CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188401 (102730)

Formula C₃₅H₆₄O₂

MW 516.89

InChIKey OXFCQJVRLYHTFG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 37

Number_Rings 1

Number_Bonds 101

Rotat_Bonds 30

Unbranched_Chain 29

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 2

XLogP3 0

XLogP 14.18

logP 12.1929

PSA 40.46

MR 170.05

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.86601

PM7_Total_Energy_ev -5757.25407

PM7_Electronic_Energy_ev -63659.75243

PM7_Dipole_Debye 1.72931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.16

PM7_LUMO_Energy_ev 0.133

PM7_COSMO_Area_square_ang 617.92

PM7_COSMO_Volue_cubic_ang 793.28

PM7_Electron_Affinity_ev -0.133

PM7_Ionization_Energy_ev 9.16

PM7_Energy_Gap_ev 9.293

PM7_Global_Hardness_ev 4.6465

PM7_Global_Softness_ev 0.21521575379317767

PM7_Chemical_Potential_ev -4.5135

PM7_Electronigativity_ev 4.5135

PM7_Back_Donation_Energy_ev -1.161625

PM7_Electrophilicity_ev 2.1921534757344237

OPENEYE_Name 5-nonacosylbenzene-1,3-diol

SMILES c1c(cc(cc1O)O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(c1)O

InChI 1/C35H64O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33-30-34(36)32-35(37)31-33/h30-32,36-37H,2-29H2,1H3

InChI_3D 1S/C35H64O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33-30-34(36)32-35(37)31-33/h30-32,36-37H,2-29H2,1H3

AuxInfo 1/0/N:7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,34,32,30,28,26,24,22,20,18,16,14,12,10,8,1,2,3,4,5,6,36,37/E:(30,31)(34,35)(36,37)/rA:101nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;s30;s31;s32;s33s34;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;s32;s33;s33;s34;s34;s35;s35;s36;s37;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-25.9612,-14.0389,0;-1.7328,-.0038,0;-25.0959,-13.5377,0;-2.5981,-.505,0;-24.2306,-13.0364,0;-3.4634,-1.0063,0;-23.3653,-12.5351,0;-4.3287,-1.5075,0;-22.5,-12.0339,0;-5.194,-2.0088,0;-21.6347,-11.5326,0;-6.0593,-2.51,0;-20.7694,-11.0314,0;-6.9246,-3.0113,0;-19.9041,-10.5301,0;-7.7899,-3.5125,0;-19.0388,-10.0289,0;-8.6552,-4.0138,0;-18.1735,-9.5276,0;-9.5205,-4.5151,0;-17.3082,-9.0264,0;-10.3858,-5.0163,0;-16.4429,-8.5251,0;-11.2511,-5.5176,0;-15.5776,-8.0238,0;-12.1164,-6.0188,0;-14.7123,-7.5226,0;-12.9817,-6.5201,0;-13.847,-7.0213,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-26.2118,-13.6063,0;-25.7106,-14.4716,0;-26.3938,-14.2895,0;-1.4822,-.4364,0;-1.9834,.4289,0;-24.8453,-13.9703,0;-25.3465,-13.105,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-23.98,-13.469,0;-24.4812,-12.6038,0;-3.2128,-1.4389,0;-3.714,-.5736,0;-23.1147,-12.9678,0;-23.6159,-12.1025,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;-22.2494,-12.4665,0;-22.7506,-11.6012,0;-4.9434,-2.4414,0;-5.4446,-1.5761,0;-21.3841,-11.9653,0;-21.8853,-11.1,0;-5.8087,-2.9427,0;-6.3099,-2.0774,0;-20.5188,-11.464,0;-21.02,-10.5987,0;-6.674,-3.4439,0;-7.1752,-2.5786,0;-19.6535,-10.9628,0;-20.1547,-10.0975,0;-7.5393,-3.9452,0;-8.0405,-3.0799,0;-18.7882,-10.4615,0;-19.2894,-9.5962,0;-8.4046,-4.4465,0;-8.9058,-3.5812,0;-17.9229,-9.9603,0;-18.4241,-9.095,0;-9.2699,-4.9477,0;-9.7711,-4.0824,0;-17.0576,-9.459,0;-17.5588,-8.5937,0;-10.1352,-5.449,0;-10.6364,-4.5837,0;-16.1923,-8.9578,0;-16.6935,-8.0925,0;-11.5017,-5.0849,0;-11.0005,-5.9502,0;-15.327,-8.4565,0;-15.8282,-7.5912,0;-12.367,-5.5862,0;-11.8658,-6.4515,0;-14.4617,-7.9552,0;-14.9629,-7.0899,0;-13.2323,-6.0874,0;-12.7311,-6.9527,0;-13.5964,-7.454,0;-14.0976,-6.5887,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI188401

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188401.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188401.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188401.sdf

