CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2022 (442)

Formula C₂₃H₃₈O₂

MW 346.55

InChIKey KDUIMXINOLVPCT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 63

Rotat_Bonds 17

Unbranched_Chain 17

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 7.19

logP 7.2877

PSA 40.46

MR 111.892

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.41692

PM7_Total_Energy_ev -3930.2088

PM7_Electronic_Energy_ev -29563.27106

PM7_Dipole_Debye 1.52071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.21

PM7_LUMO_Energy_ev 0.077

PM7_COSMO_Area_square_ang 468.3

PM7_COSMO_Volue_cubic_ang 500.3

PM7_Electron_Affinity_ev -0.077

PM7_Ionization_Energy_ev 9.21

PM7_Energy_Gap_ev 9.287

PM7_Global_Hardness_ev 4.6435

PM7_Global_Softness_ev 0.2153547970281038

PM7_Chemical_Potential_ev -4.5665

PM7_Electronigativity_ev 4.5665

PM7_Back_Donation_Energy_ev -1.160875

PM7_Electrophilicity_ev 2.24538841929579

OPENEYE_Name 5-[(~{Z})-heptadec-12-enyl]benzene-1,3-diol

SMILES c1c(cc(cc1O)O)CCCCCCCCCCCC=CCCCC

Canonical_SMILES CCCC/C=CCCCCCCCCCCCc1cc(O)cc(c1)O

InChI 1/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h5-6,18-20,24-25H,2-4,7-17H2,1H3

InChI_3D 1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h5-6,18-20,24-25H,2-4,7-17H2,1H3/b6-5-

AuxInfo 1/0/N:9,13,15,11,7,8,12,16,18,20,22,23,21,19,17,14,10,1,2,3,4,5,6,24,25/E:(18,19)(22,23)(24,25)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;w7;;s4;s7;s8;s9;s10;s11s13;s12;s14;s16;s17;s18;s19;s20;s21s22;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;s25;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-11.2496,-6.5176,0;-11.2511,-5.5176,0;-14.7108,-8.5226,0;-1.7328,-.0038,0;-12.1149,-7.0188,0;-10.3858,-5.0163,0;-13.8455,-8.0213,0;-2.5981,-.505,0;-12.9802,-7.5201,0;-9.5205,-4.5151,0;-3.4634,-1.0063,0;-8.6552,-4.0138,0;-4.3287,-1.5075,0;-7.7899,-3.5126,0;-5.194,-2.0088,0;-6.9246,-3.0113,0;-6.0593,-2.51,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-10.8163,-6.7669,0;-11.6845,-5.2682,0;-14.9615,-8.09,0;-14.4602,-8.9553,0;-15.1435,-8.7732,0;-1.9834,.4289,0;-1.4822,-.4364,0;-12.3656,-6.5862,0;-11.8643,-7.4515,0;-10.1352,-5.449,0;-10.6364,-4.5837,0;-13.5949,-8.454,0;-14.0962,-7.5887,0;-2.8487,-.0724,0;-2.3475,-.9377,0;-13.2309,-7.0874,0;-12.7296,-7.9527,0;-9.2699,-4.9477,0;-9.7711,-4.0824,0;-3.714,-.5736,0;-3.2128,-1.4389,0;-8.4046,-4.4465,0;-8.9058,-3.5812,0;-4.5793,-1.0749,0;-4.0781,-1.9402,0;-7.5393,-3.9452,0;-8.0405,-3.0799,0;-5.4446,-1.5761,0;-4.9434,-2.4414,0;-6.674,-3.4439,0;-7.1752,-2.5786,0;-6.3099,-2.0774,0;-5.8087,-2.9427,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI2022

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2022.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2022.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2022.sdf

Formula	C₂₃H₃₈O₂
MW	346.55
InChIKey	KDUIMXINOLVPCT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	63
Rotat_Bonds	17
Unbranched_Chain	17
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	7.19
logP	7.2877
PSA	40.46
MR	111.892
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.41692
PM7_Total_Energy_ev	-3930.2088
PM7_Electronic_Energy_ev	-29563.27106
PM7_Dipole_Debye	1.52071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.21
PM7_LUMO_Energy_ev	0.077
PM7_COSMO_Area_square_ang	468.3
PM7_COSMO_Volue_cubic_ang	500.3
PM7_Electron_Affinity_ev	-0.077
PM7_Ionization_Energy_ev	9.21
PM7_Energy_Gap_ev	9.287
PM7_Global_Hardness_ev	4.6435
PM7_Global_Softness_ev	0.2153547970281038
PM7_Chemical_Potential_ev	-4.5665
PM7_Electronigativity_ev	4.5665
PM7_Back_Donation_Energy_ev	-1.160875
PM7_Electrophilicity_ev	2.24538841929579
OPENEYE_Name	5-[(~{Z})-heptadec-12-enyl]benzene-1,3-diol
SMILES	c1c(cc(cc1O)O)CCCCCCCCCCCC=CCCCC
Canonical_SMILES	CCCC/C=CCCCCCCCCCCCc1cc(O)cc(c1)O
InChI	1/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h5-6,18-20,24-25H,2-4,7-17H2,1H3
InChI_3D	1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h5-6,18-20,24-25H,2-4,7-17H2,1H3/b6-5-
AuxInfo	1/0/N:9,13,15,11,7,8,12,16,18,20,22,23,21,19,17,14,10,1,2,3,4,5,6,24,25/E:(18,19)(22,23)(24,25)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;w7;;s4;s7;s8;s9;s10;s11s13;s12;s14;s16;s17;s18;s19;s20;s21s22;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;s25;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-11.2496,-6.5176,0;-11.2511,-5.5176,0;-14.7108,-8.5226,0;-1.7328,-.0038,0;-12.1149,-7.0188,0;-10.3858,-5.0163,0;-13.8455,-8.0213,0;-2.5981,-.505,0;-12.9802,-7.5201,0;-9.5205,-4.5151,0;-3.4634,-1.0063,0;-8.6552,-4.0138,0;-4.3287,-1.5075,0;-7.7899,-3.5126,0;-5.194,-2.0088,0;-6.9246,-3.0113,0;-6.0593,-2.51,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-10.8163,-6.7669,0;-11.6845,-5.2682,0;-14.9615,-8.09,0;-14.4602,-8.9553,0;-15.1435,-8.7732,0;-1.9834,.4289,0;-1.4822,-.4364,0;-12.3656,-6.5862,0;-11.8643,-7.4515,0;-10.1352,-5.449,0;-10.6364,-4.5837,0;-13.5949,-8.454,0;-14.0962,-7.5887,0;-2.8487,-.0724,0;-2.3475,-.9377,0;-13.2309,-7.0874,0;-12.7296,-7.9527,0;-9.2699,-4.9477,0;-9.7711,-4.0824,0;-3.714,-.5736,0;-3.2128,-1.4389,0;-8.4046,-4.4465,0;-8.9058,-3.5812,0;-4.5793,-1.0749,0;-4.0781,-1.9402,0;-7.5393,-3.9452,0;-8.0405,-3.0799,0;-5.4446,-1.5761,0;-4.9434,-2.4414,0;-6.674,-3.4439,0;-7.1752,-2.5786,0;-6.3099,-2.0774,0;-5.8087,-2.9427,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI2022
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2022.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2022.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2022.sdf