CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30669 (8911)

Formula C₂₆H₂₄P₂

MW 398.42

InChIKey QFMZQPDHXULLKC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 7.8

logP 5.2522

PSA 27.18

MR 127.758

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.52335

PM7_Total_Energy_ev -3866.95725

PM7_Electronic_Energy_ev -32854.06507

PM7_Dipole_Debye 5.68739

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.852

PM7_LUMO_Energy_ev -0.558

PM7_COSMO_Area_square_ang 406.71

PM7_COSMO_Volue_cubic_ang 504.47

PM7_Electron_Affinity_ev 0.558

PM7_Ionization_Energy_ev 8.852

PM7_Energy_Gap_ev 8.294

PM7_Global_Hardness_ev 4.147

PM7_Global_Softness_ev 0.24113817217265493

PM7_Chemical_Potential_ev -4.705

PM7_Electronigativity_ev 4.705

PM7_Back_Donation_Energy_ev -1.03675

PM7_Electrophilicity_ev 2.669040872920183

OPENEYE_Name 2-diphenylphosphanylethyl(diphenyl)phosphane

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

Canonical_SMILES c1ccc(cc1)P(c1ccccc1)CCP(c1ccccc1)c1ccccc1

InChI 1/C26H24P2/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2

InChI_3D 1S/C26H24P2/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/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/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20)(21,22)(23,24,25,26)(27,28)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCPPHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;s25;s21s22s25;s23s24s26;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;2.5981,9.0208,0;5.2052,3.7552,0;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;3.4656,8.5233,0;1.7306,8.5233,0;4.3406,3.2527,0;5.2081,4.7552,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;3.4656,7.5181,0;1.7306,7.5181,0;3.47,3.7553,0;4.3375,5.2578,0;0,2.0104,0;-.866,4.2604,0;2.5981,7.0104,0;3.4641,4.7604,0;.866,4.2604,0;1.7321,4.7604,0;0,3.7604,0;2.5981,5.2604,0;0,-.5,0;-3.0401,5.5156,0;2.5981,9.5208,0;5.6382,3.5052,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;3.8982,8.7739,0;1.2979,8.7739,0;4.3413,2.7527,0;5.6414,5.0046,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;3.8993,7.2694,0;1.2968,7.2694,0;3.0378,3.504,0;4.339,5.7578,0;1.116,3.8274,0;.616,4.6934,0;1.4821,5.1934,0;1.9821,4.3274,0;

Duplicates ChEBI30669

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30669.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30669.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30669.sdf

Formula	C₂₆H₂₄P₂
MW	398.42
InChIKey	QFMZQPDHXULLKC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	7.8
logP	5.2522
PSA	27.18
MR	127.758
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.52335
PM7_Total_Energy_ev	-3866.95725
PM7_Electronic_Energy_ev	-32854.06507
PM7_Dipole_Debye	5.68739
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.852
PM7_LUMO_Energy_ev	-0.558
PM7_COSMO_Area_square_ang	406.71
PM7_COSMO_Volue_cubic_ang	504.47
PM7_Electron_Affinity_ev	0.558
PM7_Ionization_Energy_ev	8.852
PM7_Energy_Gap_ev	8.294
PM7_Global_Hardness_ev	4.147
PM7_Global_Softness_ev	0.24113817217265493
PM7_Chemical_Potential_ev	-4.705
PM7_Electronigativity_ev	4.705
PM7_Back_Donation_Energy_ev	-1.03675
PM7_Electrophilicity_ev	2.669040872920183
OPENEYE_Name	2-diphenylphosphanylethyl(diphenyl)phosphane
SMILES	c1ccc(cc1)P(c2ccccc2)CCP(c3ccccc3)c4ccccc4
Canonical_SMILES	c1ccc(cc1)P(c1ccccc1)CCP(c1ccccc1)c1ccccc1
InChI	1/C26H24P2/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2
InChI_3D	1S/C26H24P2/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/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/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20)(21,22)(23,24,25,26)(27,28)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCCPPHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;s25;s21s22s25;s23s24s26;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;2.5981,9.0208,0;5.2052,3.7552,0;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;3.4656,8.5233,0;1.7306,8.5233,0;4.3406,3.2527,0;5.2081,4.7552,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;3.4656,7.5181,0;1.7306,7.5181,0;3.47,3.7553,0;4.3375,5.2578,0;0,2.0104,0;-.866,4.2604,0;2.5981,7.0104,0;3.4641,4.7604,0;.866,4.2604,0;1.7321,4.7604,0;0,3.7604,0;2.5981,5.2604,0;0,-.5,0;-3.0401,5.5156,0;2.5981,9.5208,0;5.6382,3.5052,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;3.8982,8.7739,0;1.2979,8.7739,0;4.3413,2.7527,0;5.6414,5.0046,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;3.8993,7.2694,0;1.2968,7.2694,0;3.0378,3.504,0;4.339,5.7578,0;1.116,3.8274,0;.616,4.6934,0;1.4821,5.1934,0;1.9821,4.3274,0;
Duplicates	ChEBI30669
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30669.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30669.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30669.sdf