CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5545 (2341)

Formula C₁₉H₃₂O₂

MW 292.46

InChIKey UXOGOSLLGMYCNL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 14

Unbranched_Chain 13

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 6.28

logP 5.9513

PSA 40.46

MR 93.138

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.50012

PM7_Total_Energy_ev -3358.1238

PM7_Electronic_Energy_ev -23551.4876

PM7_Dipole_Debye 1.70473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.208

PM7_LUMO_Energy_ev 0.079

PM7_COSMO_Area_square_ang 396.62

PM7_COSMO_Volue_cubic_ang 415.82

PM7_Electron_Affinity_ev -0.079

PM7_Ionization_Energy_ev 9.208

PM7_Energy_Gap_ev 9.287

PM7_Global_Hardness_ev 4.6435

PM7_Global_Softness_ev 0.2153547970281038

PM7_Chemical_Potential_ev -4.5645

PM7_Electronigativity_ev 4.5645

PM7_Back_Donation_Energy_ev -1.160875

PM7_Electrophilicity_ev 2.243422014644126

OPENEYE_Name 5-tridecylbenzene-1,3-diol

SMILES c1c(cc(cc1O)O)CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCc1cc(O)cc(c1)O

InChI 1/C19H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-18(20)16-19(21)15-17/h14-16,20-21H,2-13H2,1H3

InChI_3D 1S/C19H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-18(20)16-19(21)15-17/h14-16,20-21H,2-13H2,1H3

AuxInfo 1/0/N:7,9,11,13,15,17,19,18,16,14,12,10,8,1,2,3,4,5,6,20,21/E:(14,15)(18,19)(20,21)/rA:53nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-8.1119,9.0133,0;-1.7328,-.0038,0;-7.6107,8.148,0;-2.5981,-.505,0;-7.1094,7.2827,0;-3.0994,.3603,0;-6.6081,6.4174,0;-3.6006,1.2256,0;-6.1069,5.5521,0;-4.1019,2.0909,0;-5.6056,4.6868,0;-4.6031,2.9562,0;-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;-8.5446,8.7626,0;-7.6793,9.2639,0;-8.3625,9.4459,0;-1.4822,-.4364,0;-1.9834,.4289,0;-7.178,8.3986,0;-8.0433,7.8974,0;-2.3475,-.9377,0;-3.0307,-.7556,0;-6.6768,7.5333,0;-7.5421,7.0321,0;-3.532,.1097,0;-2.6667,.6109,0;-6.1755,6.668,0;-7.0408,6.1668,0;-4.0333,.975,0;-3.168,1.4762,0;-5.6742,5.8027,0;-6.5395,5.3015,0;-4.5345,1.8403,0;-3.6692,2.3415,0;-5.173,4.9374,0;-6.0383,4.4362,0;-5.0358,2.7056,0;-4.1705,3.2068,0;-4.6717,4.0721,0;-5.537,3.5709,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI5545

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5545.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5545.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5545.sdf

Formula	C₁₉H₃₂O₂
MW	292.46
InChIKey	UXOGOSLLGMYCNL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	14
Unbranched_Chain	13
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	6.28
logP	5.9513
PSA	40.46
MR	93.138
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.50012
PM7_Total_Energy_ev	-3358.1238
PM7_Electronic_Energy_ev	-23551.4876
PM7_Dipole_Debye	1.70473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.208
PM7_LUMO_Energy_ev	0.079
PM7_COSMO_Area_square_ang	396.62
PM7_COSMO_Volue_cubic_ang	415.82
PM7_Electron_Affinity_ev	-0.079
PM7_Ionization_Energy_ev	9.208
PM7_Energy_Gap_ev	9.287
PM7_Global_Hardness_ev	4.6435
PM7_Global_Softness_ev	0.2153547970281038
PM7_Chemical_Potential_ev	-4.5645
PM7_Electronigativity_ev	4.5645
PM7_Back_Donation_Energy_ev	-1.160875
PM7_Electrophilicity_ev	2.243422014644126
OPENEYE_Name	5-tridecylbenzene-1,3-diol
SMILES	c1c(cc(cc1O)O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCc1cc(O)cc(c1)O
InChI	1/C19H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-18(20)16-19(21)15-17/h14-16,20-21H,2-13H2,1H3
InChI_3D	1S/C19H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-18(20)16-19(21)15-17/h14-16,20-21H,2-13H2,1H3
AuxInfo	1/0/N:7,9,11,13,15,17,19,18,16,14,12,10,8,1,2,3,4,5,6,20,21/E:(14,15)(18,19)(20,21)/rA:53nCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-8.1119,9.0133,0;-1.7328,-.0038,0;-7.6107,8.148,0;-2.5981,-.505,0;-7.1094,7.2827,0;-3.0994,.3603,0;-6.6081,6.4174,0;-3.6006,1.2256,0;-6.1069,5.5521,0;-4.1019,2.0909,0;-5.6056,4.6868,0;-4.6031,2.9562,0;-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;-8.5446,8.7626,0;-7.6793,9.2639,0;-8.3625,9.4459,0;-1.4822,-.4364,0;-1.9834,.4289,0;-7.178,8.3986,0;-8.0433,7.8974,0;-2.3475,-.9377,0;-3.0307,-.7556,0;-6.6768,7.5333,0;-7.5421,7.0321,0;-3.532,.1097,0;-2.6667,.6109,0;-6.1755,6.668,0;-7.0408,6.1668,0;-4.0333,.975,0;-3.168,1.4762,0;-5.6742,5.8027,0;-6.5395,5.3015,0;-4.5345,1.8403,0;-3.6692,2.3415,0;-5.173,4.9374,0;-6.0383,4.4362,0;-5.0358,2.7056,0;-4.1705,3.2068,0;-4.6717,4.0721,0;-5.537,3.5709,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI5545
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5545.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5545.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5545.sdf