CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186179_m2_p7_t0 (2528004)

Formula C₄₅H₅₆N₄O₆P

MW 779.93

InChIKey CNEYAEAOLHHVDZ-CPWSGFPINA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 112

Number_Heavy_Atoms 56

Number_Rings 7

Number_Bonds 118

Rotat_Bonds 20

Unbranched_Chain 11

Chiral_Centers 4

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 7.2

logP 5.5564

PSA 161.44

MR 231.244

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 427.31368

PM7_Total_Energy_ev -8949.17712

PM7_Electronic_Energy_ev -104337.42

PM7_Dipole_Debye 33.39008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.641

PM7_LUMO_Energy_ev -9.941

PM7_COSMO_Area_square_ang 758.76

PM7_COSMO_Volue_cubic_ang 968.24

PM7_Electron_Affinity_ev 9.941

PM7_Ionization_Energy_ev 14.641

PM7_Energy_Gap_ev 4.7

PM7_Global_Hardness_ev 2.35

PM7_Global_Softness_ev 0.425531914893617

PM7_Chemical_Potential_ev -12.291

PM7_Electronigativity_ev 12.291

PM7_Back_Donation_Energy_ev -0.5875

PM7_Electrophilicity_ev 32.14227255319149

OPENEYE_Name [(2~{S},4~{S},6~{S},7~{R},8~{S})-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-5-(12-triphenylphosphaniumyldodecanoyl)-5-aza-2-azoniatetracyclo[7.4.0.0^{2,7}.0^{4,6}]trideca-1(9),11-dien-11-yl]ammonium

SMILES c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCCCCCCCC(=O)N4C5C4C6(C(C7=C([NH+]6C5)C(=O)C(=C(C7=O)[NH3+])C)COC(=O)N)OC

Canonical_SMILES CO[C@@]12[C@H]3N([C@H]3C[NH+]2C2=C([C@H]1COC(=O)N)C(=O)C(=C(C2=O)C)[NH3+])C(=O)CCCCCCCCCCCP(c1ccccc1)(c1ccccc1)c1ccccc1

InChI 1/C45H53N4O6P/c1-31-39(46)42(52)38-35(30-55-44(47)53)45(54-2)43-36(29-48(45)40(38)41(31)51)49(43)37(50)27-19-8-6-4-3-5-7-9-20-28-56(32-21-13-10-14-22-32,33-23-15-11-16-24-33)34-25-17-12-18-26-34/h10-18,21-26,35-36,43H,3-9,19-20,27-30H2,1-2H3,(H3-,46,47,51,53)/p+3/fC45H56N4O6P/h48H,47H2,46H3/q+3

InChI_3D 1S/C45H55N4O6P/c1-31-39(46)42(52)38-35(30-55-44(47)53)45(54-2)43-36(29-48(45)40(38)41(31)51)49(43)37(50)27-19-8-6-4-3-5-7-9-20-28-56(32-21-13-10-14-22-32,33-23-15-11-16-24-33)34-25-17-12-18-26-34/h10-18,21-26,35-36,43,56H,3-9,19-20,27-30,46H2,1-2H3,(H2,47,53)/p+2/t35-,36+,43+,45-,49+/m1/s1

