CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189983 (104091)

Formula C₃₁H₅₆O₂

MW 460.78

InChIKey GDJMJAKVVSGNLA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 33

Number_Rings 1

Number_Bonds 89

Rotat_Bonds 26

Unbranched_Chain 25

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 12.21

logP 10.6325

PSA 40.46

MR 150.822

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.67929

PM7_Total_Energy_ev -5157.41083

PM7_Electronic_Energy_ev -54327.58517

PM7_Dipole_Debye 1.69456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.198

PM7_LUMO_Energy_ev 0.098

PM7_COSMO_Area_square_ang 543.58

PM7_COSMO_Volue_cubic_ang 698.06

PM7_Electron_Affinity_ev -0.098

PM7_Ionization_Energy_ev 9.198

PM7_Energy_Gap_ev 9.296

PM7_Global_Hardness_ev 4.648

PM7_Global_Softness_ev 0.21514629948364888

PM7_Chemical_Potential_ev -4.55

PM7_Electronigativity_ev 4.55

PM7_Back_Donation_Energy_ev -1.162

PM7_Electrophilicity_ev 2.2270331325301207

OPENEYE_Name 5-pentacosylbenzene-1,3-diol

SMILES c1c(cc(cc1O)O)CCCCCCCCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(c1)O

InChI 1/C31H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h26-28,32-33H,2-25H2,1H3

InChI_3D 1S/C31H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h26-28,32-33H,2-25H2,1H3

AuxInfo 1/0/N:7,9,11,13,15,17,19,21,23,25,27,29,31,30,28,26,24,22,20,18,16,14,12,10,8,1,2,3,4,5,6,32,33/E:(26,27)(30,31)(32,33)/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29s30;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;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-22.5,-12.0339,0;-1.7328,-.0038,0;-21.6347,-11.5326,0;-2.5981,-.505,0;-20.7694,-11.0314,0;-3.4634,-1.0063,0;-19.9041,-10.5301,0;-4.3287,-1.5075,0;-19.0388,-10.0289,0;-5.194,-2.0088,0;-18.1735,-9.5276,0;-6.0593,-2.51,0;-17.3082,-9.0264,0;-6.9246,-3.0113,0;-16.4429,-8.5251,0;-7.7899,-3.5125,0;-15.5776,-8.0238,0;-8.6552,-4.0138,0;-14.7123,-7.5226,0;-9.5205,-4.5151,0;-13.847,-7.0213,0;-10.3858,-5.0163,0;-12.9817,-6.5201,0;-11.2511,-5.5176,0;-12.1164,-6.0188,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-22.7506,-11.6012,0;-22.2494,-12.4665,0;-22.9326,-12.2845,0;-1.4822,-.4364,0;-1.9834,.4289,0;-21.3841,-11.9653,0;-21.8853,-11.1,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-20.5188,-11.464,0;-21.02,-10.5987,0;-3.2128,-1.4389,0;-3.714,-.5736,0;-19.6535,-10.9628,0;-20.1547,-10.0975,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;-18.7882,-10.4615,0;-19.2894,-9.5962,0;-4.9434,-2.4414,0;-5.4446,-1.5761,0;-17.9229,-9.9603,0;-18.4241,-9.095,0;-5.8087,-2.9427,0;-6.3099,-2.0774,0;-17.0576,-9.459,0;-17.5588,-8.5937,0;-6.674,-3.4439,0;-7.1752,-2.5786,0;-16.1923,-8.9578,0;-16.6935,-8.0925,0;-7.5393,-3.9452,0;-8.0405,-3.0799,0;-15.327,-8.4565,0;-15.8282,-7.5912,0;-8.4046,-4.4465,0;-8.9058,-3.5812,0;-14.4617,-7.9552,0;-14.9629,-7.0899,0;-9.2699,-4.9477,0;-9.7711,-4.0824,0;-13.5964,-7.454,0;-14.0976,-6.5887,0;-10.1352,-5.449,0;-10.6364,-4.5837,0;-12.7311,-6.9527,0;-13.2323,-6.0874,0;-11.5017,-5.0849,0;-11.0005,-5.9502,0;-11.8658,-6.4515,0;-12.367,-5.5862,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI189983

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189983.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189983.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189983.sdf

