CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17457 (6395)

Formula C₂₂H₃₀O

MW 310.48

InChIKey NGISIFNAHMKVQR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 5

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 5.99

logP 6.2731

PSA 17.07

MR 102.85

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.47585

PM7_Total_Energy_ev -3401.30083

PM7_Electronic_Energy_ev -26210.97734

PM7_Dipole_Debye 6.29458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.551

PM7_LUMO_Energy_ev -0.89

PM7_COSMO_Area_square_ang 398.43

PM7_COSMO_Volue_cubic_ang 445.05

PM7_Electron_Affinity_ev 0.89

PM7_Ionization_Energy_ev 8.551

PM7_Energy_Gap_ev 7.661

PM7_Global_Hardness_ev 3.8305

PM7_Global_Softness_ev 0.26106252447461165

PM7_Chemical_Potential_ev -4.7205

PM7_Electronigativity_ev 4.7205

PM7_Back_Donation_Energy_ev -0.957625

PM7_Electrophilicity_ev 2.9086438128181697

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E},10~{E})-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-2,4,6,8,10-pentaenal

SMILES C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(=CC=CC=O)C)C

Canonical_SMILES O=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C)C

InChI 1/C22H30O/c1-18(10-6-7-17-23)11-8-12-19(2)14-15-21-20(3)13-9-16-22(21,4)5/h6-8,10-12,14-15,17H,9,13,16H2,1-5H3

InChI_3D 1S/C22H30O/c1-18(10-6-7-17-23)11-8-12-19(2)14-15-21-20(3)13-9-16-22(21,4)5/h6-8,10-12,14-15,17H,9,13,16H2,1-5H3/b7-6+,11-8+,15-14+,18-10+,19-12+

AuxInfo 1/0/N:20,19,18,21,22,5,7,6,15,9,8,10,14,4,3,16,11,13,12,2,1,17,23/E:(4,5)/rA:53nCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;;w5;w6;s5;s6;s7;s4w10;s8w9;s2;s14;s15;s1s16;s2;s12;s13;s17;s17;d11;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:-1.735,0,0;-.8675,-.4975,0;-2.6003,-.5013,0;-2.5988,-1.5013,0;-6.9326,.9925,0;-5.1962,-2.005,0;-7.7993,1.4912,0;-6.0629,-1.5063,0;-6.9311,-.0075,0;-4.3309,-1.5038,0;-7.8008,2.4912,0;-3.4641,-2.0025,0;-6.0644,-.5063,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-5.1991,-.005,0;-2.7195,.8296,0;-2.34,2.6473,0;-6.9355,2.9925,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-6.4999,1.2431,0;-5.1955,-2.505,0;-8.232,1.2406,0;-6.4956,-1.7569,0;-7.3638,-.2582,0;-4.3316,-1.0038,0;-8.2342,2.7406,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-2.9627,-3.0018,0;-3.9627,-3.0032,0;-3.462,-3.5025,0;-4.9485,-.4377,0;-5.4497,.4276,0;-4.7664,.2456,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;

Duplicates ChEBI17457

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17457.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17457.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17457.sdf

Formula	C₂₂H₃₀O
MW	310.48
InChIKey	NGISIFNAHMKVQR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	5
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	5.99
logP	6.2731
PSA	17.07
MR	102.85
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.47585
PM7_Total_Energy_ev	-3401.30083
PM7_Electronic_Energy_ev	-26210.97734
PM7_Dipole_Debye	6.29458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.551
PM7_LUMO_Energy_ev	-0.89
PM7_COSMO_Area_square_ang	398.43
PM7_COSMO_Volue_cubic_ang	445.05
PM7_Electron_Affinity_ev	0.89
PM7_Ionization_Energy_ev	8.551
PM7_Energy_Gap_ev	7.661
PM7_Global_Hardness_ev	3.8305
PM7_Global_Softness_ev	0.26106252447461165
PM7_Chemical_Potential_ev	-4.7205
PM7_Electronigativity_ev	4.7205
PM7_Back_Donation_Energy_ev	-0.957625
PM7_Electrophilicity_ev	2.9086438128181697
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E},10~{E})-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-2,4,6,8,10-pentaenal
SMILES	C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(=CC=CC=O)C)C
Canonical_SMILES	O=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C)C
InChI	1/C22H30O/c1-18(10-6-7-17-23)11-8-12-19(2)14-15-21-20(3)13-9-16-22(21,4)5/h6-8,10-12,14-15,17H,9,13,16H2,1-5H3
InChI_3D	1S/C22H30O/c1-18(10-6-7-17-23)11-8-12-19(2)14-15-21-20(3)13-9-16-22(21,4)5/h6-8,10-12,14-15,17H,9,13,16H2,1-5H3/b7-6+,11-8+,15-14+,18-10+,19-12+
AuxInfo	1/0/N:20,19,18,21,22,5,7,6,15,9,8,10,14,4,3,16,11,13,12,2,1,17,23/E:(4,5)/rA:53nCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;;w5;w6;s5;s6;s7;s4w10;s8w9;s2;s14;s15;s1s16;s2;s12;s13;s17;s17;d11;s3;s4;s5;s6;s7;s8;s9;s10;s11;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:-1.735,0,0;-.8675,-.4975,0;-2.6003,-.5013,0;-2.5988,-1.5013,0;-6.9326,.9925,0;-5.1962,-2.005,0;-7.7993,1.4912,0;-6.0629,-1.5063,0;-6.9311,-.0075,0;-4.3309,-1.5038,0;-7.8008,2.4912,0;-3.4641,-2.0025,0;-6.0644,-.5063,0;;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-5.1991,-.005,0;-2.7195,.8296,0;-2.34,2.6473,0;-6.9355,2.9925,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-6.4999,1.2431,0;-5.1955,-2.505,0;-8.232,1.2406,0;-6.4956,-1.7569,0;-7.3638,-.2582,0;-4.3316,-1.0038,0;-8.2342,2.7406,0;.4925,.0863,0;.1701,-.4702,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-2.9627,-3.0018,0;-3.9627,-3.0032,0;-3.462,-3.5025,0;-4.9485,-.4377,0;-5.4497,.4276,0;-4.7664,.2456,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;
Duplicates	ChEBI17457
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17457.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17457.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17457.sdf