CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184791_s0 (99484)

Formula C₃₄H₇₀NO₇P

MW 635.9

InChIKey WSDKRPCAPHRNNZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 113

Rotat_Bonds 36

Unbranched_Chain 25

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 10.21

logP 9.1126

PSA 112.1

MR 182.369

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -462.96612

PM7_Total_Energy_ev -7554.49121

PM7_Electronic_Energy_ev -83555.55755

PM7_Dipole_Debye 17.9944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.294

PM7_LUMO_Energy_ev -0.632

PM7_COSMO_Area_square_ang 693.99

PM7_COSMO_Volue_cubic_ang 914.18

PM7_Electron_Affinity_ev 0.632

PM7_Ionization_Energy_ev 8.294

PM7_Energy_Gap_ev 7.662

PM7_Global_Hardness_ev 3.831

PM7_Global_Softness_ev 0.26102845210127906

PM7_Chemical_Potential_ev -4.463

PM7_Electronigativity_ev 4.463

PM7_Back_Donation_Energy_ev -0.95775

PM7_Electrophilicity_ev 2.5996305142260505

OPENEYE_Name [(2~{R})-3-hexacosanoyloxy-2-hydroxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=O)(CCCCCCCCCCCCCCCCCCCCCCCCC)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O

InChI 1/C34H70NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-34(37)40-31-33(36)32-42-43(38,39)41-30-29-35(2,3)4/h33,36H,5-32H2,1-4H3

InChI_3D 1S/C34H70NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-34(37)40-31-33(36)32-42-43(38,39)41-30-29-35(2,3)4/h33,36H,5-32H2,1-4H3/p+1/t33-/m1/s1

AuxInfo 1/0/N:2,3,4,5,7,9,11,13,15,17,19,21,23,25,27,29,28,26,24,22,20,18,16,14,12,10,8,6,30,31,32,33,34,1,35,39,37,36,38,40,41,42,43/E:(2,3,4)(38,39)/CRV:35+1,38-1/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27s28;;s30;;;s32s33;s3s4s5s30;;d1;;s34;s1s32;s31;s33;s36d38s41s42;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;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;s33;s34;s39;/rC:;-15.4282,-10.7224,0;-3.5,7.866,0;-4.5,6.866,0;-2.5,6.866,0;-.5,-.866,0;-14.5622,-11.2224,0;-1,-1.7321,0;-13.6962,-11.7224,0;-1.5,-2.5981,0;-12.8301,-12.2224,0;-2,-3.4641,0;-11.9641,-12.7224,0;-2.5,-4.3301,0;-11.0981,-13.2224,0;-3,-5.1962,0;-10.2321,-13.7224,0;-3.5,-6.0622,0;-9.366,-14.2224,0;-4,-6.9282,0;-8.5,-14.7224,0;-4.5,-7.7942,0;-8,-13.8564,0;-5,-8.6603,0;-7.5,-12.9904,0;-5.5,-9.5263,0;-7,-12.1244,0;-6,-10.3923,0;-6.5,-11.2583,0;-3.5,5.866,0;-3.5,4.866,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-3.5,6.866,0;-2.5,2.866,0;1,0,0;-4.5,2.866,0;-2.5,1.866,0;-.5,.866,0;-3.5,3.866,0;-3.5,1.866,0;-3.5,2.866,0;-15.6782,-11.1554,0;-15.1782,-10.2894,0;-15.8612,-10.4724,0;-4,7.866,0;-3,7.866,0;-3.5,8.366,0;-4.5,7.366,0;-4.5,6.366,0;-5,6.866,0;-2.5,6.366,0;-2.5,7.366,0;-2,6.866,0;-.067,-1.116,0;-.933,-.616,0;-14.3122,-10.7894,0;-14.8122,-11.6554,0;-.567,-1.9821,0;-1.433,-1.4821,0;-13.4462,-11.2894,0;-13.9462,-12.1554,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-12.5801,-11.7894,0;-13.0801,-12.6554,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-11.7141,-12.2894,0;-12.2141,-13.1554,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-10.8481,-12.7894,0;-11.3481,-13.6554,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-9.9821,-13.2894,0;-10.4821,-14.1554,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-9.116,-13.7894,0;-9.616,-14.6554,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-8.75,-15.1554,0;-8.067,-14.9724,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-3,5.866,0;-4,5.866,0;-4,4.866,0;-3,4.866,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;-4,.866,0;-2.5,.366,0;-2.067,2.116,0;

Duplicates ChEBI184791_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184791_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184791_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184791_s0.sdf

