CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190352_m1 (2532558)

Formula C₄₉H₆₃NO₄P

MW 761.01

InChIKey MTCJHWVLWJHCOO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 118

Number_Heavy_Atoms 55

Number_Rings 9

Number_Bonds 126

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 11

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 11.47

logP 9.8242

PSA 71.24

MR 227.639

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.68424

PM7_Total_Energy_ev -8407.69085

PM7_Electronic_Energy_ev -109042.83589

PM7_Dipole_Debye 28.37798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.838

PM7_LUMO_Energy_ev -3.852

PM7_COSMO_Area_square_ang 709.67

PM7_COSMO_Volue_cubic_ang 979.28

PM7_Electron_Affinity_ev 3.852

PM7_Ionization_Energy_ev 10.838

PM7_Energy_Gap_ev 6.986

PM7_Global_Hardness_ev 3.493

PM7_Global_Softness_ev 0.286286859433152

PM7_Chemical_Potential_ev -7.345

PM7_Electronigativity_ev 7.345

PM7_Back_Donation_Energy_ev -0.87325

PM7_Electrophilicity_ev 7.722448468365302

OPENEYE_Name [5-oxo-5-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-tetrahydropyran]-16-yl]oxy-pentyl]-diphenyl-(2-pyridyl)phosphonium

SMILES c1ccc(cc1)[P+](c2ccccc2)(c3ccccn3)CCCCC(=O)OC4CC5=CCC6C(C5(CC4)C)CCC7(C6CC8C7C(C9(O8)CCC(CO9)C)C)C

Canonical_SMILES C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)OC(=O)CCCCP(c1ccccn1)(c1ccccc1)c1ccccc1)C

InChI 1/C49H63NO4P/c1-34-23-28-49(52-33-34)35(2)46-43(54-49)32-42-40-22-21-36-31-37(24-26-47(36,3)41(40)25-27-48(42,46)4)53-45(51)20-12-14-30-55(38-15-7-5-8-16-38,39-17-9-6-10-18-39)44-19-11-13-29-50-44/h5-11,13,15-19,21,29,34-35,37,40-43,46H,12,14,20,22-28,30-33H2,1-4H3/q+1

InChI_3D 1S/C49H64NO4P/c1-34-23-28-49(52-33-34)35(2)46-43(54-49)32-42-40-22-21-36-31-37(24-26-47(36,3)41(40)25-27-48(42,46)4)53-45(51)20-12-14-30-55(38-15-7-5-8-16-38,39-17-9-6-10-18-39)44-19-11-13-29-50-44/h5-11,13,15-19,21,29,34-35,37,40-43,46,55H,12,14,20,22-28,30-33H2,1-4H3/t34-,35+,37+,40-,41+,42+,43+,46+,47+,48+,49-/m1/s1

