CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196926_s0_t1 (2539772)

Formula C₃₈H₄₄NO₉P

MW 689.74

InChIKey KPHIBDDCIUNVTK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 49

Number_Rings 4

Number_Bonds 96

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 8.76

logP 8.3071

PSA 120.92

MR 191.38

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -320.10613

PM7_Total_Energy_ev -8280.66161

PM7_Electronic_Energy_ev -97531.68558

PM7_Dipole_Debye 5.55786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.648

PM7_LUMO_Energy_ev -0.463

PM7_COSMO_Area_square_ang 593.48

PM7_COSMO_Volue_cubic_ang 871.86

PM7_Electron_Affinity_ev 0.463

PM7_Ionization_Energy_ev 8.648

PM7_Energy_Gap_ev 8.185

PM7_Global_Hardness_ev 4.0925

PM7_Global_Softness_ev 0.24434941967012827

PM7_Chemical_Potential_ev -4.5555

PM7_Electronigativity_ev 4.5555

PM7_Back_Donation_Energy_ev -1.023125

PM7_Electrophilicity_ev 2.5354404703726328

OPENEYE_Name [2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] 2-[4-[(~{E})-[diethoxyphosphoryl(o-tolyl)methylene]amino]phenyl]acetate

SMILES c1ccc(c(c1)C)C(=Nc2ccc(cc2)CC(=O)Oc3cc(ccc3OC)CCc4cc(c(c(c4)OC)OC)OC)P(=O)(OCC)OCC

Canonical_SMILES CCOP(=O)(/C(=N/c1ccc(cc1)CC(=O)Oc1cc(CCc2cc(OC)c(c(c2)OC)OC)ccc1OC)/c1ccccc1C)OCC

InChI 1/C38H44NO9P/c1-8-46-49(41,47-9-2)38(31-13-11-10-12-26(31)3)39-30-19-16-28(17-20-30)25-36(40)48-33-22-27(18-21-32(33)42-4)14-15-29-23-34(43-5)37(45-7)35(24-29)44-6/h10-13,16-24H,8-9,14-15,25H2,1-7H3

InChI_3D 1S/C38H44NO9P/c1-8-46-49(41,47-9-2)38(31-13-11-10-12-26(31)3)39-30-19-16-28(17-20-30)25-36(40)48-33-22-27(18-21-32(33)42-4)14-15-29-23-34(43-5)37(45-7)35(24-29)44-6/h10-13,16-24H,8-9,14-15,25H2,1-7H3/b39-38+

