CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186945 (101417)

Formula C₂₇H₄₆O₂

MW 402.66

InChIKey XCCWOQKGKACPQL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 75

Rotat_Bonds 21

Unbranched_Chain 21

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 9.17

logP 8.8481

PSA 40.46

MR 131.12

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.09838

PM7_Total_Energy_ev -4530.00472

PM7_Electronic_Energy_ev -40466.3022

PM7_Dipole_Debye 1.41656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.209

PM7_LUMO_Energy_ev 0.078

PM7_COSMO_Area_square_ang 496.84

PM7_COSMO_Volue_cubic_ang 595.16

PM7_Electron_Affinity_ev -0.078

PM7_Ionization_Energy_ev 9.209

PM7_Energy_Gap_ev 9.287

PM7_Global_Hardness_ev 4.6435

PM7_Global_Softness_ev 0.2153547970281038

PM7_Chemical_Potential_ev -4.5655

PM7_Electronigativity_ev 4.5655

PM7_Back_Donation_Energy_ev -1.160875

PM7_Electrophilicity_ev 2.2444051092925594

OPENEYE_Name 5-[(~{Z})-henicos-14-enyl]benzene-1,3-diol

SMILES c1c(cc(cc1O)O)CCCCCCCCCCCCCC=CCCCCCC

Canonical_SMILES CCCCCC/C=CCCCCCCCCCCCCCc1cc(O)cc(c1)O

InChI 1/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h7-8,22-24,28-29H,2-6,9-21H2,1H3

InChI_3D 1S/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h7-8,22-24,28-29H,2-6,9-21H2,1H3/b8-7-

AuxInfo 1/0/N:9,13,17,19,15,11,7,8,12,16,20,22,24,26,27,25,23,21,18,14,10,1,2,3,4,5,6,28,29/E:(22,23)(26,27)(28,29)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;w7;;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15s17;s16;s18;s20;s21;s22;s23;s24;s25s26;s5;s6;s1;s2;s3;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-8.1144,10.7453,0;-8.6132,9.8786,0;-11.122,15.9371,0;-1.7328,-.0038,0;-8.6157,11.6106,0;-8.1119,9.0133,0;-10.6207,15.0718,0;-2.5981,-.505,0;-9.1169,12.4759,0;-7.6107,8.148,0;-10.1195,14.2065,0;-3.0994,.3603,0;-9.6182,13.3412,0;-7.1094,7.2827,0;-3.6006,1.2256,0;-6.6081,6.4174,0;-4.1019,2.0909,0;-6.1069,5.5521,0;-4.6031,2.9562,0;-5.6056,4.6868,0;-5.1044,3.8215,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.6144,10.7461,0;-9.1132,9.8779,0;-11.5546,15.6865,0;-10.6893,16.1877,0;-11.3726,16.3698,0;-1.4822,-.4364,0;-1.9834,.4289,0;-9.0483,11.36,0;-8.183,11.8613,0;-7.6793,9.2639,0;-8.5446,8.7626,0;-10.1881,15.3225,0;-11.0534,14.8212,0;-2.3475,-.9377,0;-3.0307,-.7556,0;-9.5496,12.2253,0;-8.6843,12.7266,0;-7.178,8.3986,0;-8.0433,7.8974,0;-9.6868,14.4572,0;-10.5521,13.9559,0;-3.532,.1097,0;-2.6667,.6109,0;-10.0508,13.0906,0;-9.1855,13.5919,0;-6.6768,7.5333,0;-7.5421,7.0321,0;-4.0333,.975,0;-3.168,1.4762,0;-6.1755,6.668,0;-7.0408,6.1668,0;-4.5345,1.8403,0;-3.6692,2.3415,0;-5.6742,5.8027,0;-6.5395,5.3015,0;-5.0358,2.7056,0;-4.1705,3.2068,0;-5.173,4.9374,0;-6.0383,4.4362,0;-5.537,3.5709,0;-4.6717,4.0721,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI186945

