CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188687 (102992)

Formula C₃₃H₃₇OP

MW 480.63

InChIKey MGJOVOCSKAREJA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 10.38

logP 9.4412

PSA 22.82

MR 155.506

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.07455

PM7_Total_Energy_ev -5023.06187

PM7_Electronic_Energy_ev -53877.73321

PM7_Dipole_Debye 1.78234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.193

PM7_LUMO_Energy_ev -0.766

PM7_COSMO_Area_square_ang 462

PM7_COSMO_Volue_cubic_ang 614.49

PM7_Electron_Affinity_ev 0.766

PM7_Ionization_Energy_ev 8.193

PM7_Energy_Gap_ev 7.427

PM7_Global_Hardness_ev 3.7135

PM7_Global_Softness_ev 0.26928773394371885

PM7_Chemical_Potential_ev -4.4795

PM7_Electronigativity_ev 4.4795

PM7_Back_Donation_Energy_ev -0.928375

PM7_Electrophilicity_ev 2.7017530968089405

OPENEYE_Name dicyclohexyl-[1-(2-methoxy-1-naphthyl)-2-naphthyl]phosphane

SMILES c1ccc2c(c1)ccc(c2c3c4ccccc4ccc3P(C5CCCCC5)C6CCCCC6)OC

Canonical_SMILES COc1ccc2c(c1c1c(ccc3c1cccc3)P(C1CCCCC1)C1CCCCC1)cccc2

InChI 1/C33H37OP/c1-34-30-22-20-24-12-8-10-18-28(24)32(30)33-29-19-11-9-13-25(29)21-23-31(33)35(26-14-4-2-5-15-26)27-16-6-3-7-17-27/h8-13,18-23,26-27H,2-7,14-17H2,1H3

InChI_3D 1S/C33H37OP/c1-34-30-22-20-24-12-8-10-18-28(24)32(30)33-29-19-11-9-13-25(29)21-23-31(33)35(26-14-4-2-5-15-26)27-16-6-3-7-17-27/h8-13,18-23,26-27H,2-7,14-17H2,1H3

AuxInfo 1/0/N:33,21,22,23,24,25,26,1,2,3,4,5,6,27,28,29,30,7,8,9,10,11,12,13,14,31,32,15,16,19,20,17,18,34,35/E:(2,3)(4,5,6,7)(14,15,16,17)(26,27)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;d10;d5s9;d6s10;d7s13;d8s14;s15;s16s17;s11d17;s12d18;;;s21;s21;s22;s22;s23;s24;s25;s26;s27s28;s29s30;;s19s33;s20s31s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s33;s33;/rC:;-.0127,4.7609,0;0,1.0057,0;-.0073,3.7552,0;.8679,-.4978,0;.8525,5.2633,0;.8679,1.5135,0;.8633,3.252,0;2.6038,-.4989,0;2.5884,5.2737,0;3.4748,.0022,0;3.462,4.7772,0;1.7371,0,0;1.7244,4.7702,0;1.7358,1.0057,0;1.7284,3.7645,0;2.6012,1.5124,0;2.5965,3.2624,0;3.4735,1.0079,0;3.4661,3.7715,0;6.298,-.3766,0;7.1714,5.6809,0;6.6362,.5645,0;5.315,-.5601,0;6.1873,5.5032,0;7.8218,4.9212,0;5.9846,1.3299,0;4.6634,.2054,0;5.8502,4.5562,0;7.4847,3.9743,0;4.995,1.1543,0;6.4972,3.7869,0;5.2056,1.0084,0;4.3394,1.5081,0;4.9861,2.9042,0;-.4327,-.2506,0;-.4467,5.0092,0;-.4337,1.2544,0;-.4397,3.5041,0;.8677,-.9978,0;.8497,5.7633,0;.8679,2.0135,0;.8659,2.752,0;2.6037,-.9989,0;2.5856,5.7737,0;3.9078,-.2478,0;3.8937,5.0296,0;6.302,-.8766,0;6.791,-.4605,0;7.6024,5.9343,0;6.9976,6.1497,0;7.0705,.3167,0;6.9552,.9495,0;4.884,-.8135,0;5.4902,-1.0284,0;6.1848,6.0031,0;5.6944,5.587,0;8.2568,4.6747,0;8.1398,5.3071,0;6.4164,1.5821,0;5.8122,1.7993,0;4.2277,.4506,0;4.3455,-.1805,0;5.4159,4.804,0;5.53,4.1722,0;7.4902,3.4743,0;7.9779,3.8919,0;4.5018,1.2367,0;6.6724,3.3186,0;5.4554,1.4414,0;4.9557,.5753,0;5.6386,.7585,0;

Duplicates ChEBI188687

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188687.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188687.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188687.sdf