AuxInfo 1/0/N:42,43,44,45,1,2,3,4,5,6,7,47,8,48,9,10,11,12,13,46,18,21,24,25,23,26,27,28,14,49,22,29,30,35,36,19,38,15,16,31,32,33,37,17,20,34,39,40,41,50,51,52,54,53,55/E:(5,6)(7,8,9,10)(15,16,17,18)(38,39)/CRV:55+1/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;;d18;;s18;s19;;;;s25;s23;s24;;;s21;s23s31;s29s31;;s24s30;s34;s29s34;s22s25;s19s26s32;s27s33s34;s28s36;s35;s36;s39;s40;s20;s46;s47;s48;d14s17;d20;s30s41;s37s41;s20s38;s15s16s17s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;/rC:-.1356,5.2623,0;4.9971,3.8707,0;.8644,5.2622,0;-.6407,4.3992,0;4.9971,2.8707,0;4.134,4.3758,0;;-.8675,.4975,0;1.3645,4.3902,0;-.1406,3.5272,0;4.1251,2.3707,0;3.262,3.8758,0;.8675,.4975,0;-.8675,1.5027,0;.8645,3.5183,0;3.2531,2.8707,0;.8675,1.5027,0;4.0246,-5.5272,0;4.969,-5.1874,0;4.2222,-2.3373,0;3.8431,-6.5191,0;5.15,-4.1984,0;6.3362,-7.4835,0;3.048,-12.5833,0;6.8627,-4.5083,0;6.6901,-5.4982,0;6.1477,-8.4805,0;3.2206,-11.5983,0;3.5628,-8.6803,0;4.761,-12.8857,0;4.6109,-7.1669,0;5.5659,-6.8301,0;4.4273,-8.1568,0;4.8008,-9.7491,0;3.8165,-13.2305,0;5.027,-10.7329,0;3.7951,-9.6603,0;6.0927,-3.8584,0;5.7396,-5.8389,0;5.1926,-8.8172,0;4.1651,-11.2535,0;4.6915,-14.7461,0;5.4508,-11.6387,0;5.9175,-4.8549,0;6.3929,-10.0907,0;3.7248,-1.4698,0;3.2273,-.6023,0;2.7299,.2651,0;2.2324,1.1326,0;0,2.0104,0;3.7197,-3.2019,0;4.9372,-11.8936,0;3.4,-10.5893,0;5.2222,-2.3403,0;1.735,2.0001,0;-.3843,5.696,0;5.4309,4.1194,0;1.1151,5.6949,0;-1.1407,4.4014,0;5.4297,2.62,0;4.1362,4.8758,0;0,-.5,0;-1.3001,.2469,0;1.8645,4.3902,0;-.3932,3.0956,0;4.1251,1.8707,0;2.8305,4.1283,0;1.3001,.2469,0;-1.3012,1.7514,0;3.6432,-5.2038,0;3.5913,-6.9511,0;3.3741,-6.3456,0;4.65,-4.1957,0;5.0652,-3.7056,0;6.5895,-7.0524,0;6.8043,-7.6592,0;2.7976,-13.0161,0;2.5781,-12.4124,0;7.1133,-4.0757,0;7.3326,-4.6792,0;7.1901,-5.4984,0;6.7757,-5.9908,0;6.6476,-8.4863,0;6.2291,-8.9739,0;2.7206,-11.5988,0;3.1333,-11.106,0;3.0909,-8.8455,0;3.3495,-8.2281,0;5.261,-12.886,0;4.8479,-13.3781,0;4.7008,-6.6751,0;5.4753,-7.3218,0;4.8991,-7.9911,0;4.4724,-10.1262,0;3.4331,-13.5516,0;5.4998,-10.57,0;3.2969,-9.618,0;6.4767,-3.5381,0;5.1245,-14.4961,0;4.2585,-14.9961,0;4.9415,-15.1791,0;5.9037,-11.4268,0;4.9979,-11.8506,0;5.6627,-12.0916,0;5.4254,-4.7659,0;6.4095,-4.9438,0;6.0064,-4.3629,0;6.7568,-9.7477,0;6.0291,-10.4336,0;6.7359,-10.4545,0;4.1585,-1.2211,0;3.291,-1.7186,0;3.6611,-.3536,0;2.7936,-.8511,0;2.2961,.0164,0;3.1636,.5139,0;1.7987,.8839,0;2.6662,1.3814,0;

Duplicates CHEMBL5190352_m1;CHEMBL5222109

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190352_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190352_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190352_m1.sdf