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186945.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186945.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186945.sdf

Formula	C₂₇H₄₆O₂
MW	402.66
InChIKey	XCCWOQKGKACPQL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	75
Rotat_Bonds	21
Unbranched_Chain	21
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	9.17
logP	8.8481
PSA	40.46
MR	131.12
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.09838
PM7_Total_Energy_ev	-4530.00472
PM7_Electronic_Energy_ev	-40466.3022
PM7_Dipole_Debye	1.41656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.209
PM7_LUMO_Energy_ev	0.078
PM7_COSMO_Area_square_ang	496.84
PM7_COSMO_Volue_cubic_ang	595.16
PM7_Electron_Affinity_ev	-0.078
PM7_Ionization_Energy_ev	9.209
PM7_Energy_Gap_ev	9.287
PM7_Global_Hardness_ev	4.6435
PM7_Global_Softness_ev	0.2153547970281038
PM7_Chemical_Potential_ev	-4.5655
PM7_Electronigativity_ev	4.5655
PM7_Back_Donation_Energy_ev	-1.160875
PM7_Electrophilicity_ev	2.2444051092925594
OPENEYE_Name	5-[(~{Z})-henicos-14-enyl]benzene-1,3-diol
SMILES	c1c(cc(cc1O)O)CCCCCCCCCCCCCC=CCCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCCCCCCCc1cc(O)cc(c1)O
InChI	1/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h7-8,22-24,28-29H,2-6,9-21H2,1H3
InChI_3D	1S/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h7-8,22-24,28-29H,2-6,9-21H2,1H3/b8-7-
AuxInfo	1/0/N:9,13,17,19,15,11,7,8,12,16,20,22,24,26,27,25,23,21,18,14,10,1,2,3,4,5,6,28,29/E:(22,23)(26,27)(28,29)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;w7;;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15s17;s16;s18;s20;s21;s22;s23;s24;s25s26;s5;s6;s1;s2;s3;s7;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-8.1144,10.7453,0;-8.6132,9.8786,0;-11.122,15.9371,0;-1.7328,-.0038,0;-8.6157,11.6106,0;-8.1119,9.0133,0;-10.6207,15.0718,0;-2.5981,-.505,0;-9.1169,12.4759,0;-7.6107,8.148,0;-10.1195,14.2065,0;-3.0994,.3603,0;-9.6182,13.3412,0;-7.1094,7.2827,0;-3.6006,1.2256,0;-6.6081,6.4174,0;-4.1019,2.0909,0;-6.1069,5.5521,0;-4.6031,2.9562,0;-5.6056,4.6868,0;-5.1044,3.8215,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.6144,10.7461,0;-9.1132,9.8779,0;-11.5546,15.6865,0;-10.6893,16.1877,0;-11.3726,16.3698,0;-1.4822,-.4364,0;-1.9834,.4289,0;-9.0483,11.36,0;-8.183,11.8613,0;-7.6793,9.2639,0;-8.5446,8.7626,0;-10.1881,15.3225,0;-11.0534,14.8212,0;-2.3475,-.9377,0;-3.0307,-.7556,0;-9.5496,12.2253,0;-8.6843,12.7266,0;-7.178,8.3986,0;-8.0433,7.8974,0;-9.6868,14.4572,0;-10.5521,13.9559,0;-3.532,.1097,0;-2.6667,.6109,0;-10.0508,13.0906,0;-9.1855,13.5919,0;-6.6768,7.5333,0;-7.5421,7.0321,0;-4.0333,.975,0;-3.168,1.4762,0;-6.1755,6.668,0;-7.0408,6.1668,0;-4.5345,1.8403,0;-3.6692,2.3415,0;-5.6742,5.8027,0;-6.5395,5.3015,0;-5.0358,2.7056,0;-4.1705,3.2068,0;-5.173,4.9374,0;-6.0383,4.4362,0;-5.537,3.5709,0;-4.6717,4.0721,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI186945
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186945.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186945.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186945.sdf