Formula	C₃₃H₃₇OP
MW	480.63
InChIKey	MGJOVOCSKAREJA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	10.38
logP	9.4412
PSA	22.82
MR	155.506
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.07455
PM7_Total_Energy_ev	-5023.06187
PM7_Electronic_Energy_ev	-53877.73321
PM7_Dipole_Debye	1.78234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.193
PM7_LUMO_Energy_ev	-0.766
PM7_COSMO_Area_square_ang	462
PM7_COSMO_Volue_cubic_ang	614.49
PM7_Electron_Affinity_ev	0.766
PM7_Ionization_Energy_ev	8.193
PM7_Energy_Gap_ev	7.427
PM7_Global_Hardness_ev	3.7135
PM7_Global_Softness_ev	0.26928773394371885
PM7_Chemical_Potential_ev	-4.4795
PM7_Electronigativity_ev	4.4795
PM7_Back_Donation_Energy_ev	-0.928375
PM7_Electrophilicity_ev	2.7017530968089405
OPENEYE_Name	dicyclohexyl-[1-(2-methoxy-1-naphthyl)-2-naphthyl]phosphane
SMILES	c1ccc2c(c1)ccc(c2c3c4ccccc4ccc3P(C5CCCCC5)C6CCCCC6)OC
Canonical_SMILES	COc1ccc2c(c1c1c(ccc3c1cccc3)P(C1CCCCC1)C1CCCCC1)cccc2
InChI	1/C33H37OP/c1-34-30-22-20-24-12-8-10-18-28(24)32(30)33-29-19-11-9-13-25(29)21-23-31(33)35(26-14-4-2-5-15-26)27-16-6-3-7-17-27/h8-13,18-23,26-27H,2-7,14-17H2,1H3
InChI_3D	1S/C33H37OP/c1-34-30-22-20-24-12-8-10-18-28(24)32(30)33-29-19-11-9-13-25(29)21-23-31(33)35(26-14-4-2-5-15-26)27-16-6-3-7-17-27/h8-13,18-23,26-27H,2-7,14-17H2,1H3
AuxInfo	1/0/N:33,21,22,23,24,25,26,1,2,3,4,5,6,27,28,29,30,7,8,9,10,11,12,13,14,31,32,15,16,19,20,17,18,34,35/E:(2,3)(4,5,6,7)(14,15,16,17)(26,27)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;d10;d5s9;d6s10;d7s13;d8s14;s15;s16s17;s11d17;s12d18;;;s21;s21;s22;s22;s23;s24;s25;s26;s27s28;s29s30;;s19s33;s20s31s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s33;s33;/rC:;-.0127,4.7609,0;0,1.0057,0;-.0073,3.7552,0;.8679,-.4978,0;.8525,5.2633,0;.8679,1.5135,0;.8633,3.252,0;2.6038,-.4989,0;2.5884,5.2737,0;3.4748,.0022,0;3.462,4.7772,0;1.7371,0,0;1.7244,4.7702,0;1.7358,1.0057,0;1.7284,3.7645,0;2.6012,1.5124,0;2.5965,3.2624,0;3.4735,1.0079,0;3.4661,3.7715,0;6.298,-.3766,0;7.1714,5.6809,0;6.6362,.5645,0;5.315,-.5601,0;6.1873,5.5032,0;7.8218,4.9212,0;5.9846,1.3299,0;4.6634,.2054,0;5.8502,4.5562,0;7.4847,3.9743,0;4.995,1.1543,0;6.4972,3.7869,0;5.2056,1.0084,0;4.3394,1.5081,0;4.9861,2.9042,0;-.4327,-.2506,0;-.4467,5.0092,0;-.4337,1.2544,0;-.4397,3.5041,0;.8677,-.9978,0;.8497,5.7633,0;.8679,2.0135,0;.8659,2.752,0;2.6037,-.9989,0;2.5856,5.7737,0;3.9078,-.2478,0;3.8937,5.0296,0;6.302,-.8766,0;6.791,-.4605,0;7.6024,5.9343,0;6.9976,6.1497,0;7.0705,.3167,0;6.9552,.9495,0;4.884,-.8135,0;5.4902,-1.0284,0;6.1848,6.0031,0;5.6944,5.587,0;8.2568,4.6747,0;8.1398,5.3071,0;6.4164,1.5821,0;5.8122,1.7993,0;4.2277,.4506,0;4.3455,-.1805,0;5.4159,4.804,0;5.53,4.1722,0;7.4902,3.4743,0;7.9779,3.8919,0;4.5018,1.2367,0;6.6724,3.3186,0;5.4554,1.4414,0;4.9557,.5753,0;5.6386,.7585,0;
Duplicates	ChEBI188687
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188687.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188687.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188687.sdf