CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177902 (94129)

Formula C₂₇H₃₆O₂

MW 392.58

InChIKey HQPQTQQUHPFUOA-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 1

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 6.18

logP 6.7464

PSA 37.3

MR 127.099

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.88306

PM7_Total_Energy_ev -4391.1645

PM7_Electronic_Energy_ev -35494.8923

PM7_Dipole_Debye 3.75948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.153

PM7_LUMO_Energy_ev -1.037

PM7_COSMO_Area_square_ang 494.62

PM7_COSMO_Volue_cubic_ang 550.98

PM7_Electron_Affinity_ev 1.037

PM7_Ionization_Energy_ev 8.153

PM7_Energy_Gap_ev 7.116

PM7_Global_Hardness_ev 3.558

PM7_Global_Softness_ev 0.2810567734682406

PM7_Chemical_Potential_ev -4.595

PM7_Electronigativity_ev 4.595

PM7_Back_Donation_Energy_ev -0.8895

PM7_Electrophilicity_ev 2.9671198707138844

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

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

Canonical_SMILES O=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

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/h7-18,25,29H,19-20H2,1-6H3

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/h7-18,25,29H,19-20H2,1-6H3/b8-7+,13-9+,15-10+,17-16+,21-11+,22-12+,23-14+/t25-/m1/s1

AuxInfo 1/0/N:24,25,23,22,26,27,5,6,7,8,11,12,9,13,10,4,3,14,18,19,16,17,15,2,20,1,21,28,29/E:(5,6)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;;;w7;w8;s5;s6;s7;s8;s4w13;s9w11;s10w12;s2;;s18s19;s1s19;s2;s15;s16;s17;s21;s21;d14;s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;/rC:-1.735,0,0;-.8675,-.4975,0;-2.6003,-.5013,0;-2.5988,-1.5013,0;-7.7921,-3.5088,0;-7.7906,-4.5088,0;-5.1962,-2.005,0;-6.0542,-7.5063,0;-6.0629,-1.5063,0;-6.0557,-6.5063,0;-6.9268,-3.0075,0;-6.9239,-5.0075,0;-4.3309,-1.5038,0;-5.1875,-8.005,0;-3.4641,-2.0025,0;-6.9282,-2.0075,0;-6.9224,-6.0075,0;;-.8675,1.5129,0;0,1.0052,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-7.795,-1.5088,0;-7.7877,-6.5088,0;-2.7195,.8296,0;-2.34,2.6473,0;-4.3222,-7.5038,0;.605,2.6473,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-8.2255,-3.2594,0;-8.2233,-4.7594,0;-5.1955,-2.505,0;-6.4869,-7.7569,0;-6.0637,-1.0063,0;-5.623,-6.2556,0;-6.4934,-3.2569,0;-6.4912,-4.7569,0;-4.3316,-1.0038,0;-5.1868,-8.505,0;.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;-7.5456,-1.0754,0;-8.0444,-1.9422,0;-8.2284,-1.2594,0;-7.5371,-6.9414,0;-8.0384,-6.0761,0;-8.2204,-6.7594,0;-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;1.0977,2.7322,0;

Duplicates ChEBI177902;ChEBI192131_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177902.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177902.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177902.sdf

Formula	C₂₇H₃₆O₂
MW	392.58
InChIKey	HQPQTQQUHPFUOA-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	1
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	6.18
logP	6.7464
PSA	37.3
MR	127.099
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.88306
PM7_Total_Energy_ev	-4391.1645
PM7_Electronic_Energy_ev	-35494.8923
PM7_Dipole_Debye	3.75948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.153
PM7_LUMO_Energy_ev	-1.037
PM7_COSMO_Area_square_ang	494.62
PM7_COSMO_Volue_cubic_ang	550.98
PM7_Electron_Affinity_ev	1.037
PM7_Ionization_Energy_ev	8.153
PM7_Energy_Gap_ev	7.116
PM7_Global_Hardness_ev	3.558
PM7_Global_Softness_ev	0.2810567734682406
PM7_Chemical_Potential_ev	-4.595
PM7_Electronigativity_ev	4.595
PM7_Back_Donation_Energy_ev	-0.8895
PM7_Electrophilicity_ev	2.9671198707138844
OPENEYE_Name	(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E})-15-[(4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-4,9,13-trimethyl-pentadeca-2,4,6,8,10,12,14-heptaenal
SMILES	C1(=C(CC(CC1(C)C)O)C)C=CC(=CC=CC(=CC=CC=C(C=CC=O)C)C)C
Canonical_SMILES	O=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
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/h7-18,25,29H,19-20H2,1-6H3
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/h7-18,25,29H,19-20H2,1-6H3/b8-7+,13-9+,15-10+,17-16+,21-11+,22-12+,23-14+/t25-/m1/s1
AuxInfo	1/0/N:24,25,23,22,26,27,5,6,7,8,11,12,9,13,10,4,3,14,18,19,16,17,15,2,20,1,21,28,29/E:(5,6)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;;;w7;w8;s5;s6;s7;s8;s4w13;s9w11;s10w12;s2;;s18s19;s1s19;s2;s15;s16;s17;s21;s21;d14;s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;/rC:-1.735,0,0;-.8675,-.4975,0;-2.6003,-.5013,0;-2.5988,-1.5013,0;-7.7921,-3.5088,0;-7.7906,-4.5088,0;-5.1962,-2.005,0;-6.0542,-7.5063,0;-6.0629,-1.5063,0;-6.0557,-6.5063,0;-6.9268,-3.0075,0;-6.9239,-5.0075,0;-4.3309,-1.5038,0;-5.1875,-8.005,0;-3.4641,-2.0025,0;-6.9282,-2.0075,0;-6.9224,-6.0075,0;;-.8675,1.5129,0;0,1.0052,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-7.795,-1.5088,0;-7.7877,-6.5088,0;-2.7195,.8296,0;-2.34,2.6473,0;-4.3222,-7.5038,0;.605,2.6473,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-8.2255,-3.2594,0;-8.2233,-4.7594,0;-5.1955,-2.505,0;-6.4869,-7.7569,0;-6.0637,-1.0063,0;-5.623,-6.2556,0;-6.4934,-3.2569,0;-6.4912,-4.7569,0;-4.3316,-1.0038,0;-5.1868,-8.505,0;.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;-7.5456,-1.0754,0;-8.0444,-1.9422,0;-8.2284,-1.2594,0;-7.5371,-6.9414,0;-8.0384,-6.0761,0;-8.2204,-6.7594,0;-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;1.0977,2.7322,0;
Duplicates	ChEBI177902;ChEBI192131_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177902.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177902.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177902.sdf