AuxInfo 1/6/N:32,33,40,39,41,38,42,37,43,1,2,3,4,5,6,7,8,9,36,44,10,11,12,13,14,15,34,45,27,35,20,16,17,18,28,29,25,19,22,21,24,23,30,26,31,48,49,46,47,52,51,50,53,55,54,56/E:(10,11,12)(13,14,15,16,17,18)(21,22,23,24,25,26)(32,33,34)/F:m/E:m/CRV:53-1,56+1/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+NOOOOOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;d19;d20;s19s22;s20s21;;;;s19;s27;s29;s28s30;s20;;s25;s28;s34;s36;s37;s38;s39;s40;s41;s42;s43;s44;s21s27s31;s25s29s30;s22;s26;d23;d24;d25;d26;s26s35;s31s33;s16s17s18s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s48;s48;s49;s49;s46;s48;/rC:;-3.7604,3.7604,0;3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,4.6279,0;-3.2629,2.8929,0;3.2629,2.8929,0;3.2629,4.6279,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,4.6279,0;-2.2577,2.8929,0;2.2577,2.8929,0;2.2577,4.6279,0;0,2.0104,0;-1.75,3.7604,0;1.75,3.7604,0;-8.3116,13.8782,0;-8.3116,15.8782,0;-7.4456,14.3782,0;-9.1776,15.3782,0;-9.1776,14.3782,0;-7.4456,15.3782,0;-5,10.7604,0;-9.6037,11.0341,0;-5.7079,13.6046,0;-8.1037,12.9001,0;-5.5,12.6264,0;-6.366,12.1264,0;-7.1092,12.7956,0;-8.3116,16.8782,0;-8.2277,10.2833,0;-4,10.7604,0;-8.1037,11.9001,0;-3,10.7604,0;-2,10.7604,0;-1,10.7604,0;0,10.7604,0;0,9.7604,0;0,8.7604,0;0,7.7604,0;0,6.7604,0;0,5.7604,0;0,4.7604,0;-6.7024,13.7091,0;-5.5,11.6264,0;-10.6932,16.2532,0;-10.6037,11.0341,0;-10.0437,13.8782,0;-6.5796,15.8782,0;-5.5,9.8944,0;-9.1037,10.168,0;-9.1037,11.9001,0;-7.821,11.1968,0;0,3.7604,0;0,-.5,0;-4.2604,3.7604,0;4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,5.0605,0;-3.5135,2.4603,0;3.5135,2.4603,0;3.5135,5.0606,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,5.0616,0;-2.009,2.4592,0;2.009,2.4592,0;2.009,5.0616,0;-5.7079,14.1046,0;-5.2107,13.6568,0;-8.601,12.8478,0;-5.0027,12.6787,0;-6.6599,11.7219,0;-8.8116,16.8782,0;-7.8116,16.8782,0;-8.3116,17.3782,0;-7.7709,10.0799,0;-8.6845,10.4867,0;-8.4311,9.8265,0;-4,10.2604,0;-4,11.2604,0;-8.1037,11.4001,0;-7.6037,11.9001,0;-3,11.2604,0;-3,10.2604,0;-2,11.2604,0;-2,10.2604,0;-1,11.2604,0;-1,10.2604,0;.5,10.7604,0;0,11.2604,0;-.5,9.7604,0;.5,9.7604,0;.5,8.7604,0;-.5,8.7604,0;.5,7.7604,0;-.5,7.7604,0;.5,6.7604,0;-.5,6.7604,0;.5,5.7604,0;-.5,5.7604,0;.5,4.7604,0;-.5,4.7604,0;-10.9432,15.8202,0;-10.4432,16.6862,0;-10.8537,10.601,0;-10.8537,11.4671,0;-6.4991,14.1659,0;-11.1262,16.5032,0;

Duplicates CHEMBL5186179_m2_p7_t0;CHEMBL5221876_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186179_m2_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186179_m2_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186179_m2_p7_t0.sdf

