CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198436_m1 (2541360)

Formula C₄₀H₄₃N₃O₂P

MW 628.77

InChIKey SIDSTNISBKBLCP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 89

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 94

Rotat_Bonds 15

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 9.82

logP 7.8669

PSA 78.44

MR 191.718

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.10869

PM7_Total_Energy_ev -6811.50275

PM7_Electronic_Energy_ev -78723.09878

PM7_Dipole_Debye 19.4602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.541

PM7_LUMO_Energy_ev -3.475

PM7_COSMO_Area_square_ang 594.12

PM7_COSMO_Volue_cubic_ang 809.81

PM7_Electron_Affinity_ev 3.475

PM7_Ionization_Energy_ev 11.541

PM7_Energy_Gap_ev 8.066

PM7_Global_Hardness_ev 4.033

PM7_Global_Softness_ev 0.24795437639474338

PM7_Chemical_Potential_ev -7.508

PM7_Electronigativity_ev 7.508

PM7_Back_Donation_Energy_ev -1.00825

PM7_Electrophilicity_ev 6.988602033225886

OPENEYE_Name 11-(2-methyl-4,9-dioxo-imidazo[4,5-g]quinolin-1-yl)undecyl-triphenyl-phosphonium

SMILES c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCCCCCCCn4c5c(nc4C)C(=O)c6c(cccn6)C5=O

Canonical_SMILES Cc1nc2c(n1CCCCCCCCCCCP(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)c1c(C2=O)nccc1

InChI 1/C40H43N3O2P/c1-31-42-37-38(39(44)35-27-20-28-41-36(35)40(37)45)43(31)29-18-7-5-3-2-4-6-8-19-30-46(32-21-12-9-13-22-32,33-23-14-10-15-24-33)34-25-16-11-17-26-34/h9-17,20-28H,2-8,18-19,29-30H2,1H3/q+1

InChI_3D 1S/C40H44N3O2P/c1-31-42-37-38(39(44)35-27-20-28-41-36(35)40(37)45)43(31)29-18-7-5-3-2-4-6-8-19-30-46(32-21-12-9-13-22-32,33-23-14-10-15-24-33)34-25-16-11-17-26-34/h9-17,20-28,46H,2-8,18-19,29-30H2,1H3

AuxInfo 1/0/N:29,30,31,32,33,34,35,36,1,2,3,4,5,6,7,8,9,37,38,10,12,13,14,15,16,17,11,18,39,40,26,20,21,22,19,23,24,25,27,28,41,42,43,44,45,46/E:(9,10,11)(12,13,14,15,16,17)(21,22,23,24,25,26)(32,33,34)/CRV:46+1/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;d10;s4;d5;s6;d7;s8;d9;s10;s11;d12s13;d14s15;d16s17;d19;;d24;;s19s25;s23s24;s26;;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;d18s23;s24d26;s25s26s39;d27;d28;s20s21s22s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;/rC:9.3067,15.2981,0;11.7194,10.5589,0;4.5675,12.8855,0;9.9778,14.5567,0;8.3279,15.0934,0;10.978,9.8879,0;11.5147,11.5378,0;5.309,13.5565,0;4.7723,11.9066,0;;.8679,.5078,0;9.6668,13.6008,0;8.0169,14.1375,0;10.0221,10.1988,0;10.5588,11.8487,0;6.2649,13.2456,0;5.7282,11.5957,0;0,-1.0057,0;1.7357,0,0;8.6848,13.3863,0;9.8076,11.1808,0;6.4793,12.2635,0;1.7371,-1.0057,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;2.6012,.5067,0;2.6037,-1.5046,0;6.0234,-.505,0;6.2874,6.0165,0;5.978,5.0655,0;6.5967,6.9674,0;5.6687,4.1146,0;6.9061,7.9184,0;5.3593,3.1636,0;7.2154,8.8693,0;5.05,2.2127,0;7.5248,9.8203,0;4.7406,1.2617,0;7.8341,10.7712,0;.8679,-1.5035,0;4.4307,-1.3199,0;4.4313,.3108,0;2.5999,1.5067,0;2.6022,-2.5046,0;8.1435,11.7222,0;9.4614,15.7736,0;12.1949,10.4042,0;4.092,13.0401,0;10.4667,14.6612,0;7.994,15.4656,0;11.0825,9.3989,0;11.8869,11.8717,0;5.2045,14.0455,0;4.4001,11.5727,0;-.4337,.2487,0;.8679,1.0078,0;10.0024,13.2301,0;7.5275,14.0352,0;9.6514,9.8633,0;10.4564,12.3381,0;6.6356,13.5811,0;5.8305,11.1062,0;-.4327,-1.2563,0;6.0236,-.005,0;6.0232,-1.005,0;6.5234,-.5052,0;5.8119,6.1712,0;6.7629,5.8618,0;6.4535,4.9109,0;5.5026,5.2202,0;6.1213,7.1221,0;7.0722,6.8128,0;6.1442,3.9599,0;5.1932,4.2693,0;6.4306,8.0731,0;7.3816,7.7637,0;5.8348,3.009,0;4.8839,3.3183,0;6.74,9.024,0;7.6909,8.7147,0;5.5255,2.058,0;4.5745,2.3674,0;7.0493,9.975,0;8.0002,9.6656,0;5.2161,1.1071,0;4.2652,1.4164,0;7.3586,10.9259,0;8.3096,10.6166,0;

Duplicates CHEMBL5198436_m1;CHEMBL5222206

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198436_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198436_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198436_m1.sdf