Formula	C₃₁H₅₆O₂
MW	460.78
InChIKey	GDJMJAKVVSGNLA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	33
Number_Rings	1
Number_Bonds	89
Rotat_Bonds	26
Unbranched_Chain	25
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	12.21
logP	10.6325
PSA	40.46
MR	150.822
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.67929
PM7_Total_Energy_ev	-5157.41083
PM7_Electronic_Energy_ev	-54327.58517
PM7_Dipole_Debye	1.69456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.198
PM7_LUMO_Energy_ev	0.098
PM7_COSMO_Area_square_ang	543.58
PM7_COSMO_Volue_cubic_ang	698.06
PM7_Electron_Affinity_ev	-0.098
PM7_Ionization_Energy_ev	9.198
PM7_Energy_Gap_ev	9.296
PM7_Global_Hardness_ev	4.648
PM7_Global_Softness_ev	0.21514629948364888
PM7_Chemical_Potential_ev	-4.55
PM7_Electronigativity_ev	4.55
PM7_Back_Donation_Energy_ev	-1.162
PM7_Electrophilicity_ev	2.2270331325301207
OPENEYE_Name	5-pentacosylbenzene-1,3-diol
SMILES	c1c(cc(cc1O)O)CCCCCCCCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(c1)O
InChI	1/C31H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h26-28,32-33H,2-25H2,1H3
InChI_3D	1S/C31H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h26-28,32-33H,2-25H2,1H3
AuxInfo	1/0/N:7,9,11,13,15,17,19,21,23,25,27,29,31,30,28,26,24,22,20,18,16,14,12,10,8,1,2,3,4,5,6,32,33/E:(26,27)(30,31)(32,33)/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s4;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29s30;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;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-22.5,-12.0339,0;-1.7328,-.0038,0;-21.6347,-11.5326,0;-2.5981,-.505,0;-20.7694,-11.0314,0;-3.4634,-1.0063,0;-19.9041,-10.5301,0;-4.3287,-1.5075,0;-19.0388,-10.0289,0;-5.194,-2.0088,0;-18.1735,-9.5276,0;-6.0593,-2.51,0;-17.3082,-9.0264,0;-6.9246,-3.0113,0;-16.4429,-8.5251,0;-7.7899,-3.5125,0;-15.5776,-8.0238,0;-8.6552,-4.0138,0;-14.7123,-7.5226,0;-9.5205,-4.5151,0;-13.847,-7.0213,0;-10.3858,-5.0163,0;-12.9817,-6.5201,0;-11.2511,-5.5176,0;-12.1164,-6.0188,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-22.7506,-11.6012,0;-22.2494,-12.4665,0;-22.9326,-12.2845,0;-1.4822,-.4364,0;-1.9834,.4289,0;-21.3841,-11.9653,0;-21.8853,-11.1,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-20.5188,-11.464,0;-21.02,-10.5987,0;-3.2128,-1.4389,0;-3.714,-.5736,0;-19.6535,-10.9628,0;-20.1547,-10.0975,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;-18.7882,-10.4615,0;-19.2894,-9.5962,0;-4.9434,-2.4414,0;-5.4446,-1.5761,0;-17.9229,-9.9603,0;-18.4241,-9.095,0;-5.8087,-2.9427,0;-6.3099,-2.0774,0;-17.0576,-9.459,0;-17.5588,-8.5937,0;-6.674,-3.4439,0;-7.1752,-2.5786,0;-16.1923,-8.9578,0;-16.6935,-8.0925,0;-7.5393,-3.9452,0;-8.0405,-3.0799,0;-15.327,-8.4565,0;-15.8282,-7.5912,0;-8.4046,-4.4465,0;-8.9058,-3.5812,0;-14.4617,-7.9552,0;-14.9629,-7.0899,0;-9.2699,-4.9477,0;-9.7711,-4.0824,0;-13.5964,-7.454,0;-14.0976,-6.5887,0;-10.1352,-5.449,0;-10.6364,-4.5837,0;-12.7311,-6.9527,0;-13.2323,-6.0874,0;-11.5017,-5.0849,0;-11.0005,-5.9502,0;-11.8658,-6.4515,0;-12.367,-5.5862,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI189983
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189983.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189983.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189983.sdf