CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187374 (101805)

Formula C₄₁H₅₆O₃

MW 596.89

InChIKey DFOYVSCLGRVGJK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 44

Number_Rings 1

Number_Bonds 100

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 9.88

logP 10.5466

PSA 46.53

MR 193.624

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.66315

PM7_Total_Energy_ev -6675.13231

PM7_Electronic_Energy_ev -64699.83699

PM7_Dipole_Debye 5.15683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.096

PM7_LUMO_Energy_ev -1.118

PM7_COSMO_Area_square_ang 741.93

PM7_COSMO_Volue_cubic_ang 842.31

PM7_Electron_Affinity_ev 1.118

PM7_Ionization_Energy_ev 8.096

PM7_Energy_Gap_ev 6.978

PM7_Global_Hardness_ev 3.489

PM7_Global_Softness_ev 0.2866150759529951

PM7_Chemical_Potential_ev -4.607

PM7_Electronigativity_ev 4.607

PM7_Back_Donation_Energy_ev -0.87225

PM7_Electrophilicity_ev 3.0416235310977355

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E})-17-[(4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-2-[(1~{E},3~{E},5~{E})-8-methoxy-4,8-dimethyl-nona-1,3,5-trienyl]-6,11,15-trimethyl-heptadeca-2,4,6,8,10,12,14,16-octaenal

SMILES C1(=C(CC(CC1(C)C)O)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C=CCC(C)(C)OC)C)C=O)C)C)C

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

InChI 1/C41H56O3/c1-32(19-13-20-35(4)26-27-39-36(5)29-38(43)30-40(39,6)7)17-11-12-18-33(2)21-14-24-37(31-42)25-15-22-34(3)23-16-28-41(8,9)44-10/h11-27,31,38,43H,28-30H2,1-10H3

InChI_3D 1S/C41H56O3/c1-32(19-13-20-35(4)26-27-39-36(5)29-38(43)30-40(39,6)7)17-11-12-18-33(2)21-14-24-37(31-42)25-15-22-34(3)23-16-28-41(8,9)44-10/h11-27,31,38,43H,28-30H2,1-10H3/b12-11+,19-13+,21-14+,23-16+,25-15+,27-26+,32-17+,33-18+,34-22+,35-20+,37-24+/t38-/m1/s1

AuxInfo 1/0/N:33,32,34,31,30,35,36,37,38,39,6,5,9,8,7,19,15,14,12,17,11,16,18,13,10,4,3,40,26,27,20,24,23,25,22,2,21,28,1,29,41,42,43,44/E:(6,7)(8,9)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;;;;w7;w8;w9;s8;s5;s6;s7;s9;;w18;;s10w13s20;s4w17;s11w14;s12w15;w16s18;s2;;s26s27;s1s27;s2;s22;s23;s24;s25;s29;s29;;;;s19;s37s38s40;d20;s28;s39s41;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s26;s26;s27;s27;s28;s30;s30;s30;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;s43;/rC:-1.735,0,0;-.8675,-.4975,0;-2.6003,-.5013,0;-2.5988,-1.5013,0;-9.527,-1.5113,0;-8.6603,-2.0101,0;-13.8637,2.9824,0;-11.2634,1.4862,0;-5.1962,-2.005,0;-12.9969,2.4837,0;-10.3967,.9874,0;-6.0629,-1.5063,0;-11.2649,2.4862,0;-9.5285,-.5113,0;-7.795,-1.5088,0;-14.729,2.4811,0;-4.3309,-1.5038,0;-16.461,2.4786,0;-17.3278,2.9774,0;-12.1331,3.9849,0;-12.1317,2.9849,0;-3.4641,-2.0025,0;-10.3952,-.0126,0;-6.9282,-2.0075,0;-15.5957,2.9799,0;;-.8675,1.5129,0;0,1.0052,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-11.2605,-.5138,0;-6.9268,-3.0075,0;-15.5972,3.9799,0;-2.7195,.8296,0;-2.34,2.6473,0;-18.5571,1.1096,0;-19.9237,1.4736,0;-20.0609,3.7055,0;-18.1931,2.4761,0;-19.0584,1.9749,0;-12.9999,4.4837,0;.605,2.6473,0;-19.5597,2.8402,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-9.9597,-1.7619,0;-8.6596,-2.5101,0;-13.8644,3.4824,0;-11.6961,1.2355,0;-5.1955,-2.505,0;-12.9962,1.9837,0;-9.964,1.2381,0;-6.0637,-1.0063,0;-10.8323,2.7368,0;-9.0958,-.2607,0;-7.7957,-1.0088,0;-14.7283,1.9811,0;-4.3316,-1.0038,0;-16.4603,1.9786,0;-17.3285,3.4774,0;-11.7005,4.2355,0;.4925,.0863,0;.1701,-.4702,0;-1.1896,1.8953,0;-.5454,1.8953,0;.4922,.9174,0;-.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;-11.5112,-.0812,0;-11.0099,-.9465,0;-11.6932,-.7645,0;-6.4268,-3.0068,0;-7.4268,-3.0083,0;-6.9261,-3.5075,0;-16.0972,3.9792,0;-15.0972,3.9806,0;-15.5979,4.4799,0;-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;-18.1245,1.3602,0;-18.9898,.8589,0;-18.3065,.6769,0;-19.6731,1.041,0;-20.1743,1.9063,0;-20.3563,1.223,0;-20.4936,3.4548,0;-19.6283,3.9561,0;-20.3115,4.1381,0;-17.9425,2.0435,0;-18.4437,2.9088,0;1.0977,2.7322,0;

Duplicates ChEBI187374

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187374.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187374.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187374.sdf

