CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191921_p7 (105639)

Formula C₃₀H₅₂NO₂

MW 458.75

InChIKey RAIPMHBURQASRR-WRMNYUPWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 85

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 87

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.48

logP 6.3902

PSA 57.1

MR 144.55

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.17194

PM7_Total_Energy_ev -5158.25339

PM7_Electronic_Energy_ev -53779.41209

PM7_Dipole_Debye 25.19636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.793

PM7_LUMO_Energy_ev -3.561

PM7_COSMO_Area_square_ang 515.06

PM7_COSMO_Volue_cubic_ang 657.32

PM7_Electron_Affinity_ev 3.561

PM7_Ionization_Energy_ev 10.793

PM7_Energy_Gap_ev 7.232

PM7_Global_Hardness_ev 3.616

PM7_Global_Softness_ev 0.27654867256637167

PM7_Chemical_Potential_ev -7.177

PM7_Electronigativity_ev 7.177

PM7_Back_Donation_Energy_ev -0.904

PM7_Electrophilicity_ev 7.122418279867257

OPENEYE_Name 3-[(1~{S},3~{Z})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R})-5-hydroxy-1,5-dimethyl-hexyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexoxy]propylammonium

SMILES C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)(C)O)C)CC(CC1)OCCC[NH3+]

Canonical_SMILES [NH3+]CCCO[C@H]1CCC(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(C)C)C)C)/C1

InChI 1/C30H51NO2/c1-22-11-14-26(33-20-8-19-31)21-25(22)13-12-24-10-7-18-30(5)27(15-16-28(24)30)23(2)9-6-17-29(3,4)32/h12-13,23,26-28,32H,1,6-11,14-21,31H2,2-5H3/p+1/fC30H52NO2/h31H/q+1

InChI_3D 1S/C30H51NO2/c1-22-11-14-26(33-20-8-19-31)21-25(22)13-12-24-10-7-18-30(5)27(15-16-28(24)30)23(2)9-6-17-29(3,4)32/h12-13,23,26-28,32H,1,6-11,14-21,31H2,2-5H3/p+1/b24-12+,25-13-/t23-,26+,27-,28+,30-/m1/s1

AuxInfo 1/1/N:4,20,21,22,19,23,11,26,24,9,7,6,5,10,13,12,25,14,27,28,8,1,29,3,2,17,16,15,30,18,31,32,33/E:(3,4)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s1;s2;s3;s7;s9;;s12;s11;s3s12;s13;s8s10;s14s15s16;s18;;;;;s23;s23;;s26;s26;s16s20s24;s21s22s25;s27;s30;s17s28;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;s26;s27;s27;s28;s28;s29;s31;s31;s32;s31;/rC:-.865,-3.4982,0;.0006,-2.9974,0;.868,-.4979,0;-1.7301,-2.9965,0;.0011,-1.9974,0;.8674,-1.4979,0;-.87,-4.4982,0;.8701,-3.5018,0;;-.0004,-5.0026,0;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;.874,-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;4.567,-3.8559,0;5.5519,-3.6823,0;3.5822,-4.0295,0;1.9822,2.9156,0;.3555,6.5699,0;6.5367,-3.5087,0;-.558,6.1632,0;2.5974,-4.2031,0;-1.7291,-2.4965,0;-2.1636,-3.2456,0;-.4317,-1.7472,0;1.3003,-1.7481,0;-1.0424,-4.9675,0;-1.362,-4.4094,0;1.0411,-3.0319,0;1.3626,-3.5876,0;-.1701,-.4702,0;-.4925,.0864,0;.3187,-5.3875,0;-.3234,-5.3843,0;-.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;1.0431,-4.9774,0;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;4.6538,-4.3483,0;4.4802,-3.3635,0;5.4651,-3.1899,0;5.6387,-4.1747,0;3.669,-4.5219,0;3.4954,-3.5371,0;1.5254,2.7122,0;6.4499,-3.0163,0;6.6235,-4.0011,0;-.9625,6.4572,0;7.0291,-3.4219,0;

Duplicates ChEBI191921_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191921_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191921_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191921_p7.sdf

