CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192223 (105874)

Formula C₄₀H₅₂O

MW 548.85

InChIKey MSJNXGZSUAPJJA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 41

Number_Rings 2

Number_Bonds 94

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 2

XLogP3 0

XLogP 10.78

logP 11.1286

PSA 20.23

MR 184.646

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.80353

PM7_Total_Energy_ev -5907.47622

PM7_Electronic_Energy_ev -56088.53811

PM7_Dipole_Debye 3.43494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.964

PM7_LUMO_Energy_ev -1.046

PM7_COSMO_Area_square_ang 675.33

PM7_COSMO_Volue_cubic_ang 773.83

PM7_Electron_Affinity_ev 1.046

PM7_Ionization_Energy_ev 7.964

PM7_Energy_Gap_ev 6.918

PM7_Global_Hardness_ev 3.459

PM7_Global_Softness_ev 0.28910089621277824

PM7_Chemical_Potential_ev -4.505

PM7_Electronigativity_ev 4.505

PM7_Back_Donation_Energy_ev -0.86475

PM7_Electrophilicity_ev 2.93365495808037

OPENEYE_Name (1~{R},4~{Z})-3,5,5-trimethyl-4-[(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E})-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-2,4-dien-1-ylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]cyclohex-2-en-1-ol

SMILES C1=CC(C(=CC=C(C=CC=C(C=CC=CC(=CC=CC(=CC=C2C(=CC(CC2(C)C)O)C)C)C)C)C)C(=C1)C)(C)C

Canonical_SMILES C/C(=CC=CC(=C/C=C/1C(=C[C@@H](CC1(C)C)O)C)C)/C=C/C=C/C(=C/C=CC(=CC=C1/C(=CC=CC1(C)C)C)C)/C

InChI 1/C40H52O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-28,36,41H,29H2,1-10H3

InChI_3D 1S/C40H52O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-28,36,41H,29H2,1-10H3/b16-11+,17-12+,20-13+,21-14+,30-18+,31-19+,32-23+,33-24+,37-25+,38-26+/t36-/m0/s1

AuxInfo 1/0/N:35,36,33,34,31,32,37,38,39,40,13,14,15,16,1,17,18,21,22,19,20,2,11,12,9,10,3,4,27,25,26,23,24,5,6,28,7,8,29,30,41/E:(7,8)(9,10)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;d2;d4;s5;s6;w7;w8;s9;s10;;s13;;;w13;w14;w15;w16;s15;s16;w11s19;w12s20;s17w21;s18w22;;s4s27;s3s7;s8s27;s5;s6;s23;s24;s25;s26;s29;s29;s30;s30;s28;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s27;s27;s28;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;/rC:.8675,-.4975,0;;1.735,0,0;-4.325,16.0142,0;0,1.0052,0;-4.3293,15.0142,0;.8675,1.5129,0;-5.1947,14.5129,0;.8675,3.2629,0;-5.1947,12.7629,0;1.7335,3.7629,0;-6.0607,12.2629,0;-1.7306,7.7629,0;-2.5966,8.2629,0;.8675,6.2629,0;-5.1947,9.7629,0;-.8645,8.2629,0;-3.4626,7.7629,0;.8675,5.2629,0;-5.1947,10.7629,0;.0015,6.7629,0;-4.3286,9.2629,0;1.7335,4.7629,0;-6.0607,11.2629,0;.0015,7.7629,0;-4.3286,8.2629,0;-6.0689,16.0219,0;-5.1948,16.5181,0;1.735,1.0052,0;-6.0645,15.0168,0;-.8675,1.5026,0;-3.464,14.5129,0;2.5996,5.2629,0;-6.9267,10.7629,0;.8675,8.2629,0;-5.1947,7.7629,0;2.0807,1.9435,0;3.4578,.6979,0;-7.7886,15.3164,0;-6.406,14.0769,0;-4.5494,17.2819,0;.8675,-.9975,0;-.4326,-.2506,0;2.1676,-.2506,0;-3.8913,16.2629,0;.4345,3.5129,0;-4.7617,12.5129,0;2.1665,3.5129,0;-6.4937,12.5129,0;-1.7306,7.2629,0;-2.5966,8.7629,0;1.3005,6.5129,0;-5.6277,9.5129,0;-.8645,8.7629,0;-3.4626,7.2629,0;.4345,5.0129,0;-4.7617,11.0129,0;-.4315,6.5129,0;-3.8956,9.5129,0;-6.2383,16.4923,0;-6.5613,15.9348,0;-5.5141,16.9028,0;-1.1162,1.0689,0;-1.3012,1.7514,0;-.6188,1.9364,0;-3.7147,14.0803,0;-3.2134,14.9456,0;-3.0314,14.2623,0;2.3496,5.6959,0;2.8496,4.8299,0;3.0326,5.5129,0;-6.6767,10.3299,0;-7.1767,11.1959,0;-7.3597,10.5129,0;.6175,8.6959,0;1.1175,7.8299,0;1.3005,8.5129,0;-4.9447,7.3299,0;-5.4447,8.1959,0;-5.6277,7.5129,0;1.6115,2.1164,0;2.5499,1.7707,0;2.2536,2.4127,0;3.5456,1.1902,0;3.95,.6101,0;3.37,.2057,0;-7.703,15.809,0;-7.8742,14.8237,0;-8.2813,15.402,0;-6.8759,14.2477,0;-5.9361,13.9061,0;-6.5768,13.607,0;-4.7188,17.7523,0;

Duplicates ChEBI192223

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192223.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192223.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192223.sdf

