CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177903 (94130)

Formula C₂₇H₃₆O₂

MW 392.58

InChIKey QUMCCRHAAVCYTC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.58

logP 6.6023

PSA 37.3

MR 127.099

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.18707

PM7_Total_Energy_ev -4390.95809

PM7_Electronic_Energy_ev -35788.21783

PM7_Dipole_Debye 5.57501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.376

PM7_LUMO_Energy_ev -1.147

PM7_COSMO_Area_square_ang 492.9

PM7_COSMO_Volue_cubic_ang 556.98

PM7_Electron_Affinity_ev 1.147

PM7_Ionization_Energy_ev 8.376

PM7_Energy_Gap_ev 7.229

PM7_Global_Hardness_ev 3.6145

PM7_Global_Softness_ev 0.2766634389265459

PM7_Chemical_Potential_ev -4.7615

PM7_Electronigativity_ev 4.7615

PM7_Back_Donation_Energy_ev -0.903625

PM7_Electrophilicity_ev 3.136240455111357

OPENEYE_Name (2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E})-15-[(1~{R},4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohex-2-en-1-yl]-4,9,13-trimethyl-pentadeca-2,4,6,8,10,12,14-heptaenal

SMILES C1=C(C(C(CC1O)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=O)C)C)C)C

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

InChI 1/C27H36O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-19,25-26,29H,20H2,1-6H3

InChI_3D 1S/C27H36O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-19,25-26,29H,20H2,1-6H3/b8-7+,13-9+,15-10+,17-16+,21-11+,22-12+,23-14+/t25-,26-/m0/s1

AuxInfo 1/0/N:23,24,25,22,26,27,3,4,5,6,9,10,7,11,8,12,13,14,1,18,15,16,17,2,19,20,21,28,29/E:(5,6)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;;w5;w6;s3;s4;s5;;w12;s6;s7w9;s8w10;w11s12;;s1s18;s2s13;s18s20;s2;s15;s16;s17;s21;s21;d14;s19;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;/rC:;-.8675,.4975,0;-5.1314,6.9,0;-5.7757,7.6648,0;-4.5232,3.4898,0;-6.384,11.0751,0;-5.1675,4.2545,0;-5.7397,10.3103,0;-5.4716,5.9597,0;-5.4356,8.6052,0;-4.8634,2.5494,0;-3.2346,1.9602,0;-2.5903,1.1954,0;-6.0438,12.0155,0;-4.8273,5.1949,0;-6.0799,9.37,0;-4.2191,1.7846,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-3.8428,5.3705,0;-7.0643,9.1944,0;-4.5592,.8443,0;-1.1275,3.3488,0;1.1275,3.3488,0;-5.0593,12.1911,0;2.5912,.7997,0;0,-.5,0;-4.6392,6.9878,0;-6.268,7.577,0;-4.031,3.5776,0;-6.8762,10.9873,0;-5.6597,4.1667,0;-5.2474,10.3981,0;-5.9638,5.8719,0;-4.9433,8.693,0;-5.3556,2.4616,0;-3.0645,2.4304,0;-2.7604,.7252,0;-6.3659,12.3979,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-1.0404,1.9719,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-3.7551,4.8783,0;-3.9306,5.8627,0;-3.3506,5.4583,0;-7.1521,9.6866,0;-6.9765,8.7022,0;-7.5565,9.1066,0;-4.0891,.6742,0;-4.7293,.3741,0;-5.0294,1.0143,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;2.9122,.4164,0;

Duplicates ChEBI177903

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177903.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177903.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177903.sdf

Formula	C₂₇H₃₆O₂
MW	392.58
InChIKey	QUMCCRHAAVCYTC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.58
logP	6.6023
PSA	37.3
MR	127.099
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.18707
PM7_Total_Energy_ev	-4390.95809
PM7_Electronic_Energy_ev	-35788.21783
PM7_Dipole_Debye	5.57501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.376
PM7_LUMO_Energy_ev	-1.147
PM7_COSMO_Area_square_ang	492.9
PM7_COSMO_Volue_cubic_ang	556.98
PM7_Electron_Affinity_ev	1.147
PM7_Ionization_Energy_ev	8.376
PM7_Energy_Gap_ev	7.229
PM7_Global_Hardness_ev	3.6145
PM7_Global_Softness_ev	0.2766634389265459
PM7_Chemical_Potential_ev	-4.7615
PM7_Electronigativity_ev	4.7615
PM7_Back_Donation_Energy_ev	-0.903625
PM7_Electrophilicity_ev	3.136240455111357
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E})-15-[(1~{R},4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohex-2-en-1-yl]-4,9,13-trimethyl-pentadeca-2,4,6,8,10,12,14-heptaenal
SMILES	C1=C(C(C(CC1O)(C)C)C=CC(=CC=CC(=CC=CC=C(C=CC=O)C)C)C)C
Canonical_SMILES	O=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)C)C)/C
InChI	1/C27H36O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-19,25-26,29H,20H2,1-6H3
InChI_3D	1S/C27H36O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-19,25-26,29H,20H2,1-6H3/b8-7+,13-9+,15-10+,17-16+,21-11+,22-12+,23-14+/t25-,26-/m0/s1
AuxInfo	1/0/N:23,24,25,22,26,27,3,4,5,6,9,10,7,11,8,12,13,14,1,18,15,16,17,2,19,20,21,28,29/E:(5,6)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;;w5;w6;s3;s4;s5;;w12;s6;s7w9;s8w10;w11s12;;s1s18;s2s13;s18s20;s2;s15;s16;s17;s21;s21;d14;s19;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;/rC:;-.8675,.4975,0;-5.1314,6.9,0;-5.7757,7.6648,0;-4.5232,3.4898,0;-6.384,11.0751,0;-5.1675,4.2545,0;-5.7397,10.3103,0;-5.4716,5.9597,0;-5.4356,8.6052,0;-4.8634,2.5494,0;-3.2346,1.9602,0;-2.5903,1.1954,0;-6.0438,12.0155,0;-4.8273,5.1949,0;-6.0799,9.37,0;-4.2191,1.7846,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-3.8428,5.3705,0;-7.0643,9.1944,0;-4.5592,.8443,0;-1.1275,3.3488,0;1.1275,3.3488,0;-5.0593,12.1911,0;2.5912,.7997,0;0,-.5,0;-4.6392,6.9878,0;-6.268,7.577,0;-4.031,3.5776,0;-6.8762,10.9873,0;-5.6597,4.1667,0;-5.2474,10.3981,0;-5.9638,5.8719,0;-4.9433,8.693,0;-5.3556,2.4616,0;-3.0645,2.4304,0;-2.7604,.7252,0;-6.3659,12.3979,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-1.0404,1.9719,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-3.7551,4.8783,0;-3.9306,5.8627,0;-3.3506,5.4583,0;-7.1521,9.6866,0;-6.9765,8.7022,0;-7.5565,9.1066,0;-4.0891,.6742,0;-4.7293,.3741,0;-5.0294,1.0143,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.5099,3.0266,0;1.4497,3.7312,0;2.9122,.4164,0;
Duplicates	ChEBI177903
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177903.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177903.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177903.sdf