CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187961_s0 (102326)

Formula C₂₃H₄₆O

MW 338.62

InChIKey SMZLXBDFGGBYQF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 70

Rotat_Bonds 18

Unbranched_Chain 13

Chiral_Centers 3

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 9.83

logP 8.0614

PSA 12.53

MR 111.646

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.51719

PM7_Total_Energy_ev -3742.96693

PM7_Electronic_Energy_ev -30676.96632

PM7_Dipole_Debye 2.17505

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.198

PM7_LUMO_Energy_ev 2.356

PM7_COSMO_Area_square_ang 482.16

PM7_COSMO_Volue_cubic_ang 523.53

PM7_Electron_Affinity_ev -2.356

PM7_Ionization_Energy_ev 10.198

PM7_Energy_Gap_ev 12.554

PM7_Global_Hardness_ev 6.277

PM7_Global_Softness_ev 0.15931177314003506

PM7_Chemical_Potential_ev -3.921

PM7_Electronigativity_ev 3.921

PM7_Back_Donation_Energy_ev -1.56925

PM7_Electrophilicity_ev 1.2246487971961129

OPENEYE_Name (2~{R},3~{R})-2-[(1~{R})-1-methylheptyl]-3-tridecyl-oxirane

SMILES C1(C(O1)C(C)CCCCCC)CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCC[C@H]1O[C@@H]1[C@@H](CCCCCC)C

InChI 1/C23H46O/c1-4-6-8-10-11-12-13-14-15-16-18-20-22-23(24-22)21(3)19-17-9-7-5-2/h21-23H,4-20H2,1-3H3

InChI_3D 1S/C23H46O/c1-4-6-8-10-11-12-13-14-15-16-18-20-22-23(24-22)21(3)19-17-9-7-5-2/h21-23H,4-20H2,1-3H3/t21-,22-,23-/m1/s1

AuxInfo 1/0/N:3,4,5,7,8,10,11,13,14,16,18,20,19,17,15,12,21,9,22,6,23,1,2,24/rA:70cCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18s19;s14;s21;s2s5s22;s1s2;s1;s2;s3;s3;s3;s4;s4;s4;s5;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;/rC:;1,0,0;-2.3828,-13.542,0;4.6929,-5.0423,0;2.3036,1.5373,0;-.3033,-1.7235,0;-2.2095,-12.5571,0;4.3516,-4.1024,0;-.4766,-2.7084,0;-2.0362,-11.5722,0;4.0103,-3.1624,0;-.6498,-3.6933,0;-1.8629,-10.5874,0;3.6689,-2.2225,0;-.8231,-4.6781,0;-1.6896,-9.6025,0;-.9964,-5.663,0;-1.5163,-8.6176,0;-1.1697,-6.6479,0;-1.343,-7.6327,0;3.3276,-1.2825,0;2.9862,-.3426,0;2.6449,.5973,0;.5,.8682,0;-.47,.1707,0;1.0866,-.4924,0;-1.8903,-13.6286,0;-2.8752,-13.4553,0;-2.4694,-14.0344,0;4.223,-5.213,0;5.1629,-4.8716,0;4.8636,-5.5123,0;1.8336,1.3666,0;2.7735,1.708,0;2.1329,2.0073,0;.1892,-1.8102,0;-.7957,-1.6369,0;-2.7019,-12.4705,0;-1.717,-12.6437,0;4.8216,-3.9317,0;3.8816,-4.273,0;.0159,-2.795,0;-.969,-2.6217,0;-2.5286,-11.4856,0;-1.5437,-11.6589,0;4.4802,-2.9917,0;3.5403,-3.3331,0;-.1574,-3.7799,0;-1.1423,-3.6066,0;-2.3553,-10.5007,0;-1.3705,-10.674,0;4.1389,-2.0518,0;3.1989,-2.3931,0;-.3307,-4.7648,0;-1.3156,-4.5915,0;-2.182,-9.5158,0;-1.1972,-9.6891,0;-.504,-5.7497,0;-1.4889,-5.5764,0;-2.0087,-8.531,0;-1.0239,-8.7043,0;-.6773,-6.7345,0;-1.6622,-6.5612,0;-1.8354,-7.5461,0;-.8506,-7.7194,0;3.7975,-1.1119,0;2.8576,-1.4532,0;2.5163,-.5133,0;3.4562,-.1719,0;3.1149,.768,0;

Duplicates ChEBI187961_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187961_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187961_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187961_s0.sdf