AuxInfo 1/0/N:29,30,28,31,32,33,34,36,37,1,2,4,5,25,26,6,7,3,8,9,10,11,12,13,35,17,14,16,15,19,18,20,21,22,23,27,24,38,39,40,41,43,44,45,46,47,48,42,49/E:(1,2)(5,6)(8,9)(16,17)(19,20)(23,24)(34,35)(43,44)(46,47)/rA:93nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;d6;s7;d3;;;;s3d11;d12s13;s6d7;d4;d5s17;s8d9;s10;s11d20;s12;d13;d22s23;s14;s15s25;;s17;;;;;;;s16s27;s29;s30;s18;s19w38;d27;;s21s27;s20s31;s22s32;s23s33;s24s34;s36;s37;s38d41s47s48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;/rC:;-.8675,.4975,0;-9.3278,-.375,0;.8675,.4975,0;-.8675,1.5027,0;-3.258,1.1277,0;-4.1255,2.6302,0;-2.3875,1.6303,0;-3.255,3.1328,0;-9.3307,.625,0;-7.5927,-.3749,0;-9.3358,-4.3738,0;-7.6008,-4.3763,0;-8.4632,-.8775,0;-8.4675,-3.8775,0;-4.1226,1.6302,0;.8675,1.5027,0;0,2.0104,0;-2.3816,2.6354,0;-8.4602,1.1276,0;-7.5867,.6302,0;-9.3372,-5.379,0;-7.6022,-5.3815,0;-8.4705,-5.8879,0;-8.4646,-1.8775,0;-8.4661,-2.8775,0;-5.8547,.6302,0;2.3856,2.3732,0;-.634,6.1085,0;3.0981,3.6444,0;-9.3328,3.3751,0;-11.0692,-5.3713,0;-6.7339,-6.8802,0;-9.3387,-7.3867,0;-4.9887,1.1302,0;-.134,5.2425,0;2.5981,4.5104,0;0,3.0104,0;-.866,3.5104,0;-5.8547,-.3698,0;1.366,2.6444,0;-6.7207,1.1302,0;-8.4653,2.8776,0;-10.2054,-5.8752,0;-6.7354,-5.8802,0;-8.4719,-6.8879,0;.366,4.3764,0;1.7321,4.0104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;-9.7608,-.625,0;1.3001,.2469,0;-1.3012,1.7514,0;-3.2588,.6277,0;-4.5589,2.8796,0;-1.9552,1.379,0;-3.2565,3.6328,0;-9.7641,.8744,0;-7.1604,-.6262,0;-9.768,-4.1225,0;-7.1677,-4.1263,0;-8.9646,-1.8768,0;-7.9646,-1.8783,0;-8.9661,-2.8768,0;-7.9661,-2.8783,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-1.067,5.8585,0;-.201,6.3585,0;-.884,6.5415,0;2.6651,3.3944,0;3.5311,3.8944,0;3.3481,3.2114,0;-9.5815,2.9413,0;-9.0841,3.8088,0;-9.7666,3.6238,0;-10.8173,-4.9394,0;-11.3212,-5.8033,0;-11.5012,-5.1194,0;-7.2339,-6.8809,0;-6.2339,-6.8794,0;-6.7332,-7.3802,0;-9.588,-6.9533,0;-9.0893,-7.82,0;-9.772,-7.636,0;-5.2387,1.5632,0;-4.7387,.6972,0;-.567,4.9925,0;.299,5.4925,0;3.0311,4.7604,0;2.3481,4.9434,0;

Duplicates CHEMBL5196926_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196926_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196926_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196926_s0_t1.sdf

