CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34792_p0 (11252)

Formula C₁₉H₂₅NO

MW 283.41

InChIKey JBRYWENFVHQBGY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 3.126

PSA 32.26

MR 92.5115

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.73138

PM7_Total_Energy_ev -3149.58756

PM7_Electronic_Energy_ev -25256.50497

PM7_Dipole_Debye 3.25311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev 0.055

PM7_COSMO_Area_square_ang 337.89

PM7_COSMO_Volue_cubic_ang 392

PM7_Electron_Affinity_ev -0.055

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 8.841

PM7_Global_Hardness_ev 4.4205

PM7_Global_Softness_ev 0.22621875353466803

PM7_Chemical_Potential_ev -4.3655

PM7_Electronigativity_ev 4.3655

PM7_Back_Donation_Energy_ev -1.105125

PM7_Electrophilicity_ev 2.155592155864721

OPENEYE_Name (2~{S},6~{R},10~{S},11~{S})-11-[(~{E})-but-1-en-3-ynyl]-2-[(~{E})-pent-2-en-4-ynyl]-1-azaspiro[5.5]undecan-10-ol

SMILES C#CC=CC1C(CCCC12CCCC(N2)CC=CC#C)O

Canonical_SMILES C#C/C=C/C[C@@H]1CCC[C@@]2(N1)CCC[C@@H]([C@H]2/C=C/C#C)O

InChI 1/C19H25NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h1-2,5-7,12,16-18,20-21H,8-11,13-15H2

InChI_3D 1S/C19H25NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h1-2,5-7,12,16-18,20-21H,8-11,13-15H2/b7-5+,12-6+/t16-,17-,18+,19-/m1/s1

AuxInfo 1/0/N:2,1,4,3,6,5,8,10,9,19,12,7,11,14,13,17,15,16,18,20,21/rA:46cCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;s3;s4;w5;w6;;;s9;s10;s9;s10;s7;s11s15;s12;s13s14s15;s8s17;s17s18;s16;s1;s2;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s20;s21;/rC:-5.2035,3.1474,0;-1.7501,-5.881,0;-4.264,2.8048,0;-1.9253,-4.8965,0;-3.3246,2.4622,0;-2.1005,-3.912,0;-3.1516,1.4772,0;-3.0408,-3.5715,0;-.5075,-.8672,0;-3.5227,.8816,0;;-4.0306,.006,0;-1.5075,-.864,0;-2.5125,.8816,0;-1.5075,.8776,0;-.4999,.8724,0;-3.5227,-.864,0;-2.0075,.0084,0;-3.216,-2.5869,0;-2.5125,-.864,0;-.796,2.5972,0;-5.6732,3.3188,0;-1.6624,-6.3733,0;-2.9413,2.7833,0;-1.718,-3.5899,0;-3.5348,1.1561,0;-3.4233,-3.8935,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-3.9923,1.0532,0;-3.4356,1.3739,0;.3843,.3198,0;.3814,-.3233,0;-4.4128,-.3164,0;-4.4137,.3273,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-2.5995,1.374,0;-2.0427,1.0528,0;-1.4192,1.3697,0;-.0294,1.0416,0;-3.992,-1.0365,0;-3.7083,-2.6746,0;-2.7238,-2.4993,0;-2.2627,-1.2972,0;-.4115,2.9168,0;

Duplicates ChEBI34792_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34792_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34792_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34792_p0.sdf

Formula	C₁₉H₂₅NO
MW	283.41
InChIKey	JBRYWENFVHQBGY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	3.126
PSA	32.26
MR	92.5115
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.73138
PM7_Total_Energy_ev	-3149.58756
PM7_Electronic_Energy_ev	-25256.50497
PM7_Dipole_Debye	3.25311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	0.055
PM7_COSMO_Area_square_ang	337.89
PM7_COSMO_Volue_cubic_ang	392
PM7_Electron_Affinity_ev	-0.055
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	8.841
PM7_Global_Hardness_ev	4.4205
PM7_Global_Softness_ev	0.22621875353466803
PM7_Chemical_Potential_ev	-4.3655
PM7_Electronigativity_ev	4.3655
PM7_Back_Donation_Energy_ev	-1.105125
PM7_Electrophilicity_ev	2.155592155864721
OPENEYE_Name	(2~{S},6~{R},10~{S},11~{S})-11-[(~{E})-but-1-en-3-ynyl]-2-[(~{E})-pent-2-en-4-ynyl]-1-azaspiro[5.5]undecan-10-ol
SMILES	C#CC=CC1C(CCCC12CCCC(N2)CC=CC#C)O
Canonical_SMILES	C#C/C=C/C[C@@H]1CCC[C@@]2(N1)CCC[C@@H]([C@H]2/C=C/C#C)O
InChI	1/C19H25NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h1-2,5-7,12,16-18,20-21H,8-11,13-15H2
InChI_3D	1S/C19H25NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h1-2,5-7,12,16-18,20-21H,8-11,13-15H2/b7-5+,12-6+/t16-,17-,18+,19-/m1/s1
AuxInfo	1/0/N:2,1,4,3,6,5,8,10,9,19,12,7,11,14,13,17,15,16,18,20,21/rA:46cCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;t1;t2;s3;s4;w5;w6;;;s9;s10;s9;s10;s7;s11s15;s12;s13s14s15;s8s17;s17s18;s16;s1;s2;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s20;s21;/rC:-5.2035,3.1474,0;-1.7501,-5.881,0;-4.264,2.8048,0;-1.9253,-4.8965,0;-3.3246,2.4622,0;-2.1005,-3.912,0;-3.1516,1.4772,0;-3.0408,-3.5715,0;-.5075,-.8672,0;-3.5227,.8816,0;;-4.0306,.006,0;-1.5075,-.864,0;-2.5125,.8816,0;-1.5075,.8776,0;-.4999,.8724,0;-3.5227,-.864,0;-2.0075,.0084,0;-3.216,-2.5869,0;-2.5125,-.864,0;-.796,2.5972,0;-5.6732,3.3188,0;-1.6624,-6.3733,0;-2.9413,2.7833,0;-1.718,-3.5899,0;-3.5348,1.1561,0;-3.4233,-3.8935,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-3.9923,1.0532,0;-3.4356,1.3739,0;.3843,.3198,0;.3814,-.3233,0;-4.4128,-.3164,0;-4.4137,.3273,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-2.5995,1.374,0;-2.0427,1.0528,0;-1.4192,1.3697,0;-.0294,1.0416,0;-3.992,-1.0365,0;-3.7083,-2.6746,0;-2.7238,-2.4993,0;-2.2627,-1.2972,0;-.4115,2.9168,0;
Duplicates	ChEBI34792_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34792_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34792_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34792_p0.sdf