Formula	C₄₁H₅₆O₃
MW	596.89
InChIKey	DFOYVSCLGRVGJK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	44
Number_Rings	1
Number_Bonds	100
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	9.88
logP	10.5466
PSA	46.53
MR	193.624
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.66315
PM7_Total_Energy_ev	-6675.13231
PM7_Electronic_Energy_ev	-64699.83699
PM7_Dipole_Debye	5.15683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.096
PM7_LUMO_Energy_ev	-1.118
PM7_COSMO_Area_square_ang	741.93
PM7_COSMO_Volue_cubic_ang	842.31
PM7_Electron_Affinity_ev	1.118
PM7_Ionization_Energy_ev	8.096
PM7_Energy_Gap_ev	6.978
PM7_Global_Hardness_ev	3.489
PM7_Global_Softness_ev	0.2866150759529951
PM7_Chemical_Potential_ev	-4.607
PM7_Electronigativity_ev	4.607
PM7_Back_Donation_Energy_ev	-0.87225
PM7_Electrophilicity_ev	3.0416235310977355
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E})-17-[(4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-2-[(1~{E},3~{E},5~{E})-8-methoxy-4,8-dimethyl-nona-1,3,5-trienyl]-6,11,15-trimethyl-heptadeca-2,4,6,8,10,12,14,16-octaenal
SMILES	C1(=C(CC(CC1(C)C)O)C)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC=C(C=CCC(C)(C)OC)C)C=O)C)C)C
Canonical_SMILES	O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)C)C)/C)/C=C/C=C(/C=C/CC(OC)(C)C)C
InChI	1/C41H56O3/c1-32(19-13-20-35(4)26-27-39-36(5)29-38(43)30-40(39,6)7)17-11-12-18-33(2)21-14-24-37(31-42)25-15-22-34(3)23-16-28-41(8,9)44-10/h11-27,31,38,43H,28-30H2,1-10H3
InChI_3D	1S/C41H56O3/c1-32(19-13-20-35(4)26-27-39-36(5)29-38(43)30-40(39,6)7)17-11-12-18-33(2)21-14-24-37(31-42)25-15-22-34(3)23-16-28-41(8,9)44-10/h11-27,31,38,43H,28-30H2,1-10H3/b12-11+,19-13+,21-14+,23-16+,25-15+,27-26+,32-17+,33-18+,34-22+,35-20+,37-24+/t38-/m1/s1
AuxInfo	1/0/N:33,32,34,31,30,35,36,37,38,39,6,5,9,8,7,19,15,14,12,17,11,16,18,13,10,4,3,40,26,27,20,24,23,25,22,2,21,28,1,29,41,42,43,44/E:(6,7)(8,9)/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;;;;w7;w8;w9;s8;s5;s6;s7;s9;;w18;;s10w13s20;s4w17;s11w14;s12w15;w16s18;s2;;s26s27;s1s27;s2;s22;s23;s24;s25;s29;s29;;;;s19;s37s38s40;d20;s28;s39s41;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s26;s26;s27;s27;s28;s30;s30;s30;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;s43;/rC:-1.735,0,0;-.8675,-.4975,0;-2.6003,-.5013,0;-2.5988,-1.5013,0;-9.527,-1.5113,0;-8.6603,-2.0101,0;-13.8637,2.9824,0;-11.2634,1.4862,0;-5.1962,-2.005,0;-12.9969,2.4837,0;-10.3967,.9874,0;-6.0629,-1.5063,0;-11.2649,2.4862,0;-9.5285,-.5113,0;-7.795,-1.5088,0;-14.729,2.4811,0;-4.3309,-1.5038,0;-16.461,2.4786,0;-17.3278,2.9774,0;-12.1331,3.9849,0;-12.1317,2.9849,0;-3.4641,-2.0025,0;-10.3952,-.0126,0;-6.9282,-2.0075,0;-15.5957,2.9799,0;;-.8675,1.5129,0;0,1.0052,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-11.2605,-.5138,0;-6.9268,-3.0075,0;-15.5972,3.9799,0;-2.7195,.8296,0;-2.34,2.6473,0;-18.5571,1.1096,0;-19.9237,1.4736,0;-20.0609,3.7055,0;-18.1931,2.4761,0;-19.0584,1.9749,0;-12.9999,4.4837,0;.605,2.6473,0;-19.5597,2.8402,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-9.9597,-1.7619,0;-8.6596,-2.5101,0;-13.8644,3.4824,0;-11.6961,1.2355,0;-5.1955,-2.505,0;-12.9962,1.9837,0;-9.964,1.2381,0;-6.0637,-1.0063,0;-10.8323,2.7368,0;-9.0958,-.2607,0;-7.7957,-1.0088,0;-14.7283,1.9811,0;-4.3316,-1.0038,0;-16.4603,1.9786,0;-17.3285,3.4774,0;-11.7005,4.2355,0;.4925,.0863,0;.1701,-.4702,0;-1.1896,1.8953,0;-.5454,1.8953,0;.4922,.9174,0;-.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;-11.5112,-.0812,0;-11.0099,-.9465,0;-11.6932,-.7645,0;-6.4268,-3.0068,0;-7.4268,-3.0083,0;-6.9261,-3.5075,0;-16.0972,3.9792,0;-15.0972,3.9806,0;-15.5979,4.4799,0;-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;-18.1245,1.3602,0;-18.9898,.8589,0;-18.3065,.6769,0;-19.6731,1.041,0;-20.1743,1.9063,0;-20.3563,1.223,0;-20.4936,3.4548,0;-19.6283,3.9561,0;-20.3115,4.1381,0;-17.9425,2.0435,0;-18.4437,2.9088,0;1.0977,2.7322,0;
Duplicates	ChEBI187374
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187374.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187374.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187374.sdf