Formula	C₄₉H₆₃NO₄P
MW	761.01
InChIKey	MTCJHWVLWJHCOO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	118
Number_Heavy_Atoms	55
Number_Rings	9
Number_Bonds	126
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	11
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	11.47
logP	9.8242
PSA	71.24
MR	227.639
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.68424
PM7_Total_Energy_ev	-8407.69085
PM7_Electronic_Energy_ev	-109042.83589
PM7_Dipole_Debye	28.37798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.838
PM7_LUMO_Energy_ev	-3.852
PM7_COSMO_Area_square_ang	709.67
PM7_COSMO_Volue_cubic_ang	979.28
PM7_Electron_Affinity_ev	3.852
PM7_Ionization_Energy_ev	10.838
PM7_Energy_Gap_ev	6.986
PM7_Global_Hardness_ev	3.493
PM7_Global_Softness_ev	0.286286859433152
PM7_Chemical_Potential_ev	-7.345
PM7_Electronigativity_ev	7.345
PM7_Back_Donation_Energy_ev	-0.87325
PM7_Electrophilicity_ev	7.722448468365302
OPENEYE_Name	[5-oxo-5-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-tetrahydropyran]-16-yl]oxy-pentyl]-diphenyl-(2-pyridyl)phosphonium
SMILES	c1ccc(cc1)[P+](c2ccccc2)(c3ccccn3)CCCCC(=O)OC4CC5=CCC6C(C5(CC4)C)CCC7(C6CC8C7C(C9(O8)CCC(CO9)C)C)C
Canonical_SMILES	C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)OC(=O)CCCCP(c1ccccn1)(c1ccccc1)c1ccccc1)C
InChI	1/C49H63NO4P/c1-34-23-28-49(52-33-34)35(2)46-43(54-49)32-42-40-22-21-36-31-37(24-26-47(36,3)41(40)25-27-48(42,46)4)53-45(51)20-12-14-30-55(38-15-7-5-8-16-38,39-17-9-6-10-18-39)44-19-11-13-29-50-44/h5-11,13,15-19,21,29,34-35,37,40-43,46H,12,14,20,22-28,30-33H2,1-4H3/q+1
InChI_3D	1S/C49H64NO4P/c1-34-23-28-49(52-33-34)35(2)46-43(54-49)32-42-40-22-21-36-31-37(24-26-47(36,3)41(40)25-27-48(42,46)4)53-45(51)20-12-14-30-55(38-15-7-5-8-16-38,39-17-9-6-10-18-39)44-19-11-13-29-50-44/h5-11,13,15-19,21,29,34-35,37,40-43,46,55H,12,14,20,22-28,30-33H2,1-4H3/t34-,35+,37+,40-,41+,42+,43+,46+,47+,48+,49-/m1/s1
AuxInfo	1/0/N:42,43,44,45,1,2,3,4,5,6,7,47,8,48,9,10,11,12,13,46,18,21,24,25,23,26,27,28,14,49,22,29,30,35,36,19,38,15,16,31,32,33,37,17,20,34,39,40,41,50,51,52,54,53,55/E:(5,6)(7,8,9,10)(15,16,17,18)(38,39)/CRV:55+1/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;;d18;;s18;s19;;;;s25;s23;s24;;;s21;s23s31;s29s31;;s24s30;s34;s29s34;s22s25;s19s26s32;s27s33s34;s28s36;s35;s36;s39;s40;s20;s46;s47;s48;d14s17;d20;s30s41;s37s41;s20s38;s15s16s17s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;/rC:-.1356,5.2623,0;4.9971,3.8707,0;.8644,5.2622,0;-.6407,4.3992,0;4.9971,2.8707,0;4.134,4.3758,0;;-.8675,.4975,0;1.3645,4.3902,0;-.1406,3.5272,0;4.1251,2.3707,0;3.262,3.8758,0;.8675,.4975,0;-.8675,1.5027,0;.8645,3.5183,0;3.2531,2.8707,0;.8675,1.5027,0;4.0246,-5.5272,0;4.969,-5.1874,0;4.2222,-2.3373,0;3.8431,-6.5191,0;5.15,-4.1984,0;6.3362,-7.4835,0;3.048,-12.5833,0;6.8627,-4.5083,0;6.6901,-5.4982,0;6.1477,-8.4805,0;3.2206,-11.5983,0;3.5628,-8.6803,0;4.761,-12.8857,0;4.6109,-7.1669,0;5.5659,-6.8301,0;4.4273,-8.1568,0;4.8008,-9.7491,0;3.8165,-13.2305,0;5.027,-10.7329,0;3.7951,-9.6603,0;6.0927,-3.8584,0;5.7396,-5.8389,0;5.1926,-8.8172,0;4.1651,-11.2535,0;4.6915,-14.7461,0;5.4508,-11.6387,0;5.9175,-4.8549,0;6.3929,-10.0907,0;3.7248,-1.4698,0;3.2273,-.6023,0;2.7299,.2651,0;2.2324,1.1326,0;0,2.0104,0;3.7197,-3.2019,0;4.9372,-11.8936,0;3.4,-10.5893,0;5.2222,-2.3403,0;1.735,2.0001,0;-.3843,5.696,0;5.4309,4.1194,0;1.1151,5.6949,0;-1.1407,4.4014,0;5.4297,2.62,0;4.1362,4.8758,0;0,-.5,0;-1.3001,.2469,0;1.8645,4.3902,0;-.3932,3.0956,0;4.1251,1.8707,0;2.8305,4.1283,0;1.3001,.2469,0;-1.3012,1.7514,0;3.6432,-5.2038,0;3.5913,-6.9511,0;3.3741,-6.3456,0;4.65,-4.1957,0;5.0652,-3.7056,0;6.5895,-7.0524,0;6.8043,-7.6592,0;2.7976,-13.0161,0;2.5781,-12.4124,0;7.1133,-4.0757,0;7.3326,-4.6792,0;7.1901,-5.4984,0;6.7757,-5.9908,0;6.6476,-8.4863,0;6.2291,-8.9739,0;2.7206,-11.5988,0;3.1333,-11.106,0;3.0909,-8.8455,0;3.3495,-8.2281,0;5.261,-12.886,0;4.8479,-13.3781,0;4.7008,-6.6751,0;5.4753,-7.3218,0;4.8991,-7.9911,0;4.4724,-10.1262,0;3.4331,-13.5516,0;5.4998,-10.57,0;3.2969,-9.618,0;6.4767,-3.5381,0;5.1245,-14.4961,0;4.2585,-14.9961,0;4.9415,-15.1791,0;5.9037,-11.4268,0;4.9979,-11.8506,0;5.6627,-12.0916,0;5.4254,-4.7659,0;6.4095,-4.9438,0;6.0064,-4.3629,0;6.7568,-9.7477,0;6.0291,-10.4336,0;6.7359,-10.4545,0;4.1585,-1.2211,0;3.291,-1.7186,0;3.6611,-.3536,0;2.7936,-.8511,0;2.2961,.0164,0;3.1636,.5139,0;1.7987,.8839,0;2.6662,1.3814,0;
Duplicates	CHEMBL5190352_m1;CHEMBL5222109
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190352_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190352_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190352_m1.sdf