Formula	C₃₅H₆₄O₂
MW	516.89
InChIKey	OXFCQJVRLYHTFG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	37
Number_Rings	1
Number_Bonds	101
Rotat_Bonds	30
Unbranched_Chain	29
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	2
XLogP3	0
XLogP	14.18
logP	12.1929
PSA	40.46
MR	170.05
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.86601
PM7_Total_Energy_ev	-5757.25407
PM7_Electronic_Energy_ev	-63659.75243
PM7_Dipole_Debye	1.72931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.16
PM7_LUMO_Energy_ev	0.133
PM7_COSMO_Area_square_ang	617.92
PM7_COSMO_Volue_cubic_ang	793.28
PM7_Electron_Affinity_ev	-0.133
PM7_Ionization_Energy_ev	9.16
PM7_Energy_Gap_ev	9.293
PM7_Global_Hardness_ev	4.6465
PM7_Global_Softness_ev	0.21521575379317767
PM7_Chemical_Potential_ev	-4.5135
PM7_Electronigativity_ev	4.5135
PM7_Back_Donation_Energy_ev	-1.161625
PM7_Electrophilicity_ev	2.1921534757344237
OPENEYE_Name	5-nonacosylbenzene-1,3-diol
SMILES	c1c(cc(cc1O)O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(c1)O
InChI	1/C35H64O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33-30-34(36)32-35(37)31-33/h30-32,36-37H,2-29H2,1H3
InChI_3D	1S/C35H64O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33-30-34(36)32-35(37)31-33/h30-32,36-37H,2-29H2,1H3
AuxInfo	1/0/N:7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,34,32,30,28,26,24,22,20,18,16,14,12,10,8,1,2,3,4,5,6,36,37/E:(30,31)(34,35)(36,37)/rA:101nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;s30;s31;s32;s33s34;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;s32;s33;s33;s34;s34;s35;s35;s36;s37;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-25.9612,-14.0389,0;-1.7328,-.0038,0;-25.0959,-13.5377,0;-2.5981,-.505,0;-24.2306,-13.0364,0;-3.4634,-1.0063,0;-23.3653,-12.5351,0;-4.3287,-1.5075,0;-22.5,-12.0339,0;-5.194,-2.0088,0;-21.6347,-11.5326,0;-6.0593,-2.51,0;-20.7694,-11.0314,0;-6.9246,-3.0113,0;-19.9041,-10.5301,0;-7.7899,-3.5125,0;-19.0388,-10.0289,0;-8.6552,-4.0138,0;-18.1735,-9.5276,0;-9.5205,-4.5151,0;-17.3082,-9.0264,0;-10.3858,-5.0163,0;-16.4429,-8.5251,0;-11.2511,-5.5176,0;-15.5776,-8.0238,0;-12.1164,-6.0188,0;-14.7123,-7.5226,0;-12.9817,-6.5201,0;-13.847,-7.0213,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-26.2118,-13.6063,0;-25.7106,-14.4716,0;-26.3938,-14.2895,0;-1.4822,-.4364,0;-1.9834,.4289,0;-24.8453,-13.9703,0;-25.3465,-13.105,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-23.98,-13.469,0;-24.4812,-12.6038,0;-3.2128,-1.4389,0;-3.714,-.5736,0;-23.1147,-12.9678,0;-23.6159,-12.1025,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;-22.2494,-12.4665,0;-22.7506,-11.6012,0;-4.9434,-2.4414,0;-5.4446,-1.5761,0;-21.3841,-11.9653,0;-21.8853,-11.1,0;-5.8087,-2.9427,0;-6.3099,-2.0774,0;-20.5188,-11.464,0;-21.02,-10.5987,0;-6.674,-3.4439,0;-7.1752,-2.5786,0;-19.6535,-10.9628,0;-20.1547,-10.0975,0;-7.5393,-3.9452,0;-8.0405,-3.0799,0;-18.7882,-10.4615,0;-19.2894,-9.5962,0;-8.4046,-4.4465,0;-8.9058,-3.5812,0;-17.9229,-9.9603,0;-18.4241,-9.095,0;-9.2699,-4.9477,0;-9.7711,-4.0824,0;-17.0576,-9.459,0;-17.5588,-8.5937,0;-10.1352,-5.449,0;-10.6364,-4.5837,0;-16.1923,-8.9578,0;-16.6935,-8.0925,0;-11.5017,-5.0849,0;-11.0005,-5.9502,0;-15.327,-8.4565,0;-15.8282,-7.5912,0;-12.367,-5.5862,0;-11.8658,-6.4515,0;-14.4617,-7.9552,0;-14.9629,-7.0899,0;-13.2323,-6.0874,0;-12.7311,-6.9527,0;-13.5964,-7.454,0;-14.0976,-6.5887,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI188401
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188401.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188401.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188401.sdf