CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06641_s0 (5977)

Formula C₂₅H₅₂NO₄P

MW 461.66

InChIKey SZFPYBIJACMNJV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 84

Rotat_Bonds 21

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 8.06

logP 7.5791

PSA 65.57

MR 140.038

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.48386

PM7_Total_Energy_ev -5318.84887

PM7_Electronic_Energy_ev -46947.66321

PM7_Dipole_Debye 22.68248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.55

PM7_LUMO_Energy_ev -1.282

PM7_COSMO_Area_square_ang 559.5

PM7_COSMO_Volue_cubic_ang 643.88

PM7_Electron_Affinity_ev 1.282

PM7_Ionization_Energy_ev 7.55

PM7_Energy_Gap_ev 6.268

PM7_Global_Hardness_ev 3.134

PM7_Global_Softness_ev 0.3190810465858328

PM7_Chemical_Potential_ev -4.416

PM7_Electronigativity_ev 4.416

PM7_Back_Donation_Energy_ev -0.7835

PM7_Electrophilicity_ev 3.1112086790044673

OPENEYE_Name (1,1-dimethylpiperidin-1-ium-4-yl) octadecyl phosphate

SMILES C1C[N+](CCC1OP(=O)([O-])OCCCCCCCCCCCCCCCCCC)(C)C

Canonical_SMILES CCCCCCCCCCCCCCCCCCO[P@](=O)(OC1CC[N+](CC1)(C)C)O

InChI 1/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-25-20-22-26(2,3)23-21-25/h25H,4-24H2,1-3H3

InChI_3D 1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-25-20-22-26(2,3)23-21-25/h25H,4-24H2,1-3H3/p+1

AuxInfo 1/0/N:6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,1,2,3,4,25,5,26,27,28,30,29,31/E:(2,3)(20,21)(22,23)(27,28)/CRV:26+1,27-1/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;;;;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s3s4s7s8;;;s5;s25;s27d28s29s30;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;13.9645,-16.675,0;-1.1275,3.3488,0;1.1275,3.3488,0;13.3225,-15.9083,0;12.6804,-15.1416,0;12.0384,-14.375,0;11.3963,-13.6083,0;10.7543,-12.8417,0;10.1122,-12.075,0;9.4702,-11.3083,0;8.8281,-10.5417,0;8.1861,-9.775,0;7.544,-9.0083,0;6.902,-8.2417,0;6.26,-7.475,0;5.6179,-6.7083,0;4.9759,-5.9417,0;4.3338,-5.175,0;3.6918,-4.4083,0;3.0497,-3.6417,0;0,2.0104,0;.999,-2.7504,0;2.5323,-1.4663,0;1.1236,-1.3417,0;2.4077,-2.875,0;1.7656,-2.1083,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;14.3478,-16.354,0;13.5812,-16.996,0;14.2855,-17.0583,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;12.9391,-16.2293,0;13.7058,-15.5873,0;12.2971,-15.4627,0;13.0638,-14.8206,0;11.655,-14.696,0;12.4217,-14.054,0;11.013,-13.9293,0;11.7797,-13.2873,0;10.3709,-13.1627,0;11.1376,-12.5206,0;9.7289,-12.396,0;10.4956,-11.754,0;9.0869,-11.6293,0;9.8535,-10.9873,0;8.4448,-10.8627,0;9.2115,-10.2206,0;7.8028,-10.096,0;8.5694,-9.454,0;7.1607,-9.3293,0;7.9274,-8.6873,0;6.5187,-8.5627,0;7.2853,-7.9206,0;5.8766,-7.796,0;6.6433,-7.154,0;5.2346,-7.0294,0;6.0012,-6.3873,0;4.5925,-6.2627,0;5.3592,-5.6206,0;3.9505,-5.496,0;4.7171,-4.854,0;3.3084,-4.7294,0;4.0751,-4.0873,0;2.6664,-3.9627,0;3.4331,-3.3206,0;

Duplicates DB06641_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06641_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06641_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06641_s0.sdf

