CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180797_t1 (96583)

Formula C₃₃H₆₄O₂

MW 492.87

InChIKey RJYAQKXNXDBIAO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 98

Rotat_Bonds 30

Unbranched_Chain 21

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 14.06

logP 11.96

PSA 37.3

MR 162.043

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.41089

PM7_Total_Energy_ev -5511.38809

PM7_Electronic_Energy_ev -57757.84365

PM7_Dipole_Debye 4.97913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.559

PM7_LUMO_Energy_ev 0.455

PM7_COSMO_Area_square_ang 618.7

PM7_COSMO_Volue_cubic_ang 778.13

PM7_Electron_Affinity_ev -0.455

PM7_Ionization_Energy_ev 9.559

PM7_Energy_Gap_ev 10.014

PM7_Global_Hardness_ev 5.007

PM7_Global_Softness_ev 0.19972039145196724

PM7_Chemical_Potential_ev -4.552

PM7_Electronigativity_ev 4.552

PM7_Back_Donation_Energy_ev -1.25175

PM7_Electrophilicity_ev 2.069173557020172

OPENEYE_Name (~{Z})-12-hydroxytritriacont-11-en-10-one

SMILES C(=O)(C=C(CCCCCCCCCCCCCCCCCCCCC)O)CCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCC/C(=C/C(=O)CCCCCCCCC)/O

InChI 1/C33H64O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-30-33(35)31-32(34)29-27-25-23-10-8-6-4-2/h31,35H,3-30H2,1-2H3

InChI_3D 1S/C33H64O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-30-33(35)31-32(34)29-27-25-23-10-8-6-4-2/h31,35H,3-30H2,1-2H3/b33-31-

AuxInfo 1/0/N:4,3,9,8,13,12,17,16,21,20,23,25,27,29,31,33,32,30,28,26,24,22,18,19,14,15,10,11,6,7,5,1,2,34,35/rA:99nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1w2;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s32;d1;s2;s3;s3;s3;s4;s4;s4;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;s30;s30;s31;s31;s32;s32;s33;s33;s35;/rC:;0,-1.7321,0;-4.5,7.7942,0;21,-1.732,0;-.5,-.866,0;-.5,.866,0;1,-1.7321,0;-4,6.9282,0;20,-1.732,0;-1,1.7321,0;2,-1.7321,0;-3.5,6.0622,0;19,-1.732,0;-1.5,2.5981,0;3,-1.7321,0;-3,5.1962,0;18,-1.732,0;-2,3.4641,0;4,-1.7321,0;-2.5,4.3301,0;17,-1.732,0;5,-1.7321,0;16,-1.732,0;6,-1.7321,0;15,-1.732,0;7,-1.7321,0;14,-1.732,0;8,-1.732,0;13,-1.732,0;9,-1.732,0;12,-1.732,0;10,-1.732,0;11,-1.732,0;1,0,0;-.5,-2.5981,0;-4.933,7.5442,0;-4.067,8.0442,0;-4.75,8.2272,0;21,-2.232,0;21,-1.232,0;21.5,-1.732,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;1,-2.2321,0;1,-1.2321,0;-3.567,7.1782,0;-4.433,6.6782,0;20,-1.232,0;20,-2.232,0;-1.433,1.4821,0;-.567,1.9821,0;2,-2.2321,0;2,-1.2321,0;-3.067,6.3122,0;-3.933,5.8122,0;19,-1.232,0;19,-2.232,0;-1.933,2.3481,0;-1.067,2.8481,0;3,-2.2321,0;3,-1.2321,0;-2.567,5.4462,0;-3.433,4.9462,0;18,-1.232,0;18,-2.232,0;-2.433,3.2141,0;-1.567,3.7141,0;4,-2.2321,0;4,-1.2321,0;-2.067,4.5801,0;-2.933,4.0801,0;17,-1.232,0;17,-2.232,0;5,-2.2321,0;5,-1.2321,0;16,-1.232,0;16,-2.232,0;6,-2.2321,0;6,-1.2321,0;15,-1.232,0;15,-2.232,0;7,-2.2321,0;7,-1.2321,0;14,-1.232,0;14,-2.232,0;8,-2.232,0;8,-1.232,0;13,-1.232,0;13,-2.232,0;9,-2.232,0;9,-1.232,0;12,-1.232,0;12,-2.232,0;10,-2.232,0;10,-1.232,0;11,-1.232,0;11,-2.232,0;-.25,-3.0311,0;

Duplicates ChEBI180797_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180797_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180797_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180797_t1.sdf

