CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190944_m2 (2533207)

Formula C₃₉H₃₇NO₃P

MW 598.7

InChIKey NQFRENVMUQOISQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 9.36

logP 6.8767

PSA 69.73

MR 183.17

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.17645

PM7_Total_Energy_ev -6530.78412

PM7_Electronic_Energy_ev -75360.12696

PM7_Dipole_Debye 14.37689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.364

PM7_LUMO_Energy_ev -3.793

PM7_COSMO_Area_square_ang 509.81

PM7_COSMO_Volue_cubic_ang 766.21

PM7_Electron_Affinity_ev 3.793

PM7_Ionization_Energy_ev 11.364

PM7_Energy_Gap_ev 7.571

PM7_Global_Hardness_ev 3.7855

PM7_Global_Softness_ev 0.2641658961828028

PM7_Chemical_Potential_ev -7.5785

PM7_Electronigativity_ev 7.5785

PM7_Back_Donation_Energy_ev -0.946375

PM7_Electrophilicity_ev 7.58600742966583

OPENEYE_Name 7-(4-methyl-2,5,10-trioxo-benzo[g]quinolin-1-yl)heptyl-triphenyl-phosphonium

SMILES c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCCCn4c5c(c(cc4=O)C)C(=O)c6ccccc6C5=O

Canonical_SMILES O=C1c2ccccc2C(=O)c2c1n(CCCCCCCP(c1ccccc1)(c1ccccc1)c1ccccc1)c(=O)cc2C

InChI 1/C39H37NO3P/c1-29-28-35(41)40(37-36(29)38(42)33-24-14-15-25-34(33)39(37)43)26-16-3-2-4-17-27-44(30-18-8-5-9-19-30,31-20-10-6-11-21-31)32-22-12-7-13-23-32/h5-15,18-25,28H,2-4,16-17,26-27H2,1H3/q+1

InChI_3D 1S/C39H38NO3P/c1-29-28-35(41)40(37-36(29)38(42)33-24-14-15-25-34(33)39(37)43)26-16-3-2-4-17-27-44(30-18-8-5-9-19-30,31-20-10-6-11-21-31)32-22-12-7-13-23-32/h5-15,18-25,28,44H,2-4,16-17,26-27H2,1H3

AuxInfo 1/0/N:32,33,34,35,1,2,3,6,7,8,9,10,11,4,5,36,37,14,15,16,17,18,19,12,13,38,39,25,29,22,23,24,20,21,31,28,30,26,27,40,43,41,42,44/E:(5,6,7)(8,9,10,11,12,13)(18,19,20,21,22,23)(30,31,32)/CRV:44+1/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s1;d2;s2;d3;s3;s4;s5;s6;d7;s8;d9;s10;d11;d12;d13s20;d14s15;d16s17;d18s19;;s20;s21;s26;d25s28;s27d28;s25;s29;;s33;s33;s34;s35;s36;s37;s30s31s38;d26;d27;d31;s22s23s24s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s25;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;/rC:4.3212,13.2753,0;8.0881,9.5214,0;.5673,9.5084,0;;0,1.0056,0;5.1895,12.7793,0;3.4545,12.7763,0;7.5921,8.653,0;7.5891,10.388,0;1.0633,10.3767,0;1.0663,8.6417,0;.8679,-.4978,0;.8679,1.5134,0;5.1913,11.7741,0;3.4563,11.7711,0;6.5869,8.6513,0;6.5839,10.3863,0;2.0685,10.3785,0;2.0715,8.6435,0;1.7371,0,0;1.7358,1.0056,0;4.3246,11.2649,0;6.0777,9.5179,0;2.5777,9.5119,0;5.2158,.0003,0;2.6038,-.4989,0;2.6012,1.5123,0;3.4738,-.0003,0;4.3422,-.5013,0;3.4735,1.0078,0;5.2154,1.0084,0;4.3412,-1.5013,0;4.3346,5.5149,0;4.3363,4.5149,0;4.3329,6.5149,0;4.338,3.5149,0;4.3311,7.5149,0;4.3398,2.5149,0;4.3294,8.5149,0;4.3415,1.5149,0;2.6028,-1.4989,0;2.5985,2.5123,0;6.0817,1.5078,0;4.3277,9.5149,0;4.3203,13.7753,0;8.5881,9.5223,0;.0673,9.5075,0;-.4327,-.2506,0;-.4337,1.2543,0;5.6217,13.0307,0;3.0214,13.0262,0;7.8434,8.2208,0;7.8389,10.8211,0;.8119,10.809,0;.8164,8.2087,0;.8677,-.9978,0;.8679,2.0134,0;5.6254,11.5261,0;3.0229,11.5216,0;6.3389,8.2171,0;6.3344,10.8196,0;2.3164,10.8127,0;2.3209,8.2102,0;5.6486,-.2501,0;4.8412,-1.5018,0;3.8412,-1.5008,0;4.3407,-2.0013,0;3.8346,5.514,0;4.8346,5.5158,0;4.8363,4.5158,0;3.8363,4.514,0;3.8329,6.514,0;4.8329,6.5158,0;4.838,3.5158,0;3.838,3.514,0;3.8311,7.514,0;4.8311,7.5158,0;4.8398,2.5158,0;3.8398,2.514,0;3.8294,8.514,0;4.8294,8.5158,0;

Duplicates CHEMBL5190944_m2;CHEMBL5222336

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190944_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190944_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190944_m2.sdf