Formula	C₂₅H₅₂NO₄P
MW	461.66
InChIKey	SZFPYBIJACMNJV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	84
Rotat_Bonds	21
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	8.06
logP	7.5791
PSA	65.57
MR	140.038
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.48386
PM7_Total_Energy_ev	-5318.84887
PM7_Electronic_Energy_ev	-46947.66321
PM7_Dipole_Debye	22.68248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.55
PM7_LUMO_Energy_ev	-1.282
PM7_COSMO_Area_square_ang	559.5
PM7_COSMO_Volue_cubic_ang	643.88
PM7_Electron_Affinity_ev	1.282
PM7_Ionization_Energy_ev	7.55
PM7_Energy_Gap_ev	6.268
PM7_Global_Hardness_ev	3.134
PM7_Global_Softness_ev	0.3190810465858328
PM7_Chemical_Potential_ev	-4.416
PM7_Electronigativity_ev	4.416
PM7_Back_Donation_Energy_ev	-0.7835
PM7_Electrophilicity_ev	3.1112086790044673
OPENEYE_Name	(1,1-dimethylpiperidin-1-ium-4-yl) octadecyl phosphate
SMILES	C1C[N+](CCC1OP(=O)([O-])OCCCCCCCCCCCCCCCCCC)(C)C
Canonical_SMILES	CCCCCCCCCCCCCCCCCCO[P@](=O)(OC1CC[N+](CC1)(C)C)O
InChI	1/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-25-20-22-26(2,3)23-21-25/h25H,4-24H2,1-3H3
InChI_3D	1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-25-20-22-26(2,3)23-21-25/h25H,4-24H2,1-3H3/p+1
AuxInfo	1/0/N:6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,1,2,3,4,25,5,26,27,28,30,29,31/E:(2,3)(20,21)(22,23)(27,28)/CRV:26+1,27-1/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;;;;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s3s4s7s8;;;s5;s25;s27d28s29s30;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;13.9645,-16.675,0;-1.1275,3.3488,0;1.1275,3.3488,0;13.3225,-15.9083,0;12.6804,-15.1416,0;12.0384,-14.375,0;11.3963,-13.6083,0;10.7543,-12.8417,0;10.1122,-12.075,0;9.4702,-11.3083,0;8.8281,-10.5417,0;8.1861,-9.775,0;7.544,-9.0083,0;6.902,-8.2417,0;6.26,-7.475,0;5.6179,-6.7083,0;4.9759,-5.9417,0;4.3338,-5.175,0;3.6918,-4.4083,0;3.0497,-3.6417,0;0,2.0104,0;.999,-2.7504,0;2.5323,-1.4663,0;1.1236,-1.3417,0;2.4077,-2.875,0;1.7656,-2.1083,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;14.3478,-16.354,0;13.5812,-16.996,0;14.2855,-17.0583,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;12.9391,-16.2293,0;13.7058,-15.5873,0;12.2971,-15.4627,0;13.0638,-14.8206,0;11.655,-14.696,0;12.4217,-14.054,0;11.013,-13.9293,0;11.7797,-13.2873,0;10.3709,-13.1627,0;11.1376,-12.5206,0;9.7289,-12.396,0;10.4956,-11.754,0;9.0869,-11.6293,0;9.8535,-10.9873,0;8.4448,-10.8627,0;9.2115,-10.2206,0;7.8028,-10.096,0;8.5694,-9.454,0;7.1607,-9.3293,0;7.9274,-8.6873,0;6.5187,-8.5627,0;7.2853,-7.9206,0;5.8766,-7.796,0;6.6433,-7.154,0;5.2346,-7.0294,0;6.0012,-6.3873,0;4.5925,-6.2627,0;5.3592,-5.6206,0;3.9505,-5.496,0;4.7171,-4.854,0;3.3084,-4.7294,0;4.0751,-4.0873,0;2.6664,-3.9627,0;3.4331,-3.3206,0;
Duplicates	DB06641_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06641_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06641_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06641_s0.sdf