Formula	C₃₃H₆₄O₂
MW	492.87
InChIKey	RJYAQKXNXDBIAO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	98
Rotat_Bonds	30
Unbranched_Chain	21
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	14.06
logP	11.96
PSA	37.3
MR	162.043
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.41089
PM7_Total_Energy_ev	-5511.38809
PM7_Electronic_Energy_ev	-57757.84365
PM7_Dipole_Debye	4.97913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.559
PM7_LUMO_Energy_ev	0.455
PM7_COSMO_Area_square_ang	618.7
PM7_COSMO_Volue_cubic_ang	778.13
PM7_Electron_Affinity_ev	-0.455
PM7_Ionization_Energy_ev	9.559
PM7_Energy_Gap_ev	10.014
PM7_Global_Hardness_ev	5.007
PM7_Global_Softness_ev	0.19972039145196724
PM7_Chemical_Potential_ev	-4.552
PM7_Electronigativity_ev	4.552
PM7_Back_Donation_Energy_ev	-1.25175
PM7_Electrophilicity_ev	2.069173557020172
OPENEYE_Name	(~{Z})-12-hydroxytritriacont-11-en-10-one
SMILES	C(=O)(C=C(CCCCCCCCCCCCCCCCCCCCC)O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCC/C(=C/C(=O)CCCCCCCCC)/O
InChI	1/C33H64O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-30-33(35)31-32(34)29-27-25-23-10-8-6-4-2/h31,35H,3-30H2,1-2H3
InChI_3D	1S/C33H64O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-30-33(35)31-32(34)29-27-25-23-10-8-6-4-2/h31,35H,3-30H2,1-2H3/b33-31-
AuxInfo	1/0/N:4,3,9,8,13,12,17,16,21,20,23,25,27,29,31,33,32,30,28,26,24,22,18,19,14,15,10,11,6,7,5,1,2,34,35/rA:99nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1w2;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31s32;d1;s2;s3;s3;s3;s4;s4;s4;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;s30;s30;s31;s31;s32;s32;s33;s33;s35;/rC:;0,-1.7321,0;-4.5,7.7942,0;21,-1.732,0;-.5,-.866,0;-.5,.866,0;1,-1.7321,0;-4,6.9282,0;20,-1.732,0;-1,1.7321,0;2,-1.7321,0;-3.5,6.0622,0;19,-1.732,0;-1.5,2.5981,0;3,-1.7321,0;-3,5.1962,0;18,-1.732,0;-2,3.4641,0;4,-1.7321,0;-2.5,4.3301,0;17,-1.732,0;5,-1.7321,0;16,-1.732,0;6,-1.7321,0;15,-1.732,0;7,-1.7321,0;14,-1.732,0;8,-1.732,0;13,-1.732,0;9,-1.732,0;12,-1.732,0;10,-1.732,0;11,-1.732,0;1,0,0;-.5,-2.5981,0;-4.933,7.5442,0;-4.067,8.0442,0;-4.75,8.2272,0;21,-2.232,0;21,-1.232,0;21.5,-1.732,0;-1,-.866,0;-.933,.616,0;-.067,1.116,0;1,-2.2321,0;1,-1.2321,0;-3.567,7.1782,0;-4.433,6.6782,0;20,-1.232,0;20,-2.232,0;-1.433,1.4821,0;-.567,1.9821,0;2,-2.2321,0;2,-1.2321,0;-3.067,6.3122,0;-3.933,5.8122,0;19,-1.232,0;19,-2.232,0;-1.933,2.3481,0;-1.067,2.8481,0;3,-2.2321,0;3,-1.2321,0;-2.567,5.4462,0;-3.433,4.9462,0;18,-1.232,0;18,-2.232,0;-2.433,3.2141,0;-1.567,3.7141,0;4,-2.2321,0;4,-1.2321,0;-2.067,4.5801,0;-2.933,4.0801,0;17,-1.232,0;17,-2.232,0;5,-2.2321,0;5,-1.2321,0;16,-1.232,0;16,-2.232,0;6,-2.2321,0;6,-1.2321,0;15,-1.232,0;15,-2.232,0;7,-2.2321,0;7,-1.2321,0;14,-1.232,0;14,-2.232,0;8,-2.232,0;8,-1.232,0;13,-1.232,0;13,-2.232,0;9,-2.232,0;9,-1.232,0;12,-1.232,0;12,-2.232,0;10,-2.232,0;10,-1.232,0;11,-1.232,0;11,-2.232,0;-.25,-3.0311,0;
Duplicates	ChEBI180797_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180797_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180797_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180797_t1.sdf