CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186416_m2 (2528268)

Formula C₃₇H₆₀N₂O₂P

MW 595.87

InChIKey AUZQYJXADZIMTM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 102

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 104

Rotat_Bonds 23

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 11.32

logP 10.6759

PSA 65.55

MR 186.164

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.7541

PM7_Total_Energy_ev -6489.19151

PM7_Electronic_Energy_ev -78650.6927

PM7_Dipole_Debye 11.60324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.944

PM7_LUMO_Energy_ev -3.577

PM7_COSMO_Area_square_ang 611.86

PM7_COSMO_Volue_cubic_ang 846.6

PM7_Electron_Affinity_ev 3.577

PM7_Ionization_Energy_ev 11.944

PM7_Energy_Gap_ev 8.367

PM7_Global_Hardness_ev 4.1835

PM7_Global_Softness_ev 0.2390343014222541

PM7_Chemical_Potential_ev -7.7605

PM7_Electronigativity_ev 7.7605

PM7_Back_Donation_Energy_ev -1.045875

PM7_Electrophilicity_ev 7.19796345763117

OPENEYE_Name trihexyl-[7-(2-methyl-4,9-dioxo-benzo[f]benzimidazol-3-yl)heptyl]phosphonium

SMILES c1ccc2c(c1)C(=O)c3c(n(c(n3)C)CCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC)C2=O

Canonical_SMILES CCCCCCP(CCCCCC)(CCCCCC)CCCCCCCn1c(C)nc2c1C(=O)c1ccccc1C2=O

InChI 1/C37H60N2O2P/c1-5-8-11-20-27-42(28-21-12-9-6-2,29-22-13-10-7-3)30-23-16-14-15-19-26-39-31(4)38-34-35(39)37(41)33-25-18-17-24-32(33)36(34)40/h17-18,24-25H,5-16,19-23,26-30H2,1-4H3/q+1

InChI_3D 1S/C37H61N2O2P/c1-5-8-11-20-27-42(28-21-12-9-6-2,29-22-13-10-7-3)30-23-16-14-15-19-26-39-31(4)38-34-35(39)37(41)33-25-18-17-24-32(33)36(34)40/h17-18,24-25,42H,5-16,19-23,26-30H2,1-4H3

AuxInfo 1/0/N:13,14,15,12,16,17,18,19,20,21,24,25,26,22,23,27,1,2,28,29,30,31,32,3,4,33,34,35,36,37,9,5,6,7,8,10,11,38,39,40,41,42/E:(1,2,3)(5,6,7)(8,9,10)(11,12,13)(20,21,22)(27,28,29)/CRV:42+1/rA:102nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s5s7;s6s8;s9;;;;s13;s14;s15;s16;s17;s18;;s22;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s7d9;s8s9s33;d10;d11;s34s35s36s37;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7357,1.0057,0;3.4722,-.0024,0;3.4726,1.0054,0;5.0234,.501,0;2.6037,-.4989,0;2.6012,1.5124,0;6.0234,.5007,0;8.7622,14.6298,0;1.2004,10.7802,0;12.6118,7.068,0;8.4528,13.6788,0;2.1513,10.4708,0;11.6608,7.3773,0;8.1435,12.7279,0;3.1023,10.1615,0;10.7099,7.6867,0;5.6687,5.1203,0;5.3593,4.1693,0;7.8341,11.7769,0;4.0532,9.8521,0;9.7589,7.996,0;5.978,6.0712,0;5.05,3.2184,0;7.5248,10.826,0;5.0042,9.5428,0;8.808,8.3054,0;6.2874,7.0222,0;4.7406,2.2674,0;7.2154,9.875,0;5.9551,9.2334,0;7.857,8.6147,0;6.5967,7.9731,0;4.4307,-.3142,0;4.4313,1.3165,0;2.6022,-1.4989,0;2.5999,2.5124,0;6.9061,8.9241,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;6.0236,1.0007,0;6.0232,.0007,0;6.5234,.5005,0;8.2867,14.7845,0;9.2376,14.4751,0;8.9168,15.1053,0;1.0457,10.3047,0;1.3551,11.2557,0;.7249,10.9349,0;12.7664,7.5435,0;12.4571,6.5925,0;13.0872,6.9133,0;7.9773,13.8335,0;8.9283,13.5242,0;2.306,10.9463,0;1.9967,9.9954,0;11.5062,6.9019,0;11.8155,7.8528,0;7.668,12.8826,0;8.6189,12.5732,0;3.257,10.637,0;2.9476,9.686,0;10.5552,7.2112,0;10.8646,8.1622,0;5.1932,5.275,0;6.1442,4.9656,0;4.8839,4.324,0;5.8348,4.0147,0;7.3587,11.9316,0;8.3096,11.6223,0;4.2079,10.3276,0;3.8986,9.3767,0;9.9136,8.4715,0;9.6043,7.5206,0;5.5026,6.2259,0;6.4535,5.9166,0;5.5255,3.0637,0;4.5745,3.3731,0;7.0493,10.9807,0;8.0003,10.6713,0;4.8495,9.0673,0;5.1589,10.0183,0;8.9627,8.7809,0;8.6533,7.8299,0;5.8119,7.1769,0;6.7629,6.8675,0;5.2161,2.1128,0;4.2652,2.4221,0;6.74,10.0297,0;7.6909,9.7204,0;5.8005,8.758,0;6.1098,9.7089,0;8.0117,9.0902,0;7.7024,8.1393,0;7.0722,7.8185,0;6.1213,8.1278,0;

Duplicates CHEMBL5186416_m2;CHEMBL5221933

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186416_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186416_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186416_m2.sdf

