CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191263_p7 (105100)

Formula C₂₆H₄₄NO

MW 386.64

InChIKey ULNCGRJUZSDCCI-NWELDHMPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.7

logP 4.7174

PSA 24.67

MR 124.387

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.33772

PM7_Total_Energy_ev -4262.96515

PM7_Electronic_Energy_ev -40834.9082

PM7_Dipole_Debye 35.29903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.804

PM7_LUMO_Energy_ev -4.043

PM7_COSMO_Area_square_ang 455.08

PM7_COSMO_Volue_cubic_ang 548.21

PM7_Electron_Affinity_ev 4.043

PM7_Ionization_Energy_ev 9.804

PM7_Energy_Gap_ev 5.761

PM7_Global_Hardness_ev 2.8805

PM7_Global_Softness_ev 0.3471619510501649

PM7_Chemical_Potential_ev -6.9235

PM7_Electronigativity_ev 6.9235

PM7_Back_Donation_Energy_ev -0.720125

PM7_Electrophilicity_ev 8.320578415205693

OPENEYE_Name [(4~{R})-4-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-4-[(2~{Z})-2-[(5~{R})-5-hydroxy-2-methylene-cyclohexylidene]ethylidene]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]pentyl]-dimethyl-ammonium

SMILES C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCC[NH+](C)C)C)CC(CC1)O

Canonical_SMILES C[NH+](CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@H](O)CCC1=C)C)C

InChI 1/C26H43NO/c1-19-10-13-23(28)18-22(19)12-11-21-9-6-16-26(3)24(14-15-25(21)26)20(2)8-7-17-27(4)5/h11-12,20,23-25,28H,1,6-10,13-18H2,2-5H3/p+1/fC26H44NO/h27H/q+1

InChI_3D 1S/C26H43NO/c1-19-10-13-23(28)18-22(19)12-11-21-9-6-16-26(3)24(14-15-25(21)26)20(2)8-7-17-27(4)5/h11-12,20,23-25,28H,1,6-10,13-18H2,2-5H3/p+1/b21-11+,22-12-/t20-,23-,24-,25+,26-/m1/s1

AuxInfo 1/1/N:4,20,19,21,22,11,23,24,9,7,6,5,10,13,12,14,25,8,1,26,3,2,17,16,15,18,27,28/E:(4,5)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s1;s2;s3;s7;s9;;s12;s11;s3s12;s13;s8s10;s14s15s16;s18;;;;;s23;s23;s16s20s24;s21s22s25;s17;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s27;/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;2.6014,-4.5002,0;.8625,-3.5018,0;;1.7314,-5.0035,0;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;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;1.2691,6.9766,0;-.0511,7.4835,0;1.1688,4.7427,0;1.5755,3.8291,0;.7622,5.6563,0;1.9822,2.9156,0;.3555,6.5699,0;-.8656,-4.2011,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;2.7733,-4.9697,0;3.0936,-4.412,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;1.4118,-5.3881,0;2.0539,-5.3856,0;-.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;1.3035,.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;1.4724,6.5198,0;1.0658,7.4333,0;1.7259,7.1799,0;.4057,7.6868,0;-.5079,7.2801,0;-.2545,7.9403,0;.7121,4.5394,0;1.6256,4.9461,0;2.0323,4.0325,0;1.1187,3.6258,0;.3054,5.453,0;1.219,5.8596,0;1.5254,2.7122,0;-1.1874,-4.5838,0;-.1013,6.3666,0;

Duplicates ChEBI191263_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191263_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191263_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191263_p7.sdf

Formula	C₂₆H₄₄NO
MW	386.64
InChIKey	ULNCGRJUZSDCCI-NWELDHMPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.7
logP	4.7174
PSA	24.67
MR	124.387
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.33772
PM7_Total_Energy_ev	-4262.96515
PM7_Electronic_Energy_ev	-40834.9082
PM7_Dipole_Debye	35.29903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.804
PM7_LUMO_Energy_ev	-4.043
PM7_COSMO_Area_square_ang	455.08
PM7_COSMO_Volue_cubic_ang	548.21
PM7_Electron_Affinity_ev	4.043
PM7_Ionization_Energy_ev	9.804
PM7_Energy_Gap_ev	5.761
PM7_Global_Hardness_ev	2.8805
PM7_Global_Softness_ev	0.3471619510501649
PM7_Chemical_Potential_ev	-6.9235
PM7_Electronigativity_ev	6.9235
PM7_Back_Donation_Energy_ev	-0.720125
PM7_Electrophilicity_ev	8.320578415205693
OPENEYE_Name	[(4~{R})-4-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-4-[(2~{Z})-2-[(5~{R})-5-hydroxy-2-methylene-cyclohexylidene]ethylidene]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]pentyl]-dimethyl-ammonium
SMILES	C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCC[NH+](C)C)C)CC(CC1)O
Canonical_SMILES	C[NH+](CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@H](O)CCC1=C)C)C
InChI	1/C26H43NO/c1-19-10-13-23(28)18-22(19)12-11-21-9-6-16-26(3)24(14-15-25(21)26)20(2)8-7-17-27(4)5/h11-12,20,23-25,28H,1,6-10,13-18H2,2-5H3/p+1/fC26H44NO/h27H/q+1
InChI_3D	1S/C26H43NO/c1-19-10-13-23(28)18-22(19)12-11-21-9-6-16-26(3)24(14-15-25(21)26)20(2)8-7-17-27(4)5/h11-12,20,23-25,28H,1,6-10,13-18H2,2-5H3/p+1/b21-11+,22-12-/t20-,23-,24-,25+,26-/m1/s1
AuxInfo	1/1/N:4,20,19,21,22,11,23,24,9,7,6,5,10,13,12,14,25,8,1,26,3,2,17,16,15,18,27,28/E:(4,5)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s1;s2;s3;s7;s9;;s12;s11;s3s12;s13;s8s10;s14s15s16;s18;;;;;s23;s23;s16s20s24;s21s22s25;s17;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s27;/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;2.6014,-4.5002,0;.8625,-3.5018,0;;1.7314,-5.0035,0;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;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;1.2691,6.9766,0;-.0511,7.4835,0;1.1688,4.7427,0;1.5755,3.8291,0;.7622,5.6563,0;1.9822,2.9156,0;.3555,6.5699,0;-.8656,-4.2011,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;2.7733,-4.9697,0;3.0936,-4.412,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;1.4118,-5.3881,0;2.0539,-5.3856,0;-.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;1.3035,.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;1.4724,6.5198,0;1.0658,7.4333,0;1.7259,7.1799,0;.4057,7.6868,0;-.5079,7.2801,0;-.2545,7.9403,0;.7121,4.5394,0;1.6256,4.9461,0;2.0323,4.0325,0;1.1187,3.6258,0;.3054,5.453,0;1.219,5.8596,0;1.5254,2.7122,0;-1.1874,-4.5838,0;-.1013,6.3666,0;
Duplicates	ChEBI191263_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191263_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191263_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191263_p7.sdf