CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193445_s0 (106786)

Formula C₂₀H₃₀O

MW 286.46

InChIKey SOXVEHBWUOFNNT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

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 0

XLogP3 0

XLogP 3.6

logP 5.9409

PSA 17.07

MR 94.444

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.30166

PM7_Total_Energy_ev -3156.46985

PM7_Electronic_Energy_ev -25936.92133

PM7_Dipole_Debye 2.95613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.044

PM7_LUMO_Energy_ev -0.126

PM7_COSMO_Area_square_ang 336.29

PM7_COSMO_Volue_cubic_ang 422.95

PM7_Electron_Affinity_ev 0.126

PM7_Ionization_Energy_ev 9.044

PM7_Energy_Gap_ev 8.918

PM7_Global_Hardness_ev 4.459

PM7_Global_Softness_ev 0.22426553038797936

PM7_Chemical_Potential_ev -4.585

PM7_Electronigativity_ev 4.585

PM7_Back_Donation_Energy_ev -1.11475

PM7_Electrophilicity_ev 2.3572802197802196

OPENEYE_Name (2~{E},6~{E},9~{E})-2,6-dimethyl-10-[(1~{S})-4-methylcyclohex-3-en-1-yl]undeca-2,6,9-trienal

SMILES C1=C(CCC(C1)C(=CCC=C(C)CCC=C(C=O)C)C)C

Canonical_SMILES O=C/C(=C/CC/C(=C/C/C=C(/[C@H]1CCC(=CC1)C)C)/C)/C

InChI 1/C20H30O/c1-16(7-5-9-18(3)15-21)8-6-10-19(4)20-13-11-17(2)12-14-20/h8-11,15,20H,5-7,12-14H2,1-4H3

InChI_3D 1S/C20H30O/c1-16(7-5-9-18(3)15-21)8-6-10-19(4)20-13-11-17(2)12-14-20/h8-11,15,20H,5-7,12-14H2,1-4H3/b16-8+,18-9+,19-10+/t20-/m1/s1

AuxInfo 1/0/N:17,14,15,16,19,18,20,5,3,4,1,11,10,12,6,9,2,7,8,13,21/rA:51cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;w3s6;w4;w5;s1;s2;s11;s8s10s12;s2;s7;s8;s9;s4s5;s3;s9s19;d6;s1;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-.8675,.4975,0;;-4.9933,7.9374,0;-2.112,3.1732,0;-3.4006,4.7027,0;-6.622,8.5266,0;-5.9777,7.7618,0;-1.1275,3.3488,0;-3.0604,5.6431,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-6.3179,6.8215,0;-.7873,4.2891,0;-2.0759,5.8187,0;-2.7563,3.938,0;-4.349,7.1727,0;-3.7047,6.4079,0;-7.6065,8.351,0;-1.3001,.2469,0;-4.8232,8.4076,0;-2.2821,2.703,0;-3.8928,4.6149,0;-6.4519,8.9968,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-6.7881,6.9916,0;-5.8477,6.6514,0;-6.488,6.3513,0;-.3172,4.119,0;-1.2575,4.4592,0;-.6173,4.7593,0;-1.9881,5.3265,0;-2.1637,6.3109,0;-1.5837,5.9065,0;-3.1387,3.6158,0;-2.3739,4.2601,0;-4.7314,6.8505,0;-3.9666,7.4948,0;-3.3223,6.73,0;-4.0871,6.0857,0;

Duplicates ChEBI193445_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193445_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193445_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193445_s0.sdf

Formula	C₂₀H₃₀O
MW	286.46
InChIKey	SOXVEHBWUOFNNT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
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	0
XLogP3	0
XLogP	3.6
logP	5.9409
PSA	17.07
MR	94.444
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.30166
PM7_Total_Energy_ev	-3156.46985
PM7_Electronic_Energy_ev	-25936.92133
PM7_Dipole_Debye	2.95613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.044
PM7_LUMO_Energy_ev	-0.126
PM7_COSMO_Area_square_ang	336.29
PM7_COSMO_Volue_cubic_ang	422.95
PM7_Electron_Affinity_ev	0.126
PM7_Ionization_Energy_ev	9.044
PM7_Energy_Gap_ev	8.918
PM7_Global_Hardness_ev	4.459
PM7_Global_Softness_ev	0.22426553038797936
PM7_Chemical_Potential_ev	-4.585
PM7_Electronigativity_ev	4.585
PM7_Back_Donation_Energy_ev	-1.11475
PM7_Electrophilicity_ev	2.3572802197802196
OPENEYE_Name	(2~{E},6~{E},9~{E})-2,6-dimethyl-10-[(1~{S})-4-methylcyclohex-3-en-1-yl]undeca-2,6,9-trienal
SMILES	C1=C(CCC(C1)C(=CCC=C(C)CCC=C(C=O)C)C)C
Canonical_SMILES	O=C/C(=C/CC/C(=C/C/C=C(/[C@H]1CCC(=CC1)C)C)/C)/C
InChI	1/C20H30O/c1-16(7-5-9-18(3)15-21)8-6-10-19(4)20-13-11-17(2)12-14-20/h8-11,15,20H,5-7,12-14H2,1-4H3
InChI_3D	1S/C20H30O/c1-16(7-5-9-18(3)15-21)8-6-10-19(4)20-13-11-17(2)12-14-20/h8-11,15,20H,5-7,12-14H2,1-4H3/b16-8+,18-9+,19-10+/t20-/m1/s1
AuxInfo	1/0/N:17,14,15,16,19,18,20,5,3,4,1,11,10,12,6,9,2,7,8,13,21/rA:51cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;w3s6;w4;w5;s1;s2;s11;s8s10s12;s2;s7;s8;s9;s4s5;s3;s9s19;d6;s1;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-.8675,.4975,0;;-4.9933,7.9374,0;-2.112,3.1732,0;-3.4006,4.7027,0;-6.622,8.5266,0;-5.9777,7.7618,0;-1.1275,3.3488,0;-3.0604,5.6431,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;-6.3179,6.8215,0;-.7873,4.2891,0;-2.0759,5.8187,0;-2.7563,3.938,0;-4.349,7.1727,0;-3.7047,6.4079,0;-7.6065,8.351,0;-1.3001,.2469,0;-4.8232,8.4076,0;-2.2821,2.703,0;-3.8928,4.6149,0;-6.4519,8.9968,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-6.7881,6.9916,0;-5.8477,6.6514,0;-6.488,6.3513,0;-.3172,4.119,0;-1.2575,4.4592,0;-.6173,4.7593,0;-1.9881,5.3265,0;-2.1637,6.3109,0;-1.5837,5.9065,0;-3.1387,3.6158,0;-2.3739,4.2601,0;-4.7314,6.8505,0;-3.9666,7.4948,0;-3.3223,6.73,0;-4.0871,6.0857,0;
Duplicates	ChEBI193445_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193445_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193445_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193445_s0.sdf