CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185348 (2527127)

Formula C₄₂H₄₀ClNO₄P

MW 689.21

InChIKey OHOFGOMKQPAUOO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 89

Number_Heavy_Atoms 49

Number_Rings 6

Number_Bonds 94

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 11.19

logP 8.5503

PSA 71.12

MR 203.761

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.15745

PM7_Total_Energy_ev -7501.96196

PM7_Electronic_Energy_ev -90945.99892

PM7_Dipole_Debye 14.13009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.732

PM7_LUMO_Energy_ev -3.382

PM7_COSMO_Area_square_ang 576.1

PM7_COSMO_Volue_cubic_ang 859.71

PM7_Electron_Affinity_ev 3.382

PM7_Ionization_Energy_ev 10.732

PM7_Energy_Gap_ev 7.35

PM7_Global_Hardness_ev 3.675

PM7_Global_Softness_ev 0.272108843537415

PM7_Chemical_Potential_ev -7.057

PM7_Electronigativity_ev 7.057

PM7_Back_Donation_Energy_ev -0.91875

PM7_Electrophilicity_ev 6.775680136054421

OPENEYE_Name 5-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetyl]oxypentyl-triphenyl-phosphonium

SMILES c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCOC(=O)Cc4c5cc(ccc5n(c4C)C(=O)c6ccc(cc6)Cl)OC

Canonical_SMILES COc1ccc2c(c1)c(CC(=O)OCCCCCP(c1ccccc1)(c1ccccc1)c1ccccc1)c(n2C(=O)c1ccc(cc1)Cl)C

InChI 1/C42H40ClNO4P/c1-31-38(39-29-34(47-2)25-26-40(39)44(31)42(46)32-21-23-33(43)24-22-32)30-41(45)48-27-13-6-14-28-49(35-15-7-3-8-16-35,36-17-9-4-10-18-36)37-19-11-5-12-20-37/h3-5,7-12,15-26,29H,6,13-14,27-28,30H2,1-2H3/q+1

InChI_3D 1S/C42H41ClNO4P/c1-31-38(39-29-34(47-2)25-26-40(39)44(31)42(46)32-21-23-33(43)24-22-32)30-41(45)48-27-13-6-14-28-49(35-15-7-3-8-16-35,36-17-9-4-10-18-36)37-19-11-5-12-20-37/h3-5,7-12,15-26,29,49H,6,13-14,27-28,30H2,1-2H3

AuxInfo 1/0/N:35,36,1,2,3,38,4,5,6,7,8,9,39,40,14,15,16,17,18,19,10,11,20,21,13,12,41,42,22,37,32,24,31,27,28,29,30,25,23,26,34,33,49,43,45,44,46,47,48/E:(3,4,5)(7,8,9,10,11,12)(15,16,17,18,19,20)(21,22)(23,24)(35,36,37)/CRV:49+1/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOP+ClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;;;d12;s4;d5;s6;d7;s8;d9;d10;s11;;s22;s10d11;s23;s12d23;s13d22;d14s15;d16s17;d18s19;s20d21;d25;s24;;s32;;s25s34;;s38;s38;s39;s40;s26s32s33;d33;d34;s27s36;s34s41;s28s29s30s42;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;/rC:7.3056,-11.7054,0;2.5673,-9.2909,0;9.7201,-6.9672,0;6.3268,-11.5003,0;7.9769,-10.9643,0;2.7724,-8.3121,0;3.3085,-9.9622,0;9.515,-7.9459,0;8.9789,-6.2958,0;2.8772,4.6746,0;1.5879,3.5136,0;.868,1.5138,0;0,1.0058,0;6.0162,-10.5443,0;7.6663,-10.0082,0;3.7284,-8.0015,0;4.2645,-9.6517,0;8.559,-8.2565,0;8.0229,-6.6064,0;2.2046,5.4216,0;.9152,4.2606,0;.868,-.4978,0;1.736,-.0012,0;2.5654,3.7244,0;2.6938,-.3125,0;1.736,1.0058,0;;6.6844,-9.7934,0;4.4793,-8.6697,0;7.8081,-7.5883,0;1.2202,5.2184,0;3.2858,.5023,0;3.2346,2.9813,0;3.3117,-2.2146,0;4.2858,.5024,0;-.8639,-1.5013,0;3.0028,-1.2636,0;5.2168,-5.2758,0;4.9078,-4.3247,0;5.5258,-6.2269,0;4.5988,-3.3737,0;5.8347,-7.178,0;2.6938,1.3169,0;4.2127,3.1892,0;2.6426,-2.9578,0;-.8653,-.5013,0;4.2899,-2.4226,0;6.1437,-8.129,0;.551,5.9615,0;7.46,-12.181,0;2.0918,-9.4454,0;10.1956,-6.8127,0;5.9927,-11.8724,0;8.4658,-11.0689,0;2.4004,-7.9781,0;3.2038,-10.4511,0;9.887,-8.28,0;9.0836,-5.8069,0;3.3664,4.7778,0;1.434,3.0379,0;.868,2.0138,0;-.4337,1.2545,0;5.5268,-10.4418,0;8.002,-9.6377,0;3.831,-7.5122,0;4.6351,-9.9873,0;8.4564,-8.7459,0;7.6523,-6.2707,0;2.3605,5.8967,0;.4265,4.1552,0;.8677,-.9978,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.6923,-5.1213,0;4.7413,-5.4303,0;4.4323,-4.4792,0;5.3834,-4.1703,0;6.0013,-6.0724,0;5.0502,-6.3814,0;4.1233,-3.5282,0;5.0744,-3.2192,0;6.3103,-7.0235,0;5.3592,-7.3324,0;

Duplicates CHEMBL5185348

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185348.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185348.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185348.sdf

