,18,17,21,20,24,23,25,22,26,19,27,16,28,13,29,10,30,7,31,4,32,33,34,1,35,38,36,37,39,40,41,42/E:(38,39,40)/F:3,2,6,5,9,8,12,11,15,14,18,17,21,20,24,23,25,22,26,19,27,16,28,13,29,10,30,7,31,4,32,33,34,1,35,38,36,39,40,37,41,42/E:(38,39)/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s22;s21;s24;s25;s26;s27;s28;s29;s30;;s32;s31s33;s1s33;d1;;s34;;;s32;d37s39s40s41;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;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s38;s39;s40;/rC:;-7.5,-12.9904,0;-13.8564,9.732,0;-.5,-.866,0;-7,-12.1244,0;-12.9904,9.232,0;-1,-1.7321,0;-6.5,-11.2583,0;-12.1244,8.732,0;-1.5,-2.5981,0;-6,-10.3923,0;-11.2583,8.232,0;-2,-3.4641,0;-5.5,-9.5263,0;-10.3923,7.732,0;-2.5,-4.3301,0;-5,-8.6603,0;-9.5263,7.232,0;-3,-5.1962,0;-4.5,-7.7942,0;-8.6603,6.732,0;-3.5,-6.0622,0;-4,-6.9282,0;-7.7942,6.232,0;-6.9282,5.732,0;-6.0622,5.2321,0;-5.1962,4.7321,0;-4.3301,4.2321,0;-3.4641,3.7321,0;-2.5981,3.2321,0;-1.7321,2.7321,0;.866,1.2321,0;0,1.7321,0;-.866,2.2321,0;-.5,.866,0;1,0,0;3.4641,-.268,0;-.366,3.0981,0;2.0981,-.634,0;3.0981,1.0981,0;1.7321,.7321,0;2.5981,.2321,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-13.6064,10.1651,0;-14.1064,9.299,0;-14.2894,9.982,0;-.067,-1.116,0;-.933,-.616,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-13.2404,8.799,0;-12.7404,9.6651,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-12.3744,8.299,0;-11.8744,9.1651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-11.0083,8.6651,0;-11.5083,7.799,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-10.1423,8.1651,0;-10.6423,7.299,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-9.2763,7.6651,0;-9.7763,6.799,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-8.4103,7.1651,0;-8.9103,6.299,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-7.5442,6.6651,0;-8.0442,5.799,0;-6.6782,6.1651,0;-7.1782,5.299,0;-5.8122,5.6651,0;-6.3122,4.799,0;-4.9462,5.1651,0;-5.4462,4.299,0;-4.0801,4.6651,0;-4.5801,3.799,0;-3.2141,4.1651,0;-3.7141,3.299,0;-2.3481,3.6651,0;-2.8481,2.799,0;-1.4821,3.1651,0;-1.9821,2.299,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.116,1.799,0;-1,.866,0;-.616,3.5311,0;2.3481,-1.067,0;2.8481,1.5311,0;
Duplicates	ChEBI179503
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179503.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179503.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179503.sdf