Formula	C₄₀H₅₂O
MW	548.85
InChIKey	MSJNXGZSUAPJJA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	41
Number_Rings	2
Number_Bonds	94
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	2
XLogP3	0
XLogP	10.78
logP	11.1286
PSA	20.23
MR	184.646
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.80353
PM7_Total_Energy_ev	-5907.47622
PM7_Electronic_Energy_ev	-56088.53811
PM7_Dipole_Debye	3.43494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.964
PM7_LUMO_Energy_ev	-1.046
PM7_COSMO_Area_square_ang	675.33
PM7_COSMO_Volue_cubic_ang	773.83
PM7_Electron_Affinity_ev	1.046
PM7_Ionization_Energy_ev	7.964
PM7_Energy_Gap_ev	6.918
PM7_Global_Hardness_ev	3.459
PM7_Global_Softness_ev	0.28910089621277824
PM7_Chemical_Potential_ev	-4.505
PM7_Electronigativity_ev	4.505
PM7_Back_Donation_Energy_ev	-0.86475
PM7_Electrophilicity_ev	2.93365495808037
OPENEYE_Name	(1~{R},4~{Z})-3,5,5-trimethyl-4-[(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E})-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-2,4-dien-1-ylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]cyclohex-2-en-1-ol
SMILES	C1=CC(C(=CC=C(C=CC=C(C=CC=CC(=CC=CC(=CC=C2C(=CC(CC2(C)C)O)C)C)C)C)C)C(=C1)C)(C)C
Canonical_SMILES	C/C(=CC=CC(=C/C=C/1C(=C[C@@H](CC1(C)C)O)C)C)/C=C/C=C/C(=C/C=CC(=CC=C1/C(=CC=CC1(C)C)C)C)/C
InChI	1/C40H52O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-28,36,41H,29H2,1-10H3
InChI_3D	1S/C40H52O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-28,36,41H,29H2,1-10H3/b16-11+,17-12+,20-13+,21-14+,30-18+,31-19+,32-23+,33-24+,37-25+,38-26+/t36-/m0/s1
AuxInfo	1/0/N:35,36,33,34,31,32,37,38,39,40,13,14,15,16,1,17,18,21,22,19,20,2,11,12,9,10,3,4,27,25,26,23,24,5,6,28,7,8,29,30,41/E:(7,8)(9,10)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;d2;d4;s5;s6;w7;w8;s9;s10;;s13;;;w13;w14;w15;w16;s15;s16;w11s19;w12s20;s17w21;s18w22;;s4s27;s3s7;s8s27;s5;s6;s23;s24;s25;s26;s29;s29;s30;s30;s28;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s27;s27;s28;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;/rC:.8675,-.4975,0;;1.735,0,0;-4.325,16.0142,0;0,1.0052,0;-4.3293,15.0142,0;.8675,1.5129,0;-5.1947,14.5129,0;.8675,3.2629,0;-5.1947,12.7629,0;1.7335,3.7629,0;-6.0607,12.2629,0;-1.7306,7.7629,0;-2.5966,8.2629,0;.8675,6.2629,0;-5.1947,9.7629,0;-.8645,8.2629,0;-3.4626,7.7629,0;.8675,5.2629,0;-5.1947,10.7629,0;.0015,6.7629,0;-4.3286,9.2629,0;1.7335,4.7629,0;-6.0607,11.2629,0;.0015,7.7629,0;-4.3286,8.2629,0;-6.0689,16.0219,0;-5.1948,16.5181,0;1.735,1.0052,0;-6.0645,15.0168,0;-.8675,1.5026,0;-3.464,14.5129,0;2.5996,5.2629,0;-6.9267,10.7629,0;.8675,8.2629,0;-5.1947,7.7629,0;2.0807,1.9435,0;3.4578,.6979,0;-7.7886,15.3164,0;-6.406,14.0769,0;-4.5494,17.2819,0;.8675,-.9975,0;-.4326,-.2506,0;2.1676,-.2506,0;-3.8913,16.2629,0;.4345,3.5129,0;-4.7617,12.5129,0;2.1665,3.5129,0;-6.4937,12.5129,0;-1.7306,7.2629,0;-2.5966,8.7629,0;1.3005,6.5129,0;-5.6277,9.5129,0;-.8645,8.7629,0;-3.4626,7.2629,0;.4345,5.0129,0;-4.7617,11.0129,0;-.4315,6.5129,0;-3.8956,9.5129,0;-6.2383,16.4923,0;-6.5613,15.9348,0;-5.5141,16.9028,0;-1.1162,1.0689,0;-1.3012,1.7514,0;-.6188,1.9364,0;-3.7147,14.0803,0;-3.2134,14.9456,0;-3.0314,14.2623,0;2.3496,5.6959,0;2.8496,4.8299,0;3.0326,5.5129,0;-6.6767,10.3299,0;-7.1767,11.1959,0;-7.3597,10.5129,0;.6175,8.6959,0;1.1175,7.8299,0;1.3005,8.5129,0;-4.9447,7.3299,0;-5.4447,8.1959,0;-5.6277,7.5129,0;1.6115,2.1164,0;2.5499,1.7707,0;2.2536,2.4127,0;3.5456,1.1902,0;3.95,.6101,0;3.37,.2057,0;-7.703,15.809,0;-7.8742,14.8237,0;-8.2813,15.402,0;-6.8759,14.2477,0;-5.9361,13.9061,0;-6.5768,13.607,0;-4.7188,17.7523,0;
Duplicates	ChEBI192223
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192223.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192223.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192223.sdf