Formula	C₂₃H₄₆O
MW	338.62
InChIKey	SMZLXBDFGGBYQF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	70
Rotat_Bonds	18
Unbranched_Chain	13
Chiral_Centers	3
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	9.83
logP	8.0614
PSA	12.53
MR	111.646
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.51719
PM7_Total_Energy_ev	-3742.96693
PM7_Electronic_Energy_ev	-30676.96632
PM7_Dipole_Debye	2.17505
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.198
PM7_LUMO_Energy_ev	2.356
PM7_COSMO_Area_square_ang	482.16
PM7_COSMO_Volue_cubic_ang	523.53
PM7_Electron_Affinity_ev	-2.356
PM7_Ionization_Energy_ev	10.198
PM7_Energy_Gap_ev	12.554
PM7_Global_Hardness_ev	6.277
PM7_Global_Softness_ev	0.15931177314003506
PM7_Chemical_Potential_ev	-3.921
PM7_Electronigativity_ev	3.921
PM7_Back_Donation_Energy_ev	-1.56925
PM7_Electrophilicity_ev	1.2246487971961129
OPENEYE_Name	(2~{R},3~{R})-2-[(1~{R})-1-methylheptyl]-3-tridecyl-oxirane
SMILES	C1(C(O1)C(C)CCCCCC)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC[C@H]1O[C@@H]1[C@@H](CCCCCC)C
InChI	1/C23H46O/c1-4-6-8-10-11-12-13-14-15-16-18-20-22-23(24-22)21(3)19-17-9-7-5-2/h21-23H,4-20H2,1-3H3
InChI_3D	1S/C23H46O/c1-4-6-8-10-11-12-13-14-15-16-18-20-22-23(24-22)21(3)19-17-9-7-5-2/h21-23H,4-20H2,1-3H3/t21-,22-,23-/m1/s1
AuxInfo	1/0/N:3,4,5,7,8,10,11,13,14,16,18,20,19,17,15,12,21,9,22,6,23,1,2,24/rA:70cCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18s19;s14;s21;s2s5s22;s1s2;s1;s2;s3;s3;s3;s4;s4;s4;s5;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;/rC:;1,0,0;-2.3828,-13.542,0;4.6929,-5.0423,0;2.3036,1.5373,0;-.3033,-1.7235,0;-2.2095,-12.5571,0;4.3516,-4.1024,0;-.4766,-2.7084,0;-2.0362,-11.5722,0;4.0103,-3.1624,0;-.6498,-3.6933,0;-1.8629,-10.5874,0;3.6689,-2.2225,0;-.8231,-4.6781,0;-1.6896,-9.6025,0;-.9964,-5.663,0;-1.5163,-8.6176,0;-1.1697,-6.6479,0;-1.343,-7.6327,0;3.3276,-1.2825,0;2.9862,-.3426,0;2.6449,.5973,0;.5,.8682,0;-.47,.1707,0;1.0866,-.4924,0;-1.8903,-13.6286,0;-2.8752,-13.4553,0;-2.4694,-14.0344,0;4.223,-5.213,0;5.1629,-4.8716,0;4.8636,-5.5123,0;1.8336,1.3666,0;2.7735,1.708,0;2.1329,2.0073,0;.1892,-1.8102,0;-.7957,-1.6369,0;-2.7019,-12.4705,0;-1.717,-12.6437,0;4.8216,-3.9317,0;3.8816,-4.273,0;.0159,-2.795,0;-.969,-2.6217,0;-2.5286,-11.4856,0;-1.5437,-11.6589,0;4.4802,-2.9917,0;3.5403,-3.3331,0;-.1574,-3.7799,0;-1.1423,-3.6066,0;-2.3553,-10.5007,0;-1.3705,-10.674,0;4.1389,-2.0518,0;3.1989,-2.3931,0;-.3307,-4.7648,0;-1.3156,-4.5915,0;-2.182,-9.5158,0;-1.1972,-9.6891,0;-.504,-5.7497,0;-1.4889,-5.5764,0;-2.0087,-8.531,0;-1.0239,-8.7043,0;-.6773,-6.7345,0;-1.6622,-6.5612,0;-1.8354,-7.5461,0;-.8506,-7.7194,0;3.7975,-1.1119,0;2.8576,-1.4532,0;2.5163,-.5133,0;3.4562,-.1719,0;3.1149,.768,0;
Duplicates	ChEBI187961_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187961_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187961_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187961_s0.sdf