Formula	C₄₅H₅₆N₄O₆P
MW	779.93
InChIKey	CNEYAEAOLHHVDZ-CPWSGFPINA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	112
Number_Heavy_Atoms	56
Number_Rings	7
Number_Bonds	118
Rotat_Bonds	20
Unbranched_Chain	11
Chiral_Centers	4
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	7.2
logP	5.5564
PSA	161.44
MR	231.244
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	427.31368
PM7_Total_Energy_ev	-8949.17712
PM7_Electronic_Energy_ev	-104337.42
PM7_Dipole_Debye	33.39008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.641
PM7_LUMO_Energy_ev	-9.941
PM7_COSMO_Area_square_ang	758.76
PM7_COSMO_Volue_cubic_ang	968.24
PM7_Electron_Affinity_ev	9.941
PM7_Ionization_Energy_ev	14.641
PM7_Energy_Gap_ev	4.7
PM7_Global_Hardness_ev	2.35
PM7_Global_Softness_ev	0.425531914893617
PM7_Chemical_Potential_ev	-12.291
PM7_Electronigativity_ev	12.291
PM7_Back_Donation_Energy_ev	-0.5875
PM7_Electrophilicity_ev	32.14227255319149
OPENEYE_Name	[(2~{S},4~{S},6~{S},7~{R},8~{S})-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-5-(12-triphenylphosphaniumyldodecanoyl)-5-aza-2-azoniatetracyclo[7.4.0.0^{2,7}.0^{4,6}]trideca-1(9),11-dien-11-yl]ammonium
SMILES	c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCCCCCCCC(=O)N4C5C4C6(C(C7=C([NH+]6C5)C(=O)C(=C(C7=O)[NH3+])C)COC(=O)N)OC
Canonical_SMILES	CO[C@@]12[C@H]3N([C@H]3C[NH+]2C2=C([C@H]1COC(=O)N)C(=O)C(=C(C2=O)C)[NH3+])C(=O)CCCCCCCCCCCP(c1ccccc1)(c1ccccc1)c1ccccc1
InChI	1/C45H53N4O6P/c1-31-39(46)42(52)38-35(30-55-44(47)53)45(54-2)43-36(29-48(45)40(38)41(31)51)49(43)37(50)27-19-8-6-4-3-5-7-9-20-28-56(32-21-13-10-14-22-32,33-23-15-11-16-24-33)34-25-17-12-18-26-34/h10-18,21-26,35-36,43H,3-9,19-20,27-30H2,1-2H3,(H3-,46,47,51,53)/p+3/fC45H56N4O6P/h48H,47H2,46H3/q+3
InChI_3D	1S/C45H55N4O6P/c1-31-39(46)42(52)38-35(30-55-44(47)53)45(54-2)43-36(29-48(45)40(38)41(31)51)49(43)37(50)27-19-8-6-4-3-5-7-9-20-28-56(32-21-13-10-14-22-32,33-23-15-11-16-24-33)34-25-17-12-18-26-34/h10-18,21-26,35-36,43,56H,3-9,19-20,27-30,46H2,1-2H3,(H2,47,53)/p+2/t35-,36+,43+,45-,49+/m1/s1
AuxInfo	1/6/N:32,33,40,39,41,38,42,37,43,1,2,3,4,5,6,7,8,9,36,44,10,11,12,13,14,15,34,45,27,35,20,16,17,18,28,29,25,19,22,21,24,23,30,26,31,48,49,46,47,52,51,50,53,55,54,56/E:(10,11,12)(13,14,15,16,17,18)(21,22,23,24,25,26)(32,33,34)/F:m/E:m/CRV:53-1,56+1/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+NOOOOOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;d19;d20;s19s22;s20s21;;;;s19;s27;s29;s28s30;s20;;s25;s28;s34;s36;s37;s38;s39;s40;s41;s42;s43;s44;s21s27s31;s25s29s30;s22;s26;d23;d24;d25;d26;s26s35;s31s33;s16s17s18s45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s29;s30;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s48;s48;s49;s49;s46;s48;/rC:;-3.7604,3.7604,0;3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,4.6279,0;-3.2629,2.8929,0;3.2629,2.8929,0;3.2629,4.6279,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,4.6279,0;-2.2577,2.8929,0;2.2577,2.8929,0;2.2577,4.6279,0;0,2.0104,0;-1.75,3.7604,0;1.75,3.7604,0;-8.3116,13.8782,0;-8.3116,15.8782,0;-7.4456,14.3782,0;-9.1776,15.3782,0;-9.1776,14.3782,0;-7.4456,15.3782,0;-5,10.7604,0;-9.6037,11.0341,0;-5.7079,13.6046,0;-8.1037,12.9001,0;-5.5,12.6264,0;-6.366,12.1264,0;-7.1092,12.7956,0;-8.3116,16.8782,0;-8.2277,10.2833,0;-4,10.7604,0;-8.1037,11.9001,0;-3,10.7604,0;-2,10.7604,0;-1,10.7604,0;0,10.7604,0;0,9.7604,0;0,8.7604,0;0,7.7604,0;0,6.7604,0;0,5.7604,0;0,4.7604,0;-6.7024,13.7091,0;-5.5,11.6264,0;-10.6932,16.2532,0;-10.6037,11.0341,0;-10.0437,13.8782,0;-6.5796,15.8782,0;-5.5,9.8944,0;-9.1037,10.168,0;-9.1037,11.9001,0;-7.821,11.1968,0;0,3.7604,0;0,-.5,0;-4.2604,3.7604,0;4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,5.0605,0;-3.5135,2.4603,0;3.5135,2.4603,0;3.5135,5.0606,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,5.0616,0;-2.009,2.4592,0;2.009,2.4592,0;2.009,5.0616,0;-5.7079,14.1046,0;-5.2107,13.6568,0;-8.601,12.8478,0;-5.0027,12.6787,0;-6.6599,11.7219,0;-8.8116,16.8782,0;-7.8116,16.8782,0;-8.3116,17.3782,0;-7.7709,10.0799,0;-8.6845,10.4867,0;-8.4311,9.8265,0;-4,10.2604,0;-4,11.2604,0;-8.1037,11.4001,0;-7.6037,11.9001,0;-3,11.2604,0;-3,10.2604,0;-2,11.2604,0;-2,10.2604,0;-1,11.2604,0;-1,10.2604,0;.5,10.7604,0;0,11.2604,0;-.5,9.7604,0;.5,9.7604,0;.5,8.7604,0;-.5,8.7604,0;.5,7.7604,0;-.5,7.7604,0;.5,6.7604,0;-.5,6.7604,0;.5,5.7604,0;-.5,5.7604,0;.5,4.7604,0;-.5,4.7604,0;-10.9432,15.8202,0;-10.4432,16.6862,0;-10.8537,10.601,0;-10.8537,11.4671,0;-6.4991,14.1659,0;-11.1262,16.5032,0;
Duplicates	CHEMBL5186179_m2_p7_t0;CHEMBL5221876_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186179_m2_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186179_m2_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186179_m2_p7_t0.sdf