CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7612 (3406)

Formula C₂₉H₅₈O

MW 422.78

InChIKey ZPVRGRJHOPAZOE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 87

Rotat_Bonds 26

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 12.83

logP 10.7379

PSA 17.07

MR 141.717

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.88463

PM7_Total_Energy_ev -4644.02029

PM7_Electronic_Energy_ev -38583.09561

PM7_Dipole_Debye 3.00529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.971

PM7_LUMO_Energy_ev 0.856

PM7_COSMO_Area_square_ang 619.01

PM7_COSMO_Volue_cubic_ang 649.53

PM7_Electron_Affinity_ev -0.856

PM7_Ionization_Energy_ev 9.971

PM7_Energy_Gap_ev 10.827

PM7_Global_Hardness_ev 5.4135

PM7_Global_Softness_ev 0.18472337674332687

PM7_Chemical_Potential_ev -4.5575

PM7_Electronigativity_ev 4.5575

PM7_Back_Donation_Energy_ev -1.353375

PM7_Electrophilicity_ev 1.918426734090699

OPENEYE_Name nonacosan-10-one

SMILES C(=O)(CCCCCCCCC)CCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC

InChI 1/C29H58O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h3-28H2,1-2H3

InChI_3D 1S/C29H58O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h3-28H2,1-2H3

AuxInfo 1/0/N:3,2,7,6,11,10,15,14,19,18,21,23,25,27,29,28,26,24,22,20,16,17,12,13,8,9,4,5,1,30/rA:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s16;s15;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27s28;d1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;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;/rC:;-4.5,-7.7942,0;-9.5,16.4545,0;-.5,-.866,0;-.5,.866,0;-4,-6.9282,0;-9,15.5885,0;-1,-1.7321,0;-1,1.7321,0;-3.5,-6.0622,0;-8.5,14.7224,0;-1.5,-2.5981,0;-1.5,2.5981,0;-3,-5.1962,0;-8,13.8564,0;-2,-3.4641,0;-2,3.4641,0;-2.5,-4.3301,0;-7.5,12.9904,0;-2.5,4.3301,0;-7,12.1244,0;-3,5.1962,0;-6.5,11.2583,0;-3.5,6.0622,0;-6,10.3923,0;-4,6.9282,0;-5.5,9.5263,0;-4.5,7.7942,0;-5,8.6603,0;1,0,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-9.067,16.7045,0;-9.933,16.2045,0;-9.75,16.8875,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-9.433,15.3385,0;-8.567,15.8385,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-8.933,14.4724,0;-8.067,14.9724,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-8.433,13.6064,0;-7.567,14.1064,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-7.933,12.7404,0;-7.067,13.2404,0;-2.933,4.0801,0;-2.067,4.5801,0;-7.433,11.8744,0;-6.567,12.3744,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.933,11.0083,0;-6.067,11.5083,0;-3.067,6.3122,0;-3.933,5.8122,0;-6.433,10.1423,0;-5.567,10.6423,0;-3.567,7.1782,0;-4.433,6.6782,0;-5.933,9.2763,0;-5.067,9.7763,0;-4.067,8.0442,0;-4.933,7.5442,0;-5.433,8.4103,0;-4.567,8.9103,0;

Duplicates ChEBI7612

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7612.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7612.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7612.sdf

Formula	C₂₉H₅₈O
MW	422.78
InChIKey	ZPVRGRJHOPAZOE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	87
Rotat_Bonds	26
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	12.83
logP	10.7379
PSA	17.07
MR	141.717
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.88463
PM7_Total_Energy_ev	-4644.02029
PM7_Electronic_Energy_ev	-38583.09561
PM7_Dipole_Debye	3.00529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.971
PM7_LUMO_Energy_ev	0.856
PM7_COSMO_Area_square_ang	619.01
PM7_COSMO_Volue_cubic_ang	649.53
PM7_Electron_Affinity_ev	-0.856
PM7_Ionization_Energy_ev	9.971
PM7_Energy_Gap_ev	10.827
PM7_Global_Hardness_ev	5.4135
PM7_Global_Softness_ev	0.18472337674332687
PM7_Chemical_Potential_ev	-4.5575
PM7_Electronigativity_ev	4.5575
PM7_Back_Donation_Energy_ev	-1.353375
PM7_Electrophilicity_ev	1.918426734090699
OPENEYE_Name	nonacosan-10-one
SMILES	C(=O)(CCCCCCCCC)CCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC
InChI	1/C29H58O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h3-28H2,1-2H3
InChI_3D	1S/C29H58O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-28-29(30)27-25-23-21-10-8-6-4-2/h3-28H2,1-2H3
AuxInfo	1/0/N:3,2,7,6,11,10,15,14,19,18,21,23,25,27,29,28,26,24,22,20,16,17,12,13,8,9,4,5,1,30/rA:88nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s16;s15;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27s28;d1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;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;/rC:;-4.5,-7.7942,0;-9.5,16.4545,0;-.5,-.866,0;-.5,.866,0;-4,-6.9282,0;-9,15.5885,0;-1,-1.7321,0;-1,1.7321,0;-3.5,-6.0622,0;-8.5,14.7224,0;-1.5,-2.5981,0;-1.5,2.5981,0;-3,-5.1962,0;-8,13.8564,0;-2,-3.4641,0;-2,3.4641,0;-2.5,-4.3301,0;-7.5,12.9904,0;-2.5,4.3301,0;-7,12.1244,0;-3,5.1962,0;-6.5,11.2583,0;-3.5,6.0622,0;-6,10.3923,0;-4,6.9282,0;-5.5,9.5263,0;-4.5,7.7942,0;-5,8.6603,0;1,0,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-9.067,16.7045,0;-9.933,16.2045,0;-9.75,16.8875,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-9.433,15.3385,0;-8.567,15.8385,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-8.933,14.4724,0;-8.067,14.9724,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-8.433,13.6064,0;-7.567,14.1064,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-7.933,12.7404,0;-7.067,13.2404,0;-2.933,4.0801,0;-2.067,4.5801,0;-7.433,11.8744,0;-6.567,12.3744,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.933,11.0083,0;-6.067,11.5083,0;-3.067,6.3122,0;-3.933,5.8122,0;-6.433,10.1423,0;-5.567,10.6423,0;-3.567,7.1782,0;-4.433,6.6782,0;-5.933,9.2763,0;-5.067,9.7763,0;-4.067,8.0442,0;-4.933,7.5442,0;-5.433,8.4103,0;-4.567,8.9103,0;
Duplicates	ChEBI7612
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7612.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7612.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7612.sdf