Formula	C₄₂H₄₀ClNO₄P
MW	689.21
InChIKey	OHOFGOMKQPAUOO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	89
Number_Heavy_Atoms	49
Number_Rings	6
Number_Bonds	94
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	11.19
logP	8.5503
PSA	71.12
MR	203.761
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.15745
PM7_Total_Energy_ev	-7501.96196
PM7_Electronic_Energy_ev	-90945.99892
PM7_Dipole_Debye	14.13009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.732
PM7_LUMO_Energy_ev	-3.382
PM7_COSMO_Area_square_ang	576.1
PM7_COSMO_Volue_cubic_ang	859.71
PM7_Electron_Affinity_ev	3.382
PM7_Ionization_Energy_ev	10.732
PM7_Energy_Gap_ev	7.35
PM7_Global_Hardness_ev	3.675
PM7_Global_Softness_ev	0.272108843537415
PM7_Chemical_Potential_ev	-7.057
PM7_Electronigativity_ev	7.057
PM7_Back_Donation_Energy_ev	-0.91875
PM7_Electrophilicity_ev	6.775680136054421
OPENEYE_Name	5-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetyl]oxypentyl-triphenyl-phosphonium
SMILES	c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCOC(=O)Cc4c5cc(ccc5n(c4C)C(=O)c6ccc(cc6)Cl)OC
Canonical_SMILES	COc1ccc2c(c1)c(CC(=O)OCCCCCP(c1ccccc1)(c1ccccc1)c1ccccc1)c(n2C(=O)c1ccc(cc1)Cl)C
InChI	1/C42H40ClNO4P/c1-31-38(39-29-34(47-2)25-26-40(39)44(31)42(46)32-21-23-33(43)24-22-32)30-41(45)48-27-13-6-14-28-49(35-15-7-3-8-16-35,36-17-9-4-10-18-36)37-19-11-5-12-20-37/h3-5,7-12,15-26,29H,6,13-14,27-28,30H2,1-2H3/q+1
InChI_3D	1S/C42H41ClNO4P/c1-31-38(39-29-34(47-2)25-26-40(39)44(31)42(46)32-21-23-33(43)24-22-32)30-41(45)48-27-13-6-14-28-49(35-15-7-3-8-16-35,36-17-9-4-10-18-36)37-19-11-5-12-20-37/h3-5,7-12,15-26,29,49H,6,13-14,27-28,30H2,1-2H3
AuxInfo	1/0/N:35,36,1,2,3,38,4,5,6,7,8,9,39,40,14,15,16,17,18,19,10,11,20,21,13,12,41,42,22,37,32,24,31,27,28,29,30,25,23,26,34,33,49,43,45,44,46,47,48/E:(3,4,5)(7,8,9,10,11,12)(15,16,17,18,19,20)(21,22)(23,24)(35,36,37)/CRV:49+1/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOP+ClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;;;d12;s4;d5;s6;d7;s8;d9;d10;s11;;s22;s10d11;s23;s12d23;s13d22;d14s15;d16s17;d18s19;s20d21;d25;s24;;s32;;s25s34;;s38;s38;s39;s40;s26s32s33;d33;d34;s27s36;s34s41;s28s29s30s42;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;/rC:7.3056,-11.7054,0;2.5673,-9.2909,0;9.7201,-6.9672,0;6.3268,-11.5003,0;7.9769,-10.9643,0;2.7724,-8.3121,0;3.3085,-9.9622,0;9.515,-7.9459,0;8.9789,-6.2958,0;2.8772,4.6746,0;1.5879,3.5136,0;.868,1.5138,0;0,1.0058,0;6.0162,-10.5443,0;7.6663,-10.0082,0;3.7284,-8.0015,0;4.2645,-9.6517,0;8.559,-8.2565,0;8.0229,-6.6064,0;2.2046,5.4216,0;.9152,4.2606,0;.868,-.4978,0;1.736,-.0012,0;2.5654,3.7244,0;2.6938,-.3125,0;1.736,1.0058,0;;6.6844,-9.7934,0;4.4793,-8.6697,0;7.8081,-7.5883,0;1.2202,5.2184,0;3.2858,.5023,0;3.2346,2.9813,0;3.3117,-2.2146,0;4.2858,.5024,0;-.8639,-1.5013,0;3.0028,-1.2636,0;5.2168,-5.2758,0;4.9078,-4.3247,0;5.5258,-6.2269,0;4.5988,-3.3737,0;5.8347,-7.178,0;2.6938,1.3169,0;4.2127,3.1892,0;2.6426,-2.9578,0;-.8653,-.5013,0;4.2899,-2.4226,0;6.1437,-8.129,0;.551,5.9615,0;7.46,-12.181,0;2.0918,-9.4454,0;10.1956,-6.8127,0;5.9927,-11.8724,0;8.4658,-11.0689,0;2.4004,-7.9781,0;3.2038,-10.4511,0;9.887,-8.28,0;9.0836,-5.8069,0;3.3664,4.7778,0;1.434,3.0379,0;.868,2.0138,0;-.4337,1.2545,0;5.5268,-10.4418,0;8.002,-9.6377,0;3.831,-7.5122,0;4.6351,-9.9873,0;8.4564,-8.7459,0;7.6523,-6.2707,0;2.3605,5.8967,0;.4265,4.1552,0;.8677,-.9978,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.6923,-5.1213,0;4.7413,-5.4303,0;4.4323,-4.4792,0;5.3834,-4.1703,0;6.0013,-6.0724,0;5.0502,-6.3814,0;4.1233,-3.5282,0;5.0744,-3.2192,0;6.3103,-7.0235,0;5.3592,-7.3324,0;
Duplicates	CHEMBL5185348
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185348.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185348.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185348.sdf