Formula	C₄₀H₄₃N₃O₂P
MW	628.77
InChIKey	SIDSTNISBKBLCP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	89
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	94
Rotat_Bonds	15
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	9.82
logP	7.8669
PSA	78.44
MR	191.718
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.10869
PM7_Total_Energy_ev	-6811.50275
PM7_Electronic_Energy_ev	-78723.09878
PM7_Dipole_Debye	19.4602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.541
PM7_LUMO_Energy_ev	-3.475
PM7_COSMO_Area_square_ang	594.12
PM7_COSMO_Volue_cubic_ang	809.81
PM7_Electron_Affinity_ev	3.475
PM7_Ionization_Energy_ev	11.541
PM7_Energy_Gap_ev	8.066
PM7_Global_Hardness_ev	4.033
PM7_Global_Softness_ev	0.24795437639474338
PM7_Chemical_Potential_ev	-7.508
PM7_Electronigativity_ev	7.508
PM7_Back_Donation_Energy_ev	-1.00825
PM7_Electrophilicity_ev	6.988602033225886
OPENEYE_Name	11-(2-methyl-4,9-dioxo-imidazo[4,5-g]quinolin-1-yl)undecyl-triphenyl-phosphonium
SMILES	c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCCCCCCCn4c5c(nc4C)C(=O)c6c(cccn6)C5=O
Canonical_SMILES	Cc1nc2c(n1CCCCCCCCCCCP(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)c1c(C2=O)nccc1
InChI	1/C40H43N3O2P/c1-31-42-37-38(39(44)35-27-20-28-41-36(35)40(37)45)43(31)29-18-7-5-3-2-4-6-8-19-30-46(32-21-12-9-13-22-32,33-23-14-10-15-24-33)34-25-16-11-17-26-34/h9-17,20-28H,2-8,18-19,29-30H2,1H3/q+1
InChI_3D	1S/C40H44N3O2P/c1-31-42-37-38(39(44)35-27-20-28-41-36(35)40(37)45)43(31)29-18-7-5-3-2-4-6-8-19-30-46(32-21-12-9-13-22-32,33-23-14-10-15-24-33)34-25-16-11-17-26-34/h9-17,20-28,46H,2-8,18-19,29-30H2,1H3
AuxInfo	1/0/N:29,30,31,32,33,34,35,36,1,2,3,4,5,6,7,8,9,37,38,10,12,13,14,15,16,17,11,18,39,40,26,20,21,22,19,23,24,25,27,28,41,42,43,44,45,46/E:(9,10,11)(12,13,14,15,16,17)(21,22,23,24,25,26)(32,33,34)/CRV:46+1/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;d10;s4;d5;s6;d7;s8;d9;s10;s11;d12s13;d14s15;d16s17;d19;;d24;;s19s25;s23s24;s26;;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;d18s23;s24d26;s25s26s39;d27;d28;s20s21s22s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;/rC:9.3067,15.2981,0;11.7194,10.5589,0;4.5675,12.8855,0;9.9778,14.5567,0;8.3279,15.0934,0;10.978,9.8879,0;11.5147,11.5378,0;5.309,13.5565,0;4.7723,11.9066,0;;.8679,.5078,0;9.6668,13.6008,0;8.0169,14.1375,0;10.0221,10.1988,0;10.5588,11.8487,0;6.2649,13.2456,0;5.7282,11.5957,0;0,-1.0057,0;1.7357,0,0;8.6848,13.3863,0;9.8076,11.1808,0;6.4793,12.2635,0;1.7371,-1.0057,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;2.6012,.5067,0;2.6037,-1.5046,0;6.0234,-.505,0;6.2874,6.0165,0;5.978,5.0655,0;6.5967,6.9674,0;5.6687,4.1146,0;6.9061,7.9184,0;5.3593,3.1636,0;7.2154,8.8693,0;5.05,2.2127,0;7.5248,9.8203,0;4.7406,1.2617,0;7.8341,10.7712,0;.8679,-1.5035,0;4.4307,-1.3199,0;4.4313,.3108,0;2.5999,1.5067,0;2.6022,-2.5046,0;8.1435,11.7222,0;9.4614,15.7736,0;12.1949,10.4042,0;4.092,13.0401,0;10.4667,14.6612,0;7.994,15.4656,0;11.0825,9.3989,0;11.8869,11.8717,0;5.2045,14.0455,0;4.4001,11.5727,0;-.4337,.2487,0;.8679,1.0078,0;10.0024,13.2301,0;7.5275,14.0352,0;9.6514,9.8633,0;10.4564,12.3381,0;6.6356,13.5811,0;5.8305,11.1062,0;-.4327,-1.2563,0;6.0236,-.005,0;6.0232,-1.005,0;6.5234,-.5052,0;5.8119,6.1712,0;6.7629,5.8618,0;6.4535,4.9109,0;5.5026,5.2202,0;6.1213,7.1221,0;7.0722,6.8128,0;6.1442,3.9599,0;5.1932,4.2693,0;6.4306,8.0731,0;7.3816,7.7637,0;5.8348,3.009,0;4.8839,3.3183,0;6.74,9.024,0;7.6909,8.7147,0;5.5255,2.058,0;4.5745,2.3674,0;7.0493,9.975,0;8.0002,9.6656,0;5.2161,1.1071,0;4.2652,1.4164,0;7.3586,10.9259,0;8.3096,10.6166,0;
Duplicates	CHEMBL5198436_m1;CHEMBL5222206
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198436_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198436_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198436_m1.sdf