CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187935 (102303)

Formula C₂₇H₄₈O₃

MW 420.67

InChIKey IQSTZRCIVTWSDM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.92

logP 5.722

PSA 60.69

MR 128.052

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.88133

PM7_Total_Energy_ev -4851.07757

PM7_Electronic_Energy_ev -50425.94

PM7_Dipole_Debye 4.03452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.226

PM7_LUMO_Energy_ev 1.087

PM7_COSMO_Area_square_ang 448

PM7_COSMO_Volue_cubic_ang 579.81

PM7_Electron_Affinity_ev -1.087

PM7_Ionization_Energy_ev 9.226

PM7_Energy_Gap_ev 10.313

PM7_Global_Hardness_ev 5.1565

PM7_Global_Softness_ev 0.1939299912731504

PM7_Chemical_Potential_ev -4.0695

PM7_Electronigativity_ev 4.0695

PM7_Back_Donation_Energy_ev -1.289125

PM7_Electrophilicity_ev 1.6058208329293124

OPENEYE_Name (1~{S},3~{S},4~{R})-4-[(1~{R},3~{a}~{R},4~{Z},5~{S},7~{a}~{R})-1-[(1~{R})-1,5-dimethylhexyl]-4-(2-hydroxyethylidene)-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-5-yl]-4-methyl-cyclohexane-1,3-diol

SMILES C1(=CCO)C2CCC(C2(CCC1C3(CCC(CC3O)O)C)C)C(C)CCCC(C)C

Canonical_SMILES OC/C=C1/[C@@H]2CC[C@@H]([C@@]2(C)CC[C@@H]1[C@@]1(C)CC[C@@H](C[C@@H]1O)O)[C@@H](CCCC(C)C)C

InChI 1/C27H48O3/c1-18(2)7-6-8-19(3)22-9-10-23-21(13-16-28)24(12-15-26(22,23)4)27(5)14-11-20(29)17-25(27)30/h13,18-20,22-25,28-30H,6-12,14-17H2,1-5H3

InChI_3D 1S/C27H48O3/c1-18(2)7-6-8-19(3)22-9-10-23-21(13-16-28)24(12-15-26(22,23)4)27(5)14-11-20(29)17-25(27)30/h13,18-20,22-25,28-30H,6-12,14-17H2,1-5H3/b21-13-/t19-,20+,22-,23+,24+,25+,26-,27-/m1/s1

AuxInfo 1/0/N:20,21,19,17,18,23,25,24,5,3,6,4,2,8,7,22,9,27,26,13,1,12,10,11,14,15,16,30,28,29/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;;s4;s6;;s1s3;s1s4;s5;s6s9;s9;s7s10s12;s8s11s14;s15;s16;;;;s2;;s23;s23;s12s19s24;s20s21s25;s13;s14;s22;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;/rC:.868,-1.5037,0;.867,-3.2537,0;2.6938,-1.3184,0;;3.2858,-.5036,0;-3.4676,-.7138,0;.868,.5079,0;-2.5986,-.2086,0;-2.5958,-2.2138,0;1.736,-1.0071,0;0,-1.0058,0;2.6938,.311,0;-3.4618,-1.7138,0;-1.7267,-1.7087,0;1.736,0,0;-1.7237,-.7035,0;2.545,-.5879,0;-1.1332,.9438,0;2.8957,2.3164,0;1.2691,5.9707,0;-.0511,6.4777,0;1.7328,-3.7542,0;1.1688,3.7369,0;1.5755,2.8233,0;.7622,4.6505,0;1.9822,1.9098,0;.3555,5.5641,0;-4.0572,-3.3594,0;-1.1266,-3.3526,0;2.5985,-4.2547,0;.4339,-3.5035,0;3.1268,-1.5684,0;2.4904,-1.7752,0;-.4922,-.0878,0;-.1728,.4692,0;3.6573,-.169,0;3.6574,-.8382,0;-3.9596,-.803,0;-3.6405,-.2446,0;.5459,.8903,0;1.1901,.8903,0;-2.9218,.1728,0;-2.2798,.1766,0;-2.2736,-2.5962,0;-2.9168,-2.5971,0;1.3035,-.7562,0;-.1701,-1.476,0;3.1268,.561,0;-3.9546,-1.6289,0;-1.2342,-1.6224,0;2.8389,-.1834,0;2.251,-.9923,0;2.9494,-.8818,0;-1.6038,1.1126,0;-.6625,.7751,0;-.9645,1.4145,0;2.6924,2.7732,0;3.0991,1.8596,0;3.3525,2.5198,0;1.0658,6.4275,0;1.4724,5.514,0;1.7259,6.1741,0;.4057,6.681,0;-.5079,6.2743,0;-.2545,6.9345,0;1.983,-3.3213,0;1.4825,-4.1871,0;.7121,3.5336,0;1.6256,3.9403,0;2.0323,3.0267,0;1.1187,2.62,0;.3054,4.4472,0;1.219,4.8538,0;1.5254,1.7064,0;-.1013,5.3608,0;-4.5494,-3.4472,0;-1.4477,-3.7359,0;3.0317,-4.0049,0;

Duplicates ChEBI187935

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187935.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187935.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187935.sdf