Formula	C₃₄H₇₀NO₇P
MW	635.9
InChIKey	WSDKRPCAPHRNNZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	113
Rotat_Bonds	36
Unbranched_Chain	25
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	10.21
logP	9.1126
PSA	112.1
MR	182.369
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-462.96612
PM7_Total_Energy_ev	-7554.49121
PM7_Electronic_Energy_ev	-83555.55755
PM7_Dipole_Debye	17.9944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.294
PM7_LUMO_Energy_ev	-0.632
PM7_COSMO_Area_square_ang	693.99
PM7_COSMO_Volue_cubic_ang	914.18
PM7_Electron_Affinity_ev	0.632
PM7_Ionization_Energy_ev	8.294
PM7_Energy_Gap_ev	7.662
PM7_Global_Hardness_ev	3.831
PM7_Global_Softness_ev	0.26102845210127906
PM7_Chemical_Potential_ev	-4.463
PM7_Electronigativity_ev	4.463
PM7_Back_Donation_Energy_ev	-0.95775
PM7_Electrophilicity_ev	2.5996305142260505
OPENEYE_Name	[(2~{R})-3-hexacosanoyloxy-2-hydroxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCCCCCCC)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O
InChI	1/C34H70NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-34(37)40-31-33(36)32-42-43(38,39)41-30-29-35(2,3)4/h33,36H,5-32H2,1-4H3
InChI_3D	1S/C34H70NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-34(37)40-31-33(36)32-42-43(38,39)41-30-29-35(2,3)4/h33,36H,5-32H2,1-4H3/p+1/t33-/m1/s1
AuxInfo	1/0/N:2,3,4,5,7,9,11,13,15,17,19,21,23,25,27,29,28,26,24,22,20,18,16,14,12,10,8,6,30,31,32,33,34,1,35,39,37,36,38,40,41,42,43/E:(2,3,4)(38,39)/CRV:35+1,38-1/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27s28;;s30;;;s32s33;s3s4s5s30;;d1;;s34;s1s32;s31;s33;s36d38s41s42;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;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;s33;s34;s39;/rC:;-15.4282,-10.7224,0;-3.5,7.866,0;-4.5,6.866,0;-2.5,6.866,0;-.5,-.866,0;-14.5622,-11.2224,0;-1,-1.7321,0;-13.6962,-11.7224,0;-1.5,-2.5981,0;-12.8301,-12.2224,0;-2,-3.4641,0;-11.9641,-12.7224,0;-2.5,-4.3301,0;-11.0981,-13.2224,0;-3,-5.1962,0;-10.2321,-13.7224,0;-3.5,-6.0622,0;-9.366,-14.2224,0;-4,-6.9282,0;-8.5,-14.7224,0;-4.5,-7.7942,0;-8,-13.8564,0;-5,-8.6603,0;-7.5,-12.9904,0;-5.5,-9.5263,0;-7,-12.1244,0;-6,-10.3923,0;-6.5,-11.2583,0;-3.5,5.866,0;-3.5,4.866,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;-3.5,6.866,0;-2.5,2.866,0;1,0,0;-4.5,2.866,0;-2.5,1.866,0;-.5,.866,0;-3.5,3.866,0;-3.5,1.866,0;-3.5,2.866,0;-15.6782,-11.1554,0;-15.1782,-10.2894,0;-15.8612,-10.4724,0;-4,7.866,0;-3,7.866,0;-3.5,8.366,0;-4.5,7.366,0;-4.5,6.366,0;-5,6.866,0;-2.5,6.366,0;-2.5,7.366,0;-2,6.866,0;-.067,-1.116,0;-.933,-.616,0;-14.3122,-10.7894,0;-14.8122,-11.6554,0;-.567,-1.9821,0;-1.433,-1.4821,0;-13.4462,-11.2894,0;-13.9462,-12.1554,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-12.5801,-11.7894,0;-13.0801,-12.6554,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-11.7141,-12.2894,0;-12.2141,-13.1554,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-10.8481,-12.7894,0;-11.3481,-13.6554,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-9.9821,-13.2894,0;-10.4821,-14.1554,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-9.116,-13.7894,0;-9.616,-14.6554,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-8.75,-15.1554,0;-8.067,-14.9724,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-8.433,-13.6064,0;-7.567,-14.1064,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-3,5.866,0;-4,5.866,0;-4,4.866,0;-3,4.866,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;-4,.866,0;-2.5,.366,0;-2.067,2.116,0;
Duplicates	ChEBI184791_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184791_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184791_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184791_s0.sdf