Formula	C₃₈H₄₄NO₉P
MW	689.74
InChIKey	KPHIBDDCIUNVTK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	49
Number_Rings	4
Number_Bonds	96
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	8.76
logP	8.3071
PSA	120.92
MR	191.38
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-320.10613
PM7_Total_Energy_ev	-8280.66161
PM7_Electronic_Energy_ev	-97531.68558
PM7_Dipole_Debye	5.55786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.648
PM7_LUMO_Energy_ev	-0.463
PM7_COSMO_Area_square_ang	593.48
PM7_COSMO_Volue_cubic_ang	871.86
PM7_Electron_Affinity_ev	0.463
PM7_Ionization_Energy_ev	8.648
PM7_Energy_Gap_ev	8.185
PM7_Global_Hardness_ev	4.0925
PM7_Global_Softness_ev	0.24434941967012827
PM7_Chemical_Potential_ev	-4.5555
PM7_Electronigativity_ev	4.5555
PM7_Back_Donation_Energy_ev	-1.023125
PM7_Electrophilicity_ev	2.5354404703726328
OPENEYE_Name	[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] 2-[4-[(~{E})-[diethoxyphosphoryl(o-tolyl)methylene]amino]phenyl]acetate
SMILES	c1ccc(c(c1)C)C(=Nc2ccc(cc2)CC(=O)Oc3cc(ccc3OC)CCc4cc(c(c(c4)OC)OC)OC)P(=O)(OCC)OCC
Canonical_SMILES	CCOP(=O)(/C(=N/c1ccc(cc1)CC(=O)Oc1cc(CCc2cc(OC)c(c(c2)OC)OC)ccc1OC)/c1ccccc1C)OCC
InChI	1/C38H44NO9P/c1-8-46-49(41,47-9-2)38(31-13-11-10-12-26(31)3)39-30-19-16-28(17-20-30)25-36(40)48-33-22-27(18-21-32(33)42-4)14-15-29-23-34(43-5)37(45-7)35(24-29)44-6/h10-13,16-24H,8-9,14-15,25H2,1-7H3
InChI_3D	1S/C38H44NO9P/c1-8-46-49(41,47-9-2)38(31-13-11-10-12-26(31)3)39-30-19-16-28(17-20-30)25-36(40)48-33-22-27(18-21-32(33)42-4)14-15-29-23-34(43-5)37(45-7)35(24-29)44-6/h10-13,16-24H,8-9,14-15,25H2,1-7H3/b39-38+
AuxInfo	1/0/N:29,30,28,31,32,33,34,36,37,1,2,4,5,25,26,6,7,3,8,9,10,11,12,13,35,17,14,16,15,19,18,20,21,22,23,27,24,38,39,40,41,43,44,45,46,47,48,42,49/E:(1,2)(5,6)(8,9)(16,17)(19,20)(23,24)(34,35)(43,44)(46,47)/rA:93nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;d6;s7;d3;;;;s3d11;d12s13;s6d7;d4;d5s17;s8d9;s10;s11d20;s12;d13;d22s23;s14;s15s25;;s17;;;;;;;s16s27;s29;s30;s18;s19w38;d27;;s21s27;s20s31;s22s32;s23s33;s24s34;s36;s37;s38d41s47s48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;/rC:;-.8675,.4975,0;-9.3278,-.375,0;.8675,.4975,0;-.8675,1.5027,0;-3.258,1.1277,0;-4.1255,2.6302,0;-2.3875,1.6303,0;-3.255,3.1328,0;-9.3307,.625,0;-7.5927,-.3749,0;-9.3358,-4.3738,0;-7.6008,-4.3763,0;-8.4632,-.8775,0;-8.4675,-3.8775,0;-4.1226,1.6302,0;.8675,1.5027,0;0,2.0104,0;-2.3816,2.6354,0;-8.4602,1.1276,0;-7.5867,.6302,0;-9.3372,-5.379,0;-7.6022,-5.3815,0;-8.4705,-5.8879,0;-8.4646,-1.8775,0;-8.4661,-2.8775,0;-5.8547,.6302,0;2.3856,2.3732,0;-.634,6.1085,0;3.0981,3.6444,0;-9.3328,3.3751,0;-11.0692,-5.3713,0;-6.7339,-6.8802,0;-9.3387,-7.3867,0;-4.9887,1.1302,0;-.134,5.2425,0;2.5981,4.5104,0;0,3.0104,0;-.866,3.5104,0;-5.8547,-.3698,0;1.366,2.6444,0;-6.7207,1.1302,0;-8.4653,2.8776,0;-10.2054,-5.8752,0;-6.7354,-5.8802,0;-8.4719,-6.8879,0;.366,4.3764,0;1.7321,4.0104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;-9.7608,-.625,0;1.3001,.2469,0;-1.3012,1.7514,0;-3.2588,.6277,0;-4.5589,2.8796,0;-1.9552,1.379,0;-3.2565,3.6328,0;-9.7641,.8744,0;-7.1604,-.6262,0;-9.768,-4.1225,0;-7.1677,-4.1263,0;-8.9646,-1.8768,0;-7.9646,-1.8783,0;-8.9661,-2.8768,0;-7.9661,-2.8783,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-1.067,5.8585,0;-.201,6.3585,0;-.884,6.5415,0;2.6651,3.3944,0;3.5311,3.8944,0;3.3481,3.2114,0;-9.5815,2.9413,0;-9.0841,3.8088,0;-9.7666,3.6238,0;-10.8173,-4.9394,0;-11.3212,-5.8033,0;-11.5012,-5.1194,0;-7.2339,-6.8809,0;-6.2339,-6.8794,0;-6.7332,-7.3802,0;-9.588,-6.9533,0;-9.0893,-7.82,0;-9.772,-7.636,0;-5.2387,1.5632,0;-4.7387,.6972,0;-.567,4.9925,0;.299,5.4925,0;3.0311,4.7604,0;2.3481,4.9434,0;
Duplicates	CHEMBL5196926_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196926_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196926_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196926_s0_t1.sdf