Formula	C₂₇H₄₈O₃
MW	420.67
InChIKey	IQSTZRCIVTWSDM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.92
logP	5.722
PSA	60.69
MR	128.052
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.88133
PM7_Total_Energy_ev	-4851.07757
PM7_Electronic_Energy_ev	-50425.94
PM7_Dipole_Debye	4.03452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.226
PM7_LUMO_Energy_ev	1.087
PM7_COSMO_Area_square_ang	448
PM7_COSMO_Volue_cubic_ang	579.81
PM7_Electron_Affinity_ev	-1.087
PM7_Ionization_Energy_ev	9.226
PM7_Energy_Gap_ev	10.313
PM7_Global_Hardness_ev	5.1565
PM7_Global_Softness_ev	0.1939299912731504
PM7_Chemical_Potential_ev	-4.0695
PM7_Electronigativity_ev	4.0695
PM7_Back_Donation_Energy_ev	-1.289125
PM7_Electrophilicity_ev	1.6058208329293124
OPENEYE_Name	(1~{S},3~{S},4~{R})-4-[(1~{R},3~{a}~{R},4~{Z},5~{S},7~{a}~{R})-1-[(1~{R})-1,5-dimethylhexyl]-4-(2-hydroxyethylidene)-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-5-yl]-4-methyl-cyclohexane-1,3-diol
SMILES	C1(=CCO)C2CCC(C2(CCC1C3(CCC(CC3O)O)C)C)C(C)CCCC(C)C
Canonical_SMILES	OC/C=C1/[C@@H]2CC[C@@H]([C@@]2(C)CC[C@@H]1[C@@]1(C)CC[C@@H](C[C@@H]1O)O)[C@@H](CCCC(C)C)C
InChI	1/C27H48O3/c1-18(2)7-6-8-19(3)22-9-10-23-21(13-16-28)24(12-15-26(22,23)4)27(5)14-11-20(29)17-25(27)30/h13,18-20,22-25,28-30H,6-12,14-17H2,1-5H3
InChI_3D	1S/C27H48O3/c1-18(2)7-6-8-19(3)22-9-10-23-21(13-16-28)24(12-15-26(22,23)4)27(5)14-11-20(29)17-25(27)30/h13,18-20,22-25,28-30H,6-12,14-17H2,1-5H3/b21-13-/t19-,20+,22-,23+,24+,25+,26-,27-/m1/s1
AuxInfo	1/0/N:20,21,19,17,18,23,25,24,5,3,6,4,2,8,7,22,9,27,26,13,1,12,10,11,14,15,16,30,28,29/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;;s4;s6;;s1s3;s1s4;s5;s6s9;s9;s7s10s12;s8s11s14;s15;s16;;;;s2;;s23;s23;s12s19s24;s20s21s25;s13;s14;s22;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;/rC:.868,-1.5037,0;.867,-3.2537,0;2.6938,-1.3184,0;;3.2858,-.5036,0;-3.4676,-.7138,0;.868,.5079,0;-2.5986,-.2086,0;-2.5958,-2.2138,0;1.736,-1.0071,0;0,-1.0058,0;2.6938,.311,0;-3.4618,-1.7138,0;-1.7267,-1.7087,0;1.736,0,0;-1.7237,-.7035,0;2.545,-.5879,0;-1.1332,.9438,0;2.8957,2.3164,0;1.2691,5.9707,0;-.0511,6.4777,0;1.7328,-3.7542,0;1.1688,3.7369,0;1.5755,2.8233,0;.7622,4.6505,0;1.9822,1.9098,0;.3555,5.5641,0;-4.0572,-3.3594,0;-1.1266,-3.3526,0;2.5985,-4.2547,0;.4339,-3.5035,0;3.1268,-1.5684,0;2.4904,-1.7752,0;-.4922,-.0878,0;-.1728,.4692,0;3.6573,-.169,0;3.6574,-.8382,0;-3.9596,-.803,0;-3.6405,-.2446,0;.5459,.8903,0;1.1901,.8903,0;-2.9218,.1728,0;-2.2798,.1766,0;-2.2736,-2.5962,0;-2.9168,-2.5971,0;1.3035,-.7562,0;-.1701,-1.476,0;3.1268,.561,0;-3.9546,-1.6289,0;-1.2342,-1.6224,0;2.8389,-.1834,0;2.251,-.9923,0;2.9494,-.8818,0;-1.6038,1.1126,0;-.6625,.7751,0;-.9645,1.4145,0;2.6924,2.7732,0;3.0991,1.8596,0;3.3525,2.5198,0;1.0658,6.4275,0;1.4724,5.514,0;1.7259,6.1741,0;.4057,6.681,0;-.5079,6.2743,0;-.2545,6.9345,0;1.983,-3.3213,0;1.4825,-4.1871,0;.7121,3.5336,0;1.6256,3.9403,0;2.0323,3.0267,0;1.1187,2.62,0;.3054,4.4472,0;1.219,4.8538,0;1.5254,1.7064,0;-.1013,5.3608,0;-4.5494,-3.4472,0;-1.4477,-3.7359,0;3.0317,-4.0049,0;
Duplicates	ChEBI187935
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187935.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187935.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187935.sdf