CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191921_p0 (105638)

Formula C₃₀H₅₁NO₂

MW 457.74

InChIKey RAIPMHBURQASRR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 86

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.48

logP 7.8073

PSA 55.48

MR 143.292

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.14912

PM7_Total_Energy_ev -5151.04601

PM7_Electronic_Energy_ev -52848.76791

PM7_Dipole_Debye 3.00362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.361

PM7_LUMO_Energy_ev 0.302

PM7_COSMO_Area_square_ang 519.15

PM7_COSMO_Volue_cubic_ang 655.42

PM7_Electron_Affinity_ev -0.302

PM7_Ionization_Energy_ev 8.361

PM7_Energy_Gap_ev 8.663

PM7_Global_Hardness_ev 4.3315

PM7_Global_Softness_ev 0.23086690522913542

PM7_Chemical_Potential_ev -4.0295

PM7_Electronigativity_ev 4.0295

PM7_Back_Donation_Energy_ev -1.082875

PM7_Electrophilicity_ev 1.874277992612259

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

SMILES C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)(C)O)C)CC(CC1)OCCCN

Canonical_SMILES NCCCO[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

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/b24-12+,25-13-/t23-,26+,27-,28+,30-/m1/s1

AuxInfo 1/0/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)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.0964,-3.9828,0;-3.081,-3.808,0;-1.1117,-4.1575,0;1.9822,2.9156,0;.3555,6.5699,0;-4.0656,-3.6333,0;-.558,6.1632,0;-.1271,-4.3322,0;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;-2.1837,-4.4751,0;-2.009,-3.4904,0;-2.9936,-3.3157,0;-3.1683,-4.3004,0;-1.1991,-4.6498,0;-1.0244,-3.6652,0;1.5254,2.7122,0;-4.2361,-3.1633,0;-4.3874,-4.016,0;-.9625,6.4572,0;

Duplicates ChEBI191921_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191921_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191921_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191921_p0.sdf

Formula	C₃₀H₅₁NO₂
MW	457.74
InChIKey	RAIPMHBURQASRR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	86
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.48
logP	7.8073
PSA	55.48
MR	143.292
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.14912
PM7_Total_Energy_ev	-5151.04601
PM7_Electronic_Energy_ev	-52848.76791
PM7_Dipole_Debye	3.00362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.361
PM7_LUMO_Energy_ev	0.302
PM7_COSMO_Area_square_ang	519.15
PM7_COSMO_Volue_cubic_ang	655.42
PM7_Electron_Affinity_ev	-0.302
PM7_Ionization_Energy_ev	8.361
PM7_Energy_Gap_ev	8.663
PM7_Global_Hardness_ev	4.3315
PM7_Global_Softness_ev	0.23086690522913542
PM7_Chemical_Potential_ev	-4.0295
PM7_Electronigativity_ev	4.0295
PM7_Back_Donation_Energy_ev	-1.082875
PM7_Electrophilicity_ev	1.874277992612259
OPENEYE_Name	(6~{R})-6-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-4-[(2~{Z})-2-[(5~{S})-5-(3-aminopropoxy)-2-methylene-cyclohexylidene]ethylidene]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-2-methyl-heptan-2-ol
SMILES	C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)(C)O)C)CC(CC1)OCCCN
Canonical_SMILES	NCCCO[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
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/b24-12+,25-13-/t23-,26+,27-,28+,30-/m1/s1
AuxInfo	1/0/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)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.0964,-3.9828,0;-3.081,-3.808,0;-1.1117,-4.1575,0;1.9822,2.9156,0;.3555,6.5699,0;-4.0656,-3.6333,0;-.558,6.1632,0;-.1271,-4.3322,0;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;-2.1837,-4.4751,0;-2.009,-3.4904,0;-2.9936,-3.3157,0;-3.1683,-4.3004,0;-1.1991,-4.6498,0;-1.0244,-3.6652,0;1.5254,2.7122,0;-4.2361,-3.1633,0;-4.3874,-4.016,0;-.9625,6.4572,0;
Duplicates	ChEBI191921_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191921_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191921_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191921_p0.sdf