CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178628 (94736)

Formula C₂₆H₄₃O₄P

MW 450.6

InChIKey RIPZEXCMHPWQRJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.85

logP 7.0588

PSA 65.57

MR 131.067

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.96638

PM7_Total_Energy_ev -5132.60362

PM7_Electronic_Energy_ev -47128.80012

PM7_Dipole_Debye 3.37395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.472

PM7_LUMO_Energy_ev 0.058

PM7_COSMO_Area_square_ang 486.26

PM7_COSMO_Volue_cubic_ang 593.95

PM7_Electron_Affinity_ev -0.058

PM7_Ionization_Energy_ev 8.472

PM7_Energy_Gap_ev 8.53

PM7_Global_Hardness_ev 4.265

PM7_Global_Softness_ev 0.23446658851113716

PM7_Chemical_Potential_ev -4.207

PM7_Electronigativity_ev 4.207

PM7_Back_Donation_Energy_ev -1.06625

PM7_Electrophilicity_ev 2.0748943728018756

OPENEYE_Name (1~{S},3~{Z})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R})-4-dimethoxyphosphoryl-1-methyl-butyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol

SMILES C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCCP(=O)(OC)OC)C)CC(CC1)O

Canonical_SMILES COP(=O)(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)CCC1=C)C)OC

InChI 1/C26H43O4P/c1-19-10-13-23(27)18-22(19)12-11-21-9-6-16-26(3)24(14-15-25(21)26)20(2)8-7-17-31(28,29-4)30-5/h11-12,20,23-25,27H,1,6-10,13-18H2,2-5H3

InChI_3D 1S/C26H43O4P/c1-19-10-13-23(27)18-22(19)12-11-21-9-6-16-26(3)24(14-15-25(21)26)20(2)8-7-17-31(28,29-4)30-5/h11-12,20,23-25,27H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,26-/m1/s1

AuxInfo 1/0/N:4,20,19,21,22,11,23,24,9,7,6,5,10,13,12,14,25,8,1,26,3,2,17,16,15,18,28,27,29,30,31/E:(4,5)(29,30)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s1;s2;s3;s7;s9;;s12;s11;s3s12;s13;s8s10;s14s15s16;s18;;;;;s23;s23;s16s20s24;;s17;s21;s22;s25d27s29s30;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;/rC:2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;2.6014,-4.5002,0;.8625,-3.5018,0;;1.7314,-5.0035,0;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;3.2007,2.637,0;2.4877,6.698,0;-.1528,7.7119,0;1.4738,4.0575,0;1.8805,3.144,0;1.0672,4.9711,0;2.2871,2.2304,0;-.2531,5.4781,0;-.8656,-4.2011,0;1.5741,6.2914,0;.2539,6.7983,0;.6605,5.8847,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;2.7733,-4.9697,0;3.0936,-4.412,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;1.4118,-5.3881,0;2.0539,-5.3856,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;1.3035,.2496,0;3.1268,1.5668,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.9974,3.0938,0;3.4041,2.1802,0;3.6575,2.8404,0;2.2844,7.1548,0;2.691,6.2412,0;2.9445,6.9013,0;-.6096,7.5085,0;.304,7.9152,0;-.3561,8.1687,0;1.017,3.8542,0;1.9306,4.2609,0;2.3373,3.3473,0;1.4237,2.9406,0;.6104,4.7678,0;1.524,5.1745,0;1.8304,2.0271,0;-1.1874,-4.5838,0;

Duplicates ChEBI178628

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178628.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178628.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178628.sdf

Formula	C₂₆H₄₃O₄P
MW	450.6
InChIKey	RIPZEXCMHPWQRJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.85
logP	7.0588
PSA	65.57
MR	131.067
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.96638
PM7_Total_Energy_ev	-5132.60362
PM7_Electronic_Energy_ev	-47128.80012
PM7_Dipole_Debye	3.37395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.472
PM7_LUMO_Energy_ev	0.058
PM7_COSMO_Area_square_ang	486.26
PM7_COSMO_Volue_cubic_ang	593.95
PM7_Electron_Affinity_ev	-0.058
PM7_Ionization_Energy_ev	8.472
PM7_Energy_Gap_ev	8.53
PM7_Global_Hardness_ev	4.265
PM7_Global_Softness_ev	0.23446658851113716
PM7_Chemical_Potential_ev	-4.207
PM7_Electronigativity_ev	4.207
PM7_Back_Donation_Energy_ev	-1.06625
PM7_Electrophilicity_ev	2.0748943728018756
OPENEYE_Name	(1~{S},3~{Z})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R})-4-dimethoxyphosphoryl-1-methyl-butyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol
SMILES	C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCCP(=O)(OC)OC)C)CC(CC1)O
Canonical_SMILES	COP(=O)(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)CCC1=C)C)OC
InChI	1/C26H43O4P/c1-19-10-13-23(27)18-22(19)12-11-21-9-6-16-26(3)24(14-15-25(21)26)20(2)8-7-17-31(28,29-4)30-5/h11-12,20,23-25,27H,1,6-10,13-18H2,2-5H3
InChI_3D	1S/C26H43O4P/c1-19-10-13-23(27)18-22(19)12-11-21-9-6-16-26(3)24(14-15-25(21)26)20(2)8-7-17-31(28,29-4)30-5/h11-12,20,23-25,27H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,26-/m1/s1
AuxInfo	1/0/N:4,20,19,21,22,11,23,24,9,7,6,5,10,13,12,14,25,8,1,26,3,2,17,16,15,18,28,27,29,30,31/E:(4,5)(29,30)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s1;s2;s3;s7;s9;;s12;s11;s3s12;s13;s8s10;s14s15s16;s18;;;;;s23;s23;s16s20s24;;s17;s21;s22;s25d27s29s30;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;/rC:2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;2.6014,-4.5002,0;.8625,-3.5018,0;;1.7314,-5.0035,0;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;3.2007,2.637,0;2.4877,6.698,0;-.1528,7.7119,0;1.4738,4.0575,0;1.8805,3.144,0;1.0672,4.9711,0;2.2871,2.2304,0;-.2531,5.4781,0;-.8656,-4.2011,0;1.5741,6.2914,0;.2539,6.7983,0;.6605,5.8847,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;2.7733,-4.9697,0;3.0936,-4.412,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;1.4118,-5.3881,0;2.0539,-5.3856,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;1.3035,.2496,0;3.1268,1.5668,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.9974,3.0938,0;3.4041,2.1802,0;3.6575,2.8404,0;2.2844,7.1548,0;2.691,6.2412,0;2.9445,6.9013,0;-.6096,7.5085,0;.304,7.9152,0;-.3561,8.1687,0;1.017,3.8542,0;1.9306,4.2609,0;2.3373,3.3473,0;1.4237,2.9406,0;.6104,4.7678,0;1.524,5.1745,0;1.8304,2.0271,0;-1.1874,-4.5838,0;
Duplicates	ChEBI178628
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178628.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178628.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178628.sdf