CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34792_p7 (11253)

Formula C₁₉H₂₆NO

MW 284.42

InChIKey JBRYWENFVHQBGY-DMFJMUDQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 3.3402

PSA 36.84

MR 93.4742

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 201.64225

PM7_Total_Energy_ev -3157.33318

PM7_Electronic_Energy_ev -25734.90679

PM7_Dipole_Debye 3.98935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.379

PM7_LUMO_Energy_ev -2.909

PM7_COSMO_Area_square_ang 338.23

PM7_COSMO_Volue_cubic_ang 394.47

PM7_Electron_Affinity_ev 2.909

PM7_Ionization_Energy_ev 12.379

PM7_Energy_Gap_ev 9.47

PM7_Global_Hardness_ev 4.735

PM7_Global_Softness_ev 0.21119324181626187

PM7_Chemical_Potential_ev -7.644

PM7_Electronigativity_ev 7.644

PM7_Back_Donation_Energy_ev -1.18375

PM7_Electrophilicity_ev 6.170088278775079

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-azoniaspiro[5.5]undecan-10-ol

SMILES C#CC=CC1C(CCCC12CCCC([NH2+]2)CC=CC#C)O

Canonical_SMILES C#C/C=C/C[C@@H]1CCC[C@@]2([NH2+]1)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/p+1/fC19H26NO/h20H/q+1

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/p+1/b7-5+,12-6+/t16-,17-,18+,19-/m1/s1

AuxInfo 1/1/N:2,1,4,3,6,5,8,10,9,19,12,7,11,14,13,17,15,16,18,20,21/F:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:-1.7916,3.7467,0;-8.751,1.8705,0;-2.5581,3.1044,0;-7.8117,1.5272,0;-3.3246,2.4622,0;-6.8725,1.1839,0;-3.1516,1.4772,0;-6.1056,1.8257,0;-.5075,-.8672,0;-3.5227,-.864,0;;-4.0306,.006,0;-1.5075,-.864,0;-2.5125,-.864,0;-1.5075,.8776,0;-.4999,.8724,0;-3.5227,.8816,0;-2.0075,.0084,0;-5.1664,1.4824,0;-2.5125,.8816,0;-.796,2.5972,0;-1.4084,4.0678,0;-9.2206,2.0421,0;-3.7943,2.6335,0;-6.7863,.6914,0;-3.5348,1.1561,0;-6.1917,2.3182,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;.3843,.3198,0;.3814,-.3233,0;-4.4128,-.3164,0;-4.4137,.3273,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-1.4192,1.3697,0;-.0294,1.0416,0;-3.4355,1.3739,0;-4.9947,1.952,0;-5.338,1.0127,0;-2.5994,1.374,0;-.4115,2.9168,0;-2.0427,1.0528,0;

Duplicates ChEBI34792_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34792_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34792_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34792_p7.sdf

Formula	C₁₉H₂₆NO
MW	284.42
InChIKey	JBRYWENFVHQBGY-DMFJMUDQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	3.3402
PSA	36.84
MR	93.4742
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	201.64225
PM7_Total_Energy_ev	-3157.33318
PM7_Electronic_Energy_ev	-25734.90679
PM7_Dipole_Debye	3.98935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.379
PM7_LUMO_Energy_ev	-2.909
PM7_COSMO_Area_square_ang	338.23
PM7_COSMO_Volue_cubic_ang	394.47
PM7_Electron_Affinity_ev	2.909
PM7_Ionization_Energy_ev	12.379
PM7_Energy_Gap_ev	9.47
PM7_Global_Hardness_ev	4.735
PM7_Global_Softness_ev	0.21119324181626187
PM7_Chemical_Potential_ev	-7.644
PM7_Electronigativity_ev	7.644
PM7_Back_Donation_Energy_ev	-1.18375
PM7_Electrophilicity_ev	6.170088278775079
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-azoniaspiro[5.5]undecan-10-ol
SMILES	C#CC=CC1C(CCCC12CCCC([NH2+]2)CC=CC#C)O
Canonical_SMILES	C#C/C=C/C[C@@H]1CCC[C@@]2([NH2+]1)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/p+1/fC19H26NO/h20H/q+1
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/p+1/b7-5+,12-6+/t16-,17-,18+,19-/m1/s1
AuxInfo	1/1/N:2,1,4,3,6,5,8,10,9,19,12,7,11,14,13,17,15,16,18,20,21/F:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:-1.7916,3.7467,0;-8.751,1.8705,0;-2.5581,3.1044,0;-7.8117,1.5272,0;-3.3246,2.4622,0;-6.8725,1.1839,0;-3.1516,1.4772,0;-6.1056,1.8257,0;-.5075,-.8672,0;-3.5227,-.864,0;;-4.0306,.006,0;-1.5075,-.864,0;-2.5125,-.864,0;-1.5075,.8776,0;-.4999,.8724,0;-3.5227,.8816,0;-2.0075,.0084,0;-5.1664,1.4824,0;-2.5125,.8816,0;-.796,2.5972,0;-1.4084,4.0678,0;-9.2206,2.0421,0;-3.7943,2.6335,0;-6.7863,.6914,0;-3.5348,1.1561,0;-6.1917,2.3182,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;.3843,.3198,0;.3814,-.3233,0;-4.4128,-.3164,0;-4.4137,.3273,0;-1.4222,-1.3567,0;-1.9779,-1.0335,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-1.4192,1.3697,0;-.0294,1.0416,0;-3.4355,1.3739,0;-4.9947,1.952,0;-5.338,1.0127,0;-2.5994,1.374,0;-.4115,2.9168,0;-2.0427,1.0528,0;
Duplicates	ChEBI34792_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34792_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34792_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34792_p7.sdf