CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186179_m2_p0_t0 (2528003)

Formula C₄₅H₅₄N₄O₆P

MW 777.92

InChIKey CNEYAEAOLHHVDZ-VCCQNGQPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 110

Number_Heavy_Atoms 56

Number_Rings 7

Number_Bonds 116

Rotat_Bonds 20

Unbranched_Chain 11

Chiral_Centers 4

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 7.2

logP 6.7593

PSA 158.62

MR 229.024

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.25158

PM7_Total_Energy_ev -8940.62053

PM7_Electronic_Energy_ev -101405.93386

PM7_Dipole_Debye 42.31977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.789

PM7_LUMO_Energy_ev -3.52

PM7_COSMO_Area_square_ang 774.17

PM7_COSMO_Volue_cubic_ang 957.46

PM7_Electron_Affinity_ev 3.52

PM7_Ionization_Energy_ev 9.789

PM7_Energy_Gap_ev 6.269

PM7_Global_Hardness_ev 3.1345

PM7_Global_Softness_ev 0.319030148349019

PM7_Chemical_Potential_ev -6.6545

PM7_Electronigativity_ev 6.6545

PM7_Back_Donation_Energy_ev -0.783625

PM7_Electrophilicity_ev 7.063705575051842

OPENEYE_Name [12-[(2~{S},4~{S},6~{S},7~{R},8~{S})-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0^{2,7}.0^{4,6}]trideca-1(9),11-dien-5-yl]-12-oxo-dodecyl]-triphenyl-phosphonium

SMILES c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCCCCCCCC(=O)N4C5C4C6(C(C7=C(N6C5)C(=O)C(=C(C7=O)N)C)COC(=O)N)OC

Canonical_SMILES CO[C@@]12[C@H]3N([C@H]3CN2C2=C([C@H]1COC(=O)N)C(=O)C(=C(C2=O)C)N)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+1/fC45H54N4O6P/h46-47H2/q+1

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)/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:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.1178,19.072,0;5.1178,19.072,0;3.6178,18.206,0;4.6178,19.938,0;3.6178,19.938,0;4.6178,18.206,0;0,15.7604,0;1.0171,21.2599,0;2.8442,16.4683,0;2.1397,18.8641,0;1.866,16.2604,0;1.366,17.1264,0;2.0351,17.8696,0;6.1178,19.072,0;-.4771,18.9881,0;0,14.7604,0;2.0351,19.8586,0;0,13.7604,0;0,12.7604,0;0,11.7604,0;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;2.9487,17.4628,0;.866,16.2604,0;5.1178,20.8041,0;.9125,22.2544,0;3.1178,20.8041,0;5.1178,17.34,0;-.866,16.2604,0;.2081,20.6721,0;1.9306,20.8531,0;.4364,18.5814,0;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;3.3442,16.4683,0;2.8964,15.9711,0;1.6397,18.8641,0;1.9183,15.7631,0;.9615,17.4203,0;6.1178,19.572,0;6.1178,18.572,0;6.6178,19.072,0;-.6805,18.5313,0;-.2737,19.4449,0;-.9339,19.1915,0;.5,14.7604,0;-.5,14.7604,0;1.5379,19.8064,0;2.5324,19.9109,0;.5,13.7604,0;-.5,13.7604,0;.5,12.7604,0;-.5,12.7604,0;.5,11.7604,0;-.5,11.7604,0;.5,10.7604,0;-.5,10.7604,0;.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;4.8678,21.2371,0;5.6178,20.8041,0;1.317,22.5483,0;.4558,22.4578,0;

Duplicates CHEMBL5186179_m2_p0_t0;CHEMBL5221876_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186179_m2_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186179_m2_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186179_m2_p0_t0.sdf

Formula	C₄₅H₅₄N₄O₆P
MW	777.92
InChIKey	CNEYAEAOLHHVDZ-VCCQNGQPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	110
Number_Heavy_Atoms	56
Number_Rings	7
Number_Bonds	116
Rotat_Bonds	20
Unbranched_Chain	11
Chiral_Centers	4
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	7.2
logP	6.7593
PSA	158.62
MR	229.024
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.25158
PM7_Total_Energy_ev	-8940.62053
PM7_Electronic_Energy_ev	-101405.93386
PM7_Dipole_Debye	42.31977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.789
PM7_LUMO_Energy_ev	-3.52
PM7_COSMO_Area_square_ang	774.17
PM7_COSMO_Volue_cubic_ang	957.46
PM7_Electron_Affinity_ev	3.52
PM7_Ionization_Energy_ev	9.789
PM7_Energy_Gap_ev	6.269
PM7_Global_Hardness_ev	3.1345
PM7_Global_Softness_ev	0.319030148349019
PM7_Chemical_Potential_ev	-6.6545
PM7_Electronigativity_ev	6.6545
PM7_Back_Donation_Energy_ev	-0.783625
PM7_Electrophilicity_ev	7.063705575051842
OPENEYE_Name	[12-[(2~{S},4~{S},6~{S},7~{R},8~{S})-11-amino-8-(carbamoyloxymethyl)-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0^{2,7}.0^{4,6}]trideca-1(9),11-dien-5-yl]-12-oxo-dodecyl]-triphenyl-phosphonium
SMILES	c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCCCCCCCC(=O)N4C5C4C6(C(C7=C(N6C5)C(=O)C(=C(C7=O)N)C)COC(=O)N)OC
Canonical_SMILES	CO[C@@]12[C@H]3N([C@H]3CN2C2=C([C@H]1COC(=O)N)C(=O)C(=C(C2=O)C)N)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+1/fC45H54N4O6P/h46-47H2/q+1
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)/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:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.1178,19.072,0;5.1178,19.072,0;3.6178,18.206,0;4.6178,19.938,0;3.6178,19.938,0;4.6178,18.206,0;0,15.7604,0;1.0171,21.2599,0;2.8442,16.4683,0;2.1397,18.8641,0;1.866,16.2604,0;1.366,17.1264,0;2.0351,17.8696,0;6.1178,19.072,0;-.4771,18.9881,0;0,14.7604,0;2.0351,19.8586,0;0,13.7604,0;0,12.7604,0;0,11.7604,0;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;2.9487,17.4628,0;.866,16.2604,0;5.1178,20.8041,0;.9125,22.2544,0;3.1178,20.8041,0;5.1178,17.34,0;-.866,16.2604,0;.2081,20.6721,0;1.9306,20.8531,0;.4364,18.5814,0;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;3.3442,16.4683,0;2.8964,15.9711,0;1.6397,18.8641,0;1.9183,15.7631,0;.9615,17.4203,0;6.1178,19.572,0;6.1178,18.572,0;6.6178,19.072,0;-.6805,18.5313,0;-.2737,19.4449,0;-.9339,19.1915,0;.5,14.7604,0;-.5,14.7604,0;1.5379,19.8064,0;2.5324,19.9109,0;.5,13.7604,0;-.5,13.7604,0;.5,12.7604,0;-.5,12.7604,0;.5,11.7604,0;-.5,11.7604,0;.5,10.7604,0;-.5,10.7604,0;.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;4.8678,21.2371,0;5.6178,20.8041,0;1.317,22.5483,0;.4558,22.4578,0;
Duplicates	CHEMBL5186179_m2_p0_t0;CHEMBL5221876_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186179_m2_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186179_m2_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186179_m2_p0_t0.sdf