CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107880 (8438)

Formula C₂₆H₂₄OP₂

MW 414.42

InChIKey JCAUAUKUBUBNSB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 8.03

logP 5.1334

PSA 40.47

MR 128.444

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.58823

PM7_Total_Energy_ev -4163.09237

PM7_Electronic_Energy_ev -35491.87739

PM7_Dipole_Debye 6.03273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.782

PM7_LUMO_Energy_ev -0.545

PM7_COSMO_Area_square_ang 412.06

PM7_COSMO_Volue_cubic_ang 512.63

PM7_Electron_Affinity_ev 0.545

PM7_Ionization_Energy_ev 8.782

PM7_Energy_Gap_ev 8.237

PM7_Global_Hardness_ev 4.1185

PM7_Global_Softness_ev 0.24280684715308973

PM7_Chemical_Potential_ev -4.6635

PM7_Electronigativity_ev 4.6635

PM7_Back_Donation_Energy_ev -1.029625

PM7_Electrophilicity_ev 2.640309851887823

OPENEYE_Name 2-diphenylphosphorylethyl(diphenyl)phosphane

SMILES c1ccc(cc1)P(c2ccccc2)CCP(=O)(c3ccccc3)c4ccccc4

Canonical_SMILES O=P(c1ccccc1)(c1ccccc1)CCP(c1ccccc1)c1ccccc1

InChI 1/C26H24OP2/c27-29(25-17-9-3-10-18-25,26-19-11-4-12-20-26)22-21-28(23-13-5-1-6-14-23)24-15-7-2-8-16-24/h1-20H,21-22H2

InChI_3D 1S/C26H24OP2/c27-29(25-17-9-3-10-18-25,26-19-11-4-12-20-26)22-21-28(23-13-5-1-6-14-23)24-15-7-2-8-16-24/h1-20H,21-22H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,25,26,21,22,23,24,27,28,29/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(23,24)(25,26)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCOPPHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;s25;;s21s22s25;s23s24s26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s26;s26;/rC:;-2.6071,5.2656,0;4.4783,2.0038,0;.7179,8.517,0;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;3.4782,2.0009,0;4.9808,2.8684,0;1.7179,8.5199,0;.2153,7.6524,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;2.9756,2.8714,0;4.4782,3.7389,0;2.2205,7.6494,0;.7179,6.7819,0;0,2.0104,0;-.866,4.2604,0;3.4731,3.7449,0;1.7231,6.7759,0;.866,4.2604,0;1.7321,4.7604,0;3.4641,5.7604,0;0,3.7604,0;2.5981,5.2604,0;0,-.5,0;-3.0401,5.5156,0;4.7283,1.5708,0;.4679,8.95,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;3.2289,1.5675,0;5.4808,2.8677,0;1.9673,8.9533,0;-.2847,7.6531,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;2.4757,2.8699,0;4.7295,4.1712,0;2.7205,7.6509,0;.4667,6.3496,0;1.116,3.8274,0;.616,4.6934,0;1.4821,5.1934,0;1.9821,4.3274,0;

Duplicates CHEMBL107880

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107880.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107880.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107880.sdf

Formula	C₂₆H₂₄OP₂
MW	414.42
InChIKey	JCAUAUKUBUBNSB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	8.03
logP	5.1334
PSA	40.47
MR	128.444
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.58823
PM7_Total_Energy_ev	-4163.09237
PM7_Electronic_Energy_ev	-35491.87739
PM7_Dipole_Debye	6.03273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.782
PM7_LUMO_Energy_ev	-0.545
PM7_COSMO_Area_square_ang	412.06
PM7_COSMO_Volue_cubic_ang	512.63
PM7_Electron_Affinity_ev	0.545
PM7_Ionization_Energy_ev	8.782
PM7_Energy_Gap_ev	8.237
PM7_Global_Hardness_ev	4.1185
PM7_Global_Softness_ev	0.24280684715308973
PM7_Chemical_Potential_ev	-4.6635
PM7_Electronigativity_ev	4.6635
PM7_Back_Donation_Energy_ev	-1.029625
PM7_Electrophilicity_ev	2.640309851887823
OPENEYE_Name	2-diphenylphosphorylethyl(diphenyl)phosphane
SMILES	c1ccc(cc1)P(c2ccccc2)CCP(=O)(c3ccccc3)c4ccccc4
Canonical_SMILES	O=P(c1ccccc1)(c1ccccc1)CCP(c1ccccc1)c1ccccc1
InChI	1/C26H24OP2/c27-29(25-17-9-3-10-18-25,26-19-11-4-12-20-26)22-21-28(23-13-5-1-6-14-23)24-15-7-2-8-16-24/h1-20H,21-22H2
InChI_3D	1S/C26H24OP2/c27-29(25-17-9-3-10-18-25,26-19-11-4-12-20-26)22-21-28(23-13-5-1-6-14-23)24-15-7-2-8-16-24/h1-20H,21-22H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,25,26,21,22,23,24,27,28,29/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(23,24)(25,26)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCOPPHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;s25;;s21s22s25;s23s24s26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s26;s26;/rC:;-2.6071,5.2656,0;4.4783,2.0038,0;.7179,8.517,0;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;3.4782,2.0009,0;4.9808,2.8684,0;1.7179,8.5199,0;.2153,7.6524,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;2.9756,2.8714,0;4.4782,3.7389,0;2.2205,7.6494,0;.7179,6.7819,0;0,2.0104,0;-.866,4.2604,0;3.4731,3.7449,0;1.7231,6.7759,0;.866,4.2604,0;1.7321,4.7604,0;3.4641,5.7604,0;0,3.7604,0;2.5981,5.2604,0;0,-.5,0;-3.0401,5.5156,0;4.7283,1.5708,0;.4679,8.95,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;3.2289,1.5675,0;5.4808,2.8677,0;1.9673,8.9533,0;-.2847,7.6531,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;2.4757,2.8699,0;4.7295,4.1712,0;2.7205,7.6509,0;.4667,6.3496,0;1.116,3.8274,0;.616,4.6934,0;1.4821,5.1934,0;1.9821,4.3274,0;
Duplicates	CHEMBL107880
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107880.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107880.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107880.sdf