CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50388_s0 (14391)

Formula C₂₀H₃₆O₇P₂

MW 450.45

InChIKey BPSHPRCHMGHBGC-HBAFCJMWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.16

logP 5.738

PSA 132.91

MR 115.54

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -449.19388

PM7_Total_Energy_ev -5366.93051

PM7_Electronic_Energy_ev -45290.63719

PM7_Dipole_Debye 2.56343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.054

PM7_LUMO_Energy_ev -1.555

PM7_COSMO_Area_square_ang 440.53

PM7_COSMO_Volue_cubic_ang 540.85

PM7_Electron_Affinity_ev 1.555

PM7_Ionization_Energy_ev 9.054

PM7_Energy_Gap_ev 7.499

PM7_Global_Hardness_ev 3.7495

PM7_Global_Softness_ev 0.26670222696359513

PM7_Chemical_Potential_ev -5.3045

PM7_Electronigativity_ev 5.3045

PM7_Back_Donation_Energy_ev -0.937375

PM7_Electrophilicity_ev 3.7521963261768234

OPENEYE_Name [(~{E})-5-[(1~{R},2~{S},8~{a}~{S})-1,2,5,5-tetramethyl-2,3,6,7,8,8~{a}-hexahydronaphthalen-1-yl]-3-methyl-pent-2-enyl] phosphono hydrogen phosphate

SMILES C1=C2C(CCCC2(C)C)C(C(C1)C)(C)CCC(=CCOP(=O)(O)OP(=O)(O)O)C

Canonical_SMILES C/C(=CCO[P@](=O)(OP(=O)(O)O)O)/CC[C@]1(C)[C@@H](C)CC=C2[C@H]1CCCC2(C)C

InChI 1/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/f/h21-22,24H

InChI_3D 1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t16-,18+,20+/m0/s1

AuxInfo 1/1/N:13,14,15,16,17,6,7,5,1,19,3,8,20,18,4,10,2,9,11,12,21,23,24,22,25,26,27,28,29/E:(3,4)(21,22,23)(24,25)/F:13,14,15,16,17,6,7,5,1,19,3,8,20,18,4,10,2,9,11,12,23,24,21,25,22,26,27,28,29/E:(3,4)(21,22)/rA:65cCCCCCCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;;s6;s6;s2s7;s5;s2s8;s9s10;s4;s10;s11;s11;s12;s3;s4;s12s19;;;;;;s18;;d21s23s24s27;d22s25s26s27;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;s25;/rC:-2.6069,-.5,0;-1.7377,-.0022,0;-.5311,5.3197,0;-.1909,4.3793,0;-3.4748,-.0022,0;-.0013,1.0057,0;-.8736,1.5102,0;;-1.739,1.0035,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,1.5113,0;.7936,4.2038,0;-5.1976,.6963,0;.2531,-1.8423,0;-1.5135,-1.2674,0;-3.7344,2.8497,0;-1.5156,5.4952,0;-.8352,3.6145,0;-1.4794,2.8497,0;-2.9579,8.7997,0;-3.6601,4.8618,0;-2.149,7.6397,0;-4.1179,7.9908,0;-4.469,6.0219,0;-2.5001,5.6708,0;-3.309,6.8308,0;-3.1334,7.8152,0;-3.4845,5.8463,0;-2.6071,-1,0;-.209,5.7021,0;-3.6449,-.4724,0;-3.9673,.0842,0;.1697,1.4755,0;.4912,.9192,0;-1.1965,1.892,0;-.5528,1.8937,0;.4924,.087,0;.1707,-.4699,0;-2.1726,.7545,0;-3.6476,1.4727,0;.8813,4.696,0;.7058,3.7115,0;1.2858,4.116,0;-5.2854,1.1885,0;-5.1099,.2041,0;-5.6899,.6085,0;-.1301,-2.1635,0;.5743,-2.2256,0;.6363,-1.5212,0;-1.8967,-.9461,0;-1.1304,-1.5886,0;-1.8348,-1.6505,0;-4.1168,2.5276,0;-3.352,3.1718,0;-4.0565,3.2321,0;-1.6034,5.003,0;-1.4278,5.9874,0;-.4528,3.2924,0;-1.2176,3.9366,0;-1.8618,3.1718,0;-1.097,2.5276,0;-1.8268,8.0221,0;-4.44,7.6084,0;-4.7911,5.6395,0;

Duplicates ChEBI50388_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50388_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50388_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50388_s0.sdf