Formula	C₃₀H₅₂NO₂
MW	458.75
InChIKey	RAIPMHBURQASRR-WRMNYUPWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	85
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	87
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.48
logP	6.3902
PSA	57.1
MR	144.55
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.17194
PM7_Total_Energy_ev	-5158.25339
PM7_Electronic_Energy_ev	-53779.41209
PM7_Dipole_Debye	25.19636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.793
PM7_LUMO_Energy_ev	-3.561
PM7_COSMO_Area_square_ang	515.06
PM7_COSMO_Volue_cubic_ang	657.32
PM7_Electron_Affinity_ev	3.561
PM7_Ionization_Energy_ev	10.793
PM7_Energy_Gap_ev	7.232
PM7_Global_Hardness_ev	3.616
PM7_Global_Softness_ev	0.27654867256637167
PM7_Chemical_Potential_ev	-7.177
PM7_Electronigativity_ev	7.177
PM7_Back_Donation_Energy_ev	-0.904
PM7_Electrophilicity_ev	7.122418279867257
OPENEYE_Name	3-[(1~{S},3~{Z})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R})-5-hydroxy-1,5-dimethyl-hexyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylene-cyclohexoxy]propylammonium
SMILES	C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)(C)O)C)CC(CC1)OCCC[NH3+]
Canonical_SMILES	[NH3+]CCCO[C@H]1CCC(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(C)C)C)C)/C1
InChI	1/C30H51NO2/c1-22-11-14-26(33-20-8-19-31)21-25(22)13-12-24-10-7-18-30(5)27(15-16-28(24)30)23(2)9-6-17-29(3,4)32/h12-13,23,26-28,32H,1,6-11,14-21,31H2,2-5H3/p+1/fC30H52NO2/h31H/q+1
InChI_3D	1S/C30H51NO2/c1-22-11-14-26(33-20-8-19-31)21-25(22)13-12-24-10-7-18-30(5)27(15-16-28(24)30)23(2)9-6-17-29(3,4)32/h12-13,23,26-28,32H,1,6-11,14-21,31H2,2-5H3/p+1/b24-12+,25-13-/t23-,26+,27-,28+,30-/m1/s1
AuxInfo	1/1/N:4,20,21,22,19,23,11,26,24,9,7,6,5,10,13,12,25,14,27,28,8,1,29,3,2,17,16,15,30,18,31,32,33/E:(3,4)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s1;s2;s3;s7;s9;;s12;s11;s3s12;s13;s8s10;s14s15s16;s18;;;;;s23;s23;;s26;s26;s16s20s24;s21s22s25;s27;s30;s17s28;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;s26;s27;s27;s28;s28;s29;s31;s31;s32;s31;/rC:-.865,-3.4982,0;.0006,-2.9974,0;.868,-.4979,0;-1.7301,-2.9965,0;.0011,-1.9974,0;.8674,-1.4979,0;-.87,-4.4982,0;.8701,-3.5018,0;;-.0004,-5.0026,0;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;.874,-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;4.567,-3.8559,0;5.5519,-3.6823,0;3.5822,-4.0295,0;1.9822,2.9156,0;.3555,6.5699,0;6.5367,-3.5087,0;-.558,6.1632,0;2.5974,-4.2031,0;-1.7291,-2.4965,0;-2.1636,-3.2456,0;-.4317,-1.7472,0;1.3003,-1.7481,0;-1.0424,-4.9675,0;-1.362,-4.4094,0;1.0411,-3.0319,0;1.3626,-3.5876,0;-.1701,-.4702,0;-.4925,.0864,0;.3187,-5.3875,0;-.3234,-5.3843,0;-.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;1.0431,-4.9774,0;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;4.6538,-4.3483,0;4.4802,-3.3635,0;5.4651,-3.1899,0;5.6387,-4.1747,0;3.669,-4.5219,0;3.4954,-3.5371,0;1.5254,2.7122,0;6.4499,-3.0163,0;6.6235,-4.0011,0;-.9625,6.4572,0;7.0291,-3.4219,0;
Duplicates	ChEBI191921_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191921_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191921_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191921_p7.sdf