Formula	C₃₉H₃₇NO₃P
MW	598.7
InChIKey	NQFRENVMUQOISQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	9.36
logP	6.8767
PSA	69.73
MR	183.17
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.17645
PM7_Total_Energy_ev	-6530.78412
PM7_Electronic_Energy_ev	-75360.12696
PM7_Dipole_Debye	14.37689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.364
PM7_LUMO_Energy_ev	-3.793
PM7_COSMO_Area_square_ang	509.81
PM7_COSMO_Volue_cubic_ang	766.21
PM7_Electron_Affinity_ev	3.793
PM7_Ionization_Energy_ev	11.364
PM7_Energy_Gap_ev	7.571
PM7_Global_Hardness_ev	3.7855
PM7_Global_Softness_ev	0.2641658961828028
PM7_Chemical_Potential_ev	-7.5785
PM7_Electronigativity_ev	7.5785
PM7_Back_Donation_Energy_ev	-0.946375
PM7_Electrophilicity_ev	7.58600742966583
OPENEYE_Name	7-(4-methyl-2,5,10-trioxo-benzo[g]quinolin-1-yl)heptyl-triphenyl-phosphonium
SMILES	c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCCCn4c5c(c(cc4=O)C)C(=O)c6ccccc6C5=O
Canonical_SMILES	O=C1c2ccccc2C(=O)c2c1n(CCCCCCCP(c1ccccc1)(c1ccccc1)c1ccccc1)c(=O)cc2C
InChI	1/C39H37NO3P/c1-29-28-35(41)40(37-36(29)38(42)33-24-14-15-25-34(33)39(37)43)26-16-3-2-4-17-27-44(30-18-8-5-9-19-30,31-20-10-6-11-21-31)32-22-12-7-13-23-32/h5-15,18-25,28H,2-4,16-17,26-27H2,1H3/q+1
InChI_3D	1S/C39H38NO3P/c1-29-28-35(41)40(37-36(29)38(42)33-24-14-15-25-34(33)39(37)43)26-16-3-2-4-17-27-44(30-18-8-5-9-19-30,31-20-10-6-11-21-31)32-22-12-7-13-23-32/h5-15,18-25,28,44H,2-4,16-17,26-27H2,1H3
AuxInfo	1/0/N:32,33,34,35,1,2,3,6,7,8,9,10,11,4,5,36,37,14,15,16,17,18,19,12,13,38,39,25,29,22,23,24,20,21,31,28,30,26,27,40,43,41,42,44/E:(5,6,7)(8,9,10,11,12,13)(18,19,20,21,22,23)(30,31,32)/CRV:44+1/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s1;d2;s2;d3;s3;s4;s5;s6;d7;s8;d9;s10;d11;d12;d13s20;d14s15;d16s17;d18s19;;s20;s21;s26;d25s28;s27d28;s25;s29;;s33;s33;s34;s35;s36;s37;s30s31s38;d26;d27;d31;s22s23s24s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s25;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;/rC:4.3212,13.2753,0;8.0881,9.5214,0;.5673,9.5084,0;;0,1.0056,0;5.1895,12.7793,0;3.4545,12.7763,0;7.5921,8.653,0;7.5891,10.388,0;1.0633,10.3767,0;1.0663,8.6417,0;.8679,-.4978,0;.8679,1.5134,0;5.1913,11.7741,0;3.4563,11.7711,0;6.5869,8.6513,0;6.5839,10.3863,0;2.0685,10.3785,0;2.0715,8.6435,0;1.7371,0,0;1.7358,1.0056,0;4.3246,11.2649,0;6.0777,9.5179,0;2.5777,9.5119,0;5.2158,.0003,0;2.6038,-.4989,0;2.6012,1.5123,0;3.4738,-.0003,0;4.3422,-.5013,0;3.4735,1.0078,0;5.2154,1.0084,0;4.3412,-1.5013,0;4.3346,5.5149,0;4.3363,4.5149,0;4.3329,6.5149,0;4.338,3.5149,0;4.3311,7.5149,0;4.3398,2.5149,0;4.3294,8.5149,0;4.3415,1.5149,0;2.6028,-1.4989,0;2.5985,2.5123,0;6.0817,1.5078,0;4.3277,9.5149,0;4.3203,13.7753,0;8.5881,9.5223,0;.0673,9.5075,0;-.4327,-.2506,0;-.4337,1.2543,0;5.6217,13.0307,0;3.0214,13.0262,0;7.8434,8.2208,0;7.8389,10.8211,0;.8119,10.809,0;.8164,8.2087,0;.8677,-.9978,0;.8679,2.0134,0;5.6254,11.5261,0;3.0229,11.5216,0;6.3389,8.2171,0;6.3344,10.8196,0;2.3164,10.8127,0;2.3209,8.2102,0;5.6486,-.2501,0;4.8412,-1.5018,0;3.8412,-1.5008,0;4.3407,-2.0013,0;3.8346,5.514,0;4.8346,5.5158,0;4.8363,4.5158,0;3.8363,4.514,0;3.8329,6.514,0;4.8329,6.5158,0;4.838,3.5158,0;3.838,3.514,0;3.8311,7.514,0;4.8311,7.5158,0;4.8398,2.5158,0;3.8398,2.514,0;3.8294,8.514,0;4.8294,8.5158,0;
Duplicates	CHEMBL5190944_m2;CHEMBL5222336
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190944_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190944_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190944_m2.sdf