CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192910_s0 (106405)

Formula C₂₇H₃₈O₃

MW 410.6

InChIKey GMQZSQMIENYQEB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.5

logP 5.751

PSA 52.99

MR 127.582

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.32762

PM7_Total_Energy_ev -4712.70291

PM7_Electronic_Energy_ev -39897.55148

PM7_Dipole_Debye 2.77364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.951

PM7_LUMO_Energy_ev -0.797

PM7_COSMO_Area_square_ang 493.91

PM7_COSMO_Volue_cubic_ang 560.4

PM7_Electron_Affinity_ev 0.797

PM7_Ionization_Energy_ev 7.951

PM7_Energy_Gap_ev 7.154

PM7_Global_Hardness_ev 3.577

PM7_Global_Softness_ev 0.2795638803466592

PM7_Chemical_Potential_ev -4.374

PM7_Electronigativity_ev 4.374

PM7_Back_Donation_Energy_ev -0.89425

PM7_Electrophilicity_ev 2.6742907464355605

OPENEYE_Name (1~{R},3~{S},6~{S})-6-[(1~{E},3~{Z},5~{E},7~{E},9~{E},11~{Z},13~{Z})-15-hydroxy-3,7,12-trimethyl-pentadeca-1,3,5,7,9,11,13-heptaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

SMILES C(=CC=C(C=CCO)C)C=C(C=CC=C(C=CC12C(CC(CC1(O2)C)O)(C)C)C)C

Canonical_SMILES OC/C=CC(=C/C=C/C=C(/C=C/C=C(C=C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)C)C

InChI 1/C27H38O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-17,24,28-29H,18-20H2,1-6H3

InChI_3D 1S/C27H38O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-17,24,28-29H,18-20H2,1-6H3/b8-7+,13-9+,15-10-,17-16+,21-11+,22-12-,23-14-/t24-,26+,27-/m0/s1

AuxInfo 1/0/N:21,23,22,24,25,26,1,2,3,11,5,6,4,7,9,8,10,27,15,16,12,14,13,17,19,20,18,30,29,28/E:(4,5)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;s3;;;w8;w9;s4w5;w7s8;w6s9;;;s15s16;s10;s15s18;s16s18;s12;s13;s14;s19;s19;s20;s11;s18s20;s17;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s15;s16;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s29;s30;/rC:8.6195,3.2274,0;9.6195,3.2245,0;5.6144,1.5042,0;6.6144,1.5012,0;8.117,2.3628,0;10.122,4.089,0;5.117,2.3716,0;3.6144,1.51,0;11.6246,4.9506,0;2.6144,1.513,0;12.6246,4.9477,0;7.117,2.3658,0;4.117,2.3746,0;11.122,4.0861,0;;.8675,-1.5027,0;0,-1.0052,0;1.735,0,0;.8675,.5077,0;1.735,-1.0009,0;6.6195,3.2333,0;3.6195,3.2421,0;11.6195,3.2186,0;-.26,1.8461,0;1.5118,1.2725,0;2.6107,-2.5161,0;13.1271,5.8122,0;2.6018,-.5004,0;-.5954,-2.6508,0;13.6297,6.6768,0;8.3708,3.6611,0;9.8682,2.7907,0;5.3632,1.0719,0;6.8632,1.0675,0;8.3657,1.9291,0;9.8733,4.5228,0;5.3683,2.8039,0;3.8632,1.0763,0;11.3759,5.3844,0;2.3657,1.9467,0;12.8733,4.5139,0;-.4922,-.0878,0;-.1729,.4692,0;1.1895,-1.8852,0;.547,-1.8864,0;-.4925,-.9189,0;6.1858,2.9845,0;7.0533,3.482,0;6.3708,3.667,0;3.1858,2.9933,0;4.0533,3.4908,0;3.3708,3.6758,0;12.0532,3.4673,0;11.1857,2.9699,0;11.8682,2.7848,0;.1224,2.1682,0;-.5822,2.2285,0;-.6424,1.5239,0;1.1294,1.5946,0;1.8942,.9503,0;1.8339,1.6549,0;3.0436,-2.2659,0;2.1778,-2.7662,0;2.8609,-2.949,0;12.6948,6.0635,0;13.5594,5.561,0;-1.0876,-2.7386,0;13.3809,7.1105,0;

Duplicates ChEBI192910_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192910_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192910_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192910_s0.sdf

