CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184177_s0 (98906)

Formula C₂₇H₄₀O₂

MW 396.61

InChIKey UKYBIQCVRBJWBE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.93

logP 6.6197

PSA 40.46

MR 128.535

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.58949

PM7_Total_Energy_ev -4446.04489

PM7_Electronic_Energy_ev -37515.08321

PM7_Dipole_Debye 2.99482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.132

PM7_LUMO_Energy_ev -0.525

PM7_COSMO_Area_square_ang 500.81

PM7_COSMO_Volue_cubic_ang 567.85

PM7_Electron_Affinity_ev 0.525

PM7_Ionization_Energy_ev 8.132

PM7_Energy_Gap_ev 7.607

PM7_Global_Hardness_ev 3.8035

PM7_Global_Softness_ev 0.26291573550677005

PM7_Chemical_Potential_ev -4.3285

PM7_Electronigativity_ev 4.3285

PM7_Back_Donation_Energy_ev -0.950875

PM7_Electrophilicity_ev 2.462983074799527

OPENEYE_Name (1~{S},4~{R})-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E})-15-hydroxy-3,7,12-trimethyl-pentadeca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethyl-cyclohex-2-en-1-ol

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

Canonical_SMILES OCCC/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/C27H40O2/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/h7-9,11-14,16-17,19,25-26,28-29H,10,15,18,20H2,1-6H3

InChI_3D 1S/C27H40O2/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/h7-9,11-14,16-17,19,25-26,28-29H,10,15,18,20H2,1-6H3/b8-7+,13-9+,17-16+,21-11+,22-12+,23-14+/t25-,26+/m1/s1

AuxInfo 1/0/N:20,22,21,19,23,24,3,4,5,26,7,9,6,8,25,10,11,27,1,15,12,14,13,2,16,17,18,29,28/E:(5,6)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;w5;s3;s5;s4;;w10;s6w7;w8s10;w9;;s1s15;s2s11;s15s17;s2;s12;s13;s14;s18;s18;s14;s25;s26;s16;s27;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;/rC:;-.8675,.4975,0;-9.1053,3.5522,0;-9.7496,4.317,0;-5.8478,2.3738,0;-6.4921,3.1386,0;-8.1209,3.7278,0;-4.8634,2.5494,0;-10.7341,4.1414,0;-3.2346,1.9602,0;-2.5903,1.1954,0;-7.4766,2.963,0;-4.2191,1.7846,0;-11.3784,4.9062,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-7.8168,2.0226,0;-4.5592,.8443,0;-12.3629,4.7306,0;-1.1275,3.3488,0;1.1275,3.3488,0;-11.0382,5.8465,0;-10.6981,6.7869,0;-10.3579,7.7273,0;2.5912,.7997,0;-10.0177,8.6676,0;0,-.5,0;-9.2754,3.082,0;-9.5796,4.7872,0;-6.0179,1.9036,0;-6.322,3.6088,0;-7.9508,4.198,0;-4.6933,3.0196,0;-10.9042,3.6712,0;-3.0645,2.4304,0;-2.7604,.7252,0;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;-7.3466,1.8526,0;-8.2869,2.1927,0;-7.9868,1.5525,0;-4.0891,.6742,0;-4.7293,.3741,0;-5.0294,1.0143,0;-12.2751,4.2384,0;-12.4507,5.2228,0;-12.8551,4.6428,0;-.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;-11.5084,6.0166,0;-10.568,5.6764,0;-11.1682,6.957,0;-10.2279,6.6168,0;-10.8281,7.8973,0;-9.8877,7.5572,0;2.9122,.4164,0;-10.3399,9.05,0;

Duplicates ChEBI184177_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184177_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184177_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184177_s0.sdf

Formula	C₂₇H₄₀O₂
MW	396.61
InChIKey	UKYBIQCVRBJWBE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.93
logP	6.6197
PSA	40.46
MR	128.535
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.58949
PM7_Total_Energy_ev	-4446.04489
PM7_Electronic_Energy_ev	-37515.08321
PM7_Dipole_Debye	2.99482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.132
PM7_LUMO_Energy_ev	-0.525
PM7_COSMO_Area_square_ang	500.81
PM7_COSMO_Volue_cubic_ang	567.85
PM7_Electron_Affinity_ev	0.525
PM7_Ionization_Energy_ev	8.132
PM7_Energy_Gap_ev	7.607
PM7_Global_Hardness_ev	3.8035
PM7_Global_Softness_ev	0.26291573550677005
PM7_Chemical_Potential_ev	-4.3285
PM7_Electronigativity_ev	4.3285
PM7_Back_Donation_Energy_ev	-0.950875
PM7_Electrophilicity_ev	2.462983074799527
OPENEYE_Name	(1~{S},4~{R})-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E})-15-hydroxy-3,7,12-trimethyl-pentadeca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethyl-cyclohex-2-en-1-ol
SMILES	C1=C(C(C(CC1O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)CCCO)C)C)C
Canonical_SMILES	OCCC/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/C27H40O2/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/h7-9,11-14,16-17,19,25-26,28-29H,10,15,18,20H2,1-6H3
InChI_3D	1S/C27H40O2/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/h7-9,11-14,16-17,19,25-26,28-29H,10,15,18,20H2,1-6H3/b8-7+,13-9+,17-16+,21-11+,22-12+,23-14+/t25-,26+/m1/s1
AuxInfo	1/0/N:20,22,21,19,23,24,3,4,5,26,7,9,6,8,25,10,11,27,1,15,12,14,13,2,16,17,18,29,28/E:(5,6)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;w5;s3;s5;s4;;w10;s6w7;w8s10;w9;;s1s15;s2s11;s15s17;s2;s12;s13;s14;s18;s18;s14;s25;s26;s16;s27;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;/rC:;-.8675,.4975,0;-9.1053,3.5522,0;-9.7496,4.317,0;-5.8478,2.3738,0;-6.4921,3.1386,0;-8.1209,3.7278,0;-4.8634,2.5494,0;-10.7341,4.1414,0;-3.2346,1.9602,0;-2.5903,1.1954,0;-7.4766,2.963,0;-4.2191,1.7846,0;-11.3784,4.9062,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-1.7328,-.0038,0;-7.8168,2.0226,0;-4.5592,.8443,0;-12.3629,4.7306,0;-1.1275,3.3488,0;1.1275,3.3488,0;-11.0382,5.8465,0;-10.6981,6.7869,0;-10.3579,7.7273,0;2.5912,.7997,0;-10.0177,8.6676,0;0,-.5,0;-9.2754,3.082,0;-9.5796,4.7872,0;-6.0179,1.9036,0;-6.322,3.6088,0;-7.9508,4.198,0;-4.6933,3.0196,0;-10.9042,3.6712,0;-3.0645,2.4304,0;-2.7604,.7252,0;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;-7.3466,1.8526,0;-8.2869,2.1927,0;-7.9868,1.5525,0;-4.0891,.6742,0;-4.7293,.3741,0;-5.0294,1.0143,0;-12.2751,4.2384,0;-12.4507,5.2228,0;-12.8551,4.6428,0;-.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;-11.5084,6.0166,0;-10.568,5.6764,0;-11.1682,6.957,0;-10.2279,6.6168,0;-10.8281,7.8973,0;-9.8877,7.5572,0;2.9122,.4164,0;-10.3399,9.05,0;
Duplicates	ChEBI184177_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184177_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184177_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184177_s0.sdf