CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186705_p0 (101202)

Formula C₂₆H₄₃NO₃

MW 417.63

InChIKey KJDVMNDTGSVQOU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 4.5149

PSA 72.72

MR 125.397

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.32501

PM7_Total_Energy_ev -4846.55823

PM7_Electronic_Energy_ev -46107.89932

PM7_Dipole_Debye 1.6267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.452

PM7_LUMO_Energy_ev 0.125

PM7_COSMO_Area_square_ang 459.14

PM7_COSMO_Volue_cubic_ang 573.59

PM7_Electron_Affinity_ev -0.125

PM7_Ionization_Energy_ev 8.452

PM7_Energy_Gap_ev 8.577

PM7_Global_Hardness_ev 4.2885

PM7_Global_Softness_ev 0.23318176518596245

PM7_Chemical_Potential_ev -4.1635

PM7_Electronigativity_ev 4.1635

PM7_Back_Donation_Energy_ev -1.072125

PM7_Electrophilicity_ev 2.0210717325405154

OPENEYE_Name (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{S})-2-[(2-hydroxy-2-methyl-propyl)amino]-1-methyl-ethyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol

SMILES C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CNCC(C)(C)O)C)CC(CC1O)O

Canonical_SMILES O[C@H]1C[C@H](O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CNCC(O)(C)C)C)C)/C1

InChI 1/C26H43NO3/c1-17(15-27-16-25(3,4)30)22-10-11-23-19(7-6-12-26(22,23)5)8-9-20-13-21(28)14-24(29)18(20)2/h8-9,17,21-24,27-30H,2,6-7,10-16H2,1,3-5H3

InChI_3D 1S/C26H43NO3/c1-17(15-27-16-25(3,4)30)22-10-11-23-19(7-6-12-26(22,23)5)8-9-20-13-21(28)14-24(29)18(20)2/h8-9,17,21-24,27-30H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9-/t17-,21-,22-,23+,24+,26-/m1/s1

AuxInfo 1/0/N:20,4,21,22,19,9,8,6,5,11,10,12,7,13,23,24,25,1,3,2,17,16,15,14,26,18,27,29,28,30/E:(3,4)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;s12s15s16;s18;;;;;;s16s20s23;s21s22s24;s23s24;s14;s17;s26;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s27;s28;s29;s30;/rC:2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;.8625,-3.5018,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;2.8957,3.3222,0;1.5356,6.9485,0;2.9324,7.1696,0;1.5755,3.8291,0;1.7567,5.5517,0;1.9822,2.9156,0;2.3446,6.3607,0;1.1688,4.7427,0;3.203,-6.1435,0;-.8656,-4.2011,0;3.1535,5.7728,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;1.4118,-5.3881,0;2.0539,-5.3856,0;3.0936,-4.412,0;1.3035,.2496,0;3.1268,1.5668,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;1.2417,6.544,0;1.8295,7.353,0;1.1311,7.2424,0;2.5279,7.4636,0;3.3369,6.8757,0;3.2263,7.5741,0;2.0323,4.0325,0;1.1187,3.6258,0;1.3522,5.8456,0;2.1612,5.2578,0;1.5254,2.7122,0;.6716,4.795,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;3.6103,5.9761,0;

Duplicates ChEBI186705_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186705_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186705_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186705_p0.sdf

Formula	C₂₆H₄₃NO₃
MW	417.63
InChIKey	KJDVMNDTGSVQOU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	4.5149
PSA	72.72
MR	125.397
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.32501
PM7_Total_Energy_ev	-4846.55823
PM7_Electronic_Energy_ev	-46107.89932
PM7_Dipole_Debye	1.6267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.452
PM7_LUMO_Energy_ev	0.125
PM7_COSMO_Area_square_ang	459.14
PM7_COSMO_Volue_cubic_ang	573.59
PM7_Electron_Affinity_ev	-0.125
PM7_Ionization_Energy_ev	8.452
PM7_Energy_Gap_ev	8.577
PM7_Global_Hardness_ev	4.2885
PM7_Global_Softness_ev	0.23318176518596245
PM7_Chemical_Potential_ev	-4.1635
PM7_Electronigativity_ev	4.1635
PM7_Back_Donation_Energy_ev	-1.072125
PM7_Electrophilicity_ev	2.0210717325405154
OPENEYE_Name	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{S})-2-[(2-hydroxy-2-methyl-propyl)amino]-1-methyl-ethyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
SMILES	C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CNCC(C)(C)O)C)CC(CC1O)O
Canonical_SMILES	O[C@H]1C[C@H](O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CNCC(O)(C)C)C)C)/C1
InChI	1/C26H43NO3/c1-17(15-27-16-25(3,4)30)22-10-11-23-19(7-6-12-26(22,23)5)8-9-20-13-21(28)14-24(29)18(20)2/h8-9,17,21-24,27-30H,2,6-7,10-16H2,1,3-5H3
InChI_3D	1S/C26H43NO3/c1-17(15-27-16-25(3,4)30)22-10-11-23-19(7-6-12-26(22,23)5)8-9-20-13-21(28)14-24(29)18(20)2/h8-9,17,21-24,27-30H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9-/t17-,21-,22-,23+,24+,26-/m1/s1
AuxInfo	1/0/N:20,4,21,22,19,9,8,6,5,11,10,12,7,13,23,24,25,1,3,2,17,16,15,14,26,18,27,29,28,30/E:(3,4)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;;s1s13;s3s10;s11;s7s13;s12s15s16;s18;;;;;;s16s20s23;s21s22s24;s23s24;s14;s17;s26;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s27;s28;s29;s30;/rC:2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;.8625,-3.5018,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;2.6938,1.3168,0;.8575,-4.5069,0;1.736,1.0058,0;2.545,.4179,0;2.8957,3.3222,0;1.5356,6.9485,0;2.9324,7.1696,0;1.5755,3.8291,0;1.7567,5.5517,0;1.9822,2.9156,0;2.3446,6.3607,0;1.1688,4.7427,0;3.203,-6.1435,0;-.8656,-4.2011,0;3.1535,5.7728,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;1.4118,-5.3881,0;2.0539,-5.3856,0;3.0936,-4.412,0;1.3035,.2496,0;3.1268,1.5668,0;.6878,-4.9772,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;1.2417,6.544,0;1.8295,7.353,0;1.1311,7.2424,0;2.5279,7.4636,0;3.3369,6.8757,0;3.2263,7.5741,0;2.0323,4.0325,0;1.1187,3.6258,0;1.3522,5.8456,0;2.1612,5.2578,0;1.5254,2.7122,0;.6716,4.795,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;3.6103,5.9761,0;
Duplicates	ChEBI186705_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186705_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186705_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186705_p0.sdf