Formula	C₃₇H₆₀N₂O₂P
MW	595.87
InChIKey	AUZQYJXADZIMTM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	102
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	104
Rotat_Bonds	23
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	11.32
logP	10.6759
PSA	65.55
MR	186.164
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.7541
PM7_Total_Energy_ev	-6489.19151
PM7_Electronic_Energy_ev	-78650.6927
PM7_Dipole_Debye	11.60324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.944
PM7_LUMO_Energy_ev	-3.577
PM7_COSMO_Area_square_ang	611.86
PM7_COSMO_Volue_cubic_ang	846.6
PM7_Electron_Affinity_ev	3.577
PM7_Ionization_Energy_ev	11.944
PM7_Energy_Gap_ev	8.367
PM7_Global_Hardness_ev	4.1835
PM7_Global_Softness_ev	0.2390343014222541
PM7_Chemical_Potential_ev	-7.7605
PM7_Electronigativity_ev	7.7605
PM7_Back_Donation_Energy_ev	-1.045875
PM7_Electrophilicity_ev	7.19796345763117
OPENEYE_Name	trihexyl-[7-(2-methyl-4,9-dioxo-benzo[f]benzimidazol-3-yl)heptyl]phosphonium
SMILES	c1ccc2c(c1)C(=O)c3c(n(c(n3)C)CCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC)C2=O
Canonical_SMILES	CCCCCCP(CCCCCC)(CCCCCC)CCCCCCCn1c(C)nc2c1C(=O)c1ccccc1C2=O
InChI	1/C37H60N2O2P/c1-5-8-11-20-27-42(28-21-12-9-6-2,29-22-13-10-7-3)30-23-16-14-15-19-26-39-31(4)38-34-35(39)37(41)33-25-18-17-24-32(33)36(34)40/h17-18,24-25H,5-16,19-23,26-30H2,1-4H3/q+1
InChI_3D	1S/C37H61N2O2P/c1-5-8-11-20-27-42(28-21-12-9-6-2,29-22-13-10-7-3)30-23-16-14-15-19-26-39-31(4)38-34-35(39)37(41)33-25-18-17-24-32(33)36(34)40/h17-18,24-25,42H,5-16,19-23,26-30H2,1-4H3
AuxInfo	1/0/N:13,14,15,12,16,17,18,19,20,21,24,25,26,22,23,27,1,2,28,29,30,31,32,3,4,33,34,35,36,37,9,5,6,7,8,10,11,38,39,40,41,42/E:(1,2,3)(5,6,7)(8,9,10)(11,12,13)(20,21,22)(27,28,29)/CRV:42+1/rA:102nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s5s7;s6s8;s9;;;;s13;s14;s15;s16;s17;s18;;s22;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s7d9;s8s9s33;d10;d11;s34s35s36s37;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7357,1.0057,0;3.4722,-.0024,0;3.4726,1.0054,0;5.0234,.501,0;2.6037,-.4989,0;2.6012,1.5124,0;6.0234,.5007,0;8.7622,14.6298,0;1.2004,10.7802,0;12.6118,7.068,0;8.4528,13.6788,0;2.1513,10.4708,0;11.6608,7.3773,0;8.1435,12.7279,0;3.1023,10.1615,0;10.7099,7.6867,0;5.6687,5.1203,0;5.3593,4.1693,0;7.8341,11.7769,0;4.0532,9.8521,0;9.7589,7.996,0;5.978,6.0712,0;5.05,3.2184,0;7.5248,10.826,0;5.0042,9.5428,0;8.808,8.3054,0;6.2874,7.0222,0;4.7406,2.2674,0;7.2154,9.875,0;5.9551,9.2334,0;7.857,8.6147,0;6.5967,7.9731,0;4.4307,-.3142,0;4.4313,1.3165,0;2.6022,-1.4989,0;2.5999,2.5124,0;6.9061,8.9241,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;6.0236,1.0007,0;6.0232,.0007,0;6.5234,.5005,0;8.2867,14.7845,0;9.2376,14.4751,0;8.9168,15.1053,0;1.0457,10.3047,0;1.3551,11.2557,0;.7249,10.9349,0;12.7664,7.5435,0;12.4571,6.5925,0;13.0872,6.9133,0;7.9773,13.8335,0;8.9283,13.5242,0;2.306,10.9463,0;1.9967,9.9954,0;11.5062,6.9019,0;11.8155,7.8528,0;7.668,12.8826,0;8.6189,12.5732,0;3.257,10.637,0;2.9476,9.686,0;10.5552,7.2112,0;10.8646,8.1622,0;5.1932,5.275,0;6.1442,4.9656,0;4.8839,4.324,0;5.8348,4.0147,0;7.3587,11.9316,0;8.3096,11.6223,0;4.2079,10.3276,0;3.8986,9.3767,0;9.9136,8.4715,0;9.6043,7.5206,0;5.5026,6.2259,0;6.4535,5.9166,0;5.5255,3.0637,0;4.5745,3.3731,0;7.0493,10.9807,0;8.0003,10.6713,0;4.8495,9.0673,0;5.1589,10.0183,0;8.9627,8.7809,0;8.6533,7.8299,0;5.8119,7.1769,0;6.7629,6.8675,0;5.2161,2.1128,0;4.2652,2.4221,0;6.74,10.0297,0;7.6909,9.7204,0;5.8005,8.758,0;6.1098,9.7089,0;8.0117,9.0902,0;7.7024,8.1393,0;7.0722,7.8185,0;6.1213,8.1278,0;
Duplicates	CHEMBL5186416_m2;CHEMBL5221933
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186416_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186416_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186416_m2.sdf