Formula	C₂₇H₃₈O₃
MW	410.6
InChIKey	GMQZSQMIENYQEB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.5
logP	5.751
PSA	52.99
MR	127.582
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.32762
PM7_Total_Energy_ev	-4712.70291
PM7_Electronic_Energy_ev	-39897.55148
PM7_Dipole_Debye	2.77364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.951
PM7_LUMO_Energy_ev	-0.797
PM7_COSMO_Area_square_ang	493.91
PM7_COSMO_Volue_cubic_ang	560.4
PM7_Electron_Affinity_ev	0.797
PM7_Ionization_Energy_ev	7.951
PM7_Energy_Gap_ev	7.154
PM7_Global_Hardness_ev	3.577
PM7_Global_Softness_ev	0.2795638803466592
PM7_Chemical_Potential_ev	-4.374
PM7_Electronigativity_ev	4.374
PM7_Back_Donation_Energy_ev	-0.89425
PM7_Electrophilicity_ev	2.6742907464355605
OPENEYE_Name	(1~{R},3~{S},6~{S})-6-[(1~{E},3~{Z},5~{E},7~{E},9~{E},11~{Z},13~{Z})-15-hydroxy-3,7,12-trimethyl-pentadeca-1,3,5,7,9,11,13-heptaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
SMILES	C(=CC=C(C=CCO)C)C=C(C=CC=C(C=CC12C(CC(CC1(O2)C)O)(C)C)C)C
Canonical_SMILES	OC/C=CC(=C/C=C/C=C(/C=C/C=C(C=C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)C)C
InChI	1/C27H38O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-17,24,28-29H,18-20H2,1-6H3
InChI_3D	1S/C27H38O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-17,24,28-29H,18-20H2,1-6H3/b8-7+,13-9+,15-10-,17-16+,21-11+,22-12-,23-14-/t24-,26+,27-/m0/s1
AuxInfo	1/0/N:21,23,22,24,25,26,1,2,3,11,5,6,4,7,9,8,10,27,15,16,12,14,13,17,19,20,18,30,29,28/E:(4,5)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;s3;;;w8;w9;s4w5;w7s8;w6s9;;;s15s16;s10;s15s18;s16s18;s12;s13;s14;s19;s19;s20;s11;s18s20;s17;s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s15;s16;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s29;s30;/rC:8.6195,3.2274,0;9.6195,3.2245,0;5.6144,1.5042,0;6.6144,1.5012,0;8.117,2.3628,0;10.122,4.089,0;5.117,2.3716,0;3.6144,1.51,0;11.6246,4.9506,0;2.6144,1.513,0;12.6246,4.9477,0;7.117,2.3658,0;4.117,2.3746,0;11.122,4.0861,0;;.8675,-1.5027,0;0,-1.0052,0;1.735,0,0;.8675,.5077,0;1.735,-1.0009,0;6.6195,3.2333,0;3.6195,3.2421,0;11.6195,3.2186,0;-.26,1.8461,0;1.5118,1.2725,0;2.6107,-2.5161,0;13.1271,5.8122,0;2.6018,-.5004,0;-.5954,-2.6508,0;13.6297,6.6768,0;8.3708,3.6611,0;9.8682,2.7907,0;5.3632,1.0719,0;6.8632,1.0675,0;8.3657,1.9291,0;9.8733,4.5228,0;5.3683,2.8039,0;3.8632,1.0763,0;11.3759,5.3844,0;2.3657,1.9467,0;12.8733,4.5139,0;-.4922,-.0878,0;-.1729,.4692,0;1.1895,-1.8852,0;.547,-1.8864,0;-.4925,-.9189,0;6.1858,2.9845,0;7.0533,3.482,0;6.3708,3.667,0;3.1858,2.9933,0;4.0533,3.4908,0;3.3708,3.6758,0;12.0532,3.4673,0;11.1857,2.9699,0;11.8682,2.7848,0;.1224,2.1682,0;-.5822,2.2285,0;-.6424,1.5239,0;1.1294,1.5946,0;1.8942,.9503,0;1.8339,1.6549,0;3.0436,-2.2659,0;2.1778,-2.7662,0;2.8609,-2.949,0;12.6948,6.0635,0;13.5594,5.561,0;-1.0876,-2.7386,0;13.3809,7.1105,0;
Duplicates	ChEBI192910_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192910_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192910_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192910_s0.sdf