Formula	C₂₀H₃₆O₇P₂
MW	450.45
InChIKey	BPSHPRCHMGHBGC-HBAFCJMWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.16
logP	5.738
PSA	132.91
MR	115.54
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-449.19388
PM7_Total_Energy_ev	-5366.93051
PM7_Electronic_Energy_ev	-45290.63719
PM7_Dipole_Debye	2.56343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.054
PM7_LUMO_Energy_ev	-1.555
PM7_COSMO_Area_square_ang	440.53
PM7_COSMO_Volue_cubic_ang	540.85
PM7_Electron_Affinity_ev	1.555
PM7_Ionization_Energy_ev	9.054
PM7_Energy_Gap_ev	7.499
PM7_Global_Hardness_ev	3.7495
PM7_Global_Softness_ev	0.26670222696359513
PM7_Chemical_Potential_ev	-5.3045
PM7_Electronigativity_ev	5.3045
PM7_Back_Donation_Energy_ev	-0.937375
PM7_Electrophilicity_ev	3.7521963261768234
OPENEYE_Name	[(~{E})-5-[(1~{R},2~{S},8~{a}~{S})-1,2,5,5-tetramethyl-2,3,6,7,8,8~{a}-hexahydronaphthalen-1-yl]-3-methyl-pent-2-enyl] phosphono hydrogen phosphate
SMILES	C1=C2C(CCCC2(C)C)C(C(C1)C)(C)CCC(=CCOP(=O)(O)OP(=O)(O)O)C
Canonical_SMILES	C/C(=CCO[P@](=O)(OP(=O)(O)O)O)/CC[C@]1(C)[C@@H](C)CC=C2[C@H]1CCCC2(C)C
InChI	1/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/f/h21-22,24H
InChI_3D	1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t16-,18+,20+/m0/s1
AuxInfo	1/1/N:13,14,15,16,17,6,7,5,1,19,3,8,20,18,4,10,2,9,11,12,21,23,24,22,25,26,27,28,29/E:(3,4)(21,22,23)(24,25)/F:13,14,15,16,17,6,7,5,1,19,3,8,20,18,4,10,2,9,11,12,23,24,21,25,22,26,27,28,29/E:(3,4)(21,22)/rA:65cCCCCCCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;;s6;s6;s2s7;s5;s2s8;s9s10;s4;s10;s11;s11;s12;s3;s4;s12s19;;;;;;s18;;d21s23s24s27;d22s25s26s27;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;s24;s25;/rC:-2.6069,-.5,0;-1.7377,-.0022,0;-.5311,5.3197,0;-.1909,4.3793,0;-3.4748,-.0022,0;-.0013,1.0057,0;-.8736,1.5102,0;;-1.739,1.0035,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,1.5113,0;.7936,4.2038,0;-5.1976,.6963,0;.2531,-1.8423,0;-1.5135,-1.2674,0;-3.7344,2.8497,0;-1.5156,5.4952,0;-.8352,3.6145,0;-1.4794,2.8497,0;-2.9579,8.7997,0;-3.6601,4.8618,0;-2.149,7.6397,0;-4.1179,7.9908,0;-4.469,6.0219,0;-2.5001,5.6708,0;-3.309,6.8308,0;-3.1334,7.8152,0;-3.4845,5.8463,0;-2.6071,-1,0;-.209,5.7021,0;-3.6449,-.4724,0;-3.9673,.0842,0;.1697,1.4755,0;.4912,.9192,0;-1.1965,1.892,0;-.5528,1.8937,0;.4924,.087,0;.1707,-.4699,0;-2.1726,.7545,0;-3.6476,1.4727,0;.8813,4.696,0;.7058,3.7115,0;1.2858,4.116,0;-5.2854,1.1885,0;-5.1099,.2041,0;-5.6899,.6085,0;-.1301,-2.1635,0;.5743,-2.2256,0;.6363,-1.5212,0;-1.8967,-.9461,0;-1.1304,-1.5886,0;-1.8348,-1.6505,0;-4.1168,2.5276,0;-3.352,3.1718,0;-4.0565,3.2321,0;-1.6034,5.003,0;-1.4278,5.9874,0;-.4528,3.2924,0;-1.2176,3.9366,0;-1.8618,3.1718,0;-1.097,2.5276,0;-1.8268,8.0221,0;-4.44,7.6084,0;-4.7911,5.6395,0;
Duplicates	ChEBI50388_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50388_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50388_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50388_s0.sdf