CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9938_s0_p0 (4551)

Formula C₂₂H₃₃NO₂

MW 343.51

InChIKey MGAZMNWJFPAAIU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 25

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 3.5162

PSA 32.7

MR 102.988

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.76063

PM7_Total_Energy_ev -3923.76279

PM7_Electronic_Energy_ev -38828.02684

PM7_Dipole_Debye 2.58336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.687

PM7_LUMO_Energy_ev 1.052

PM7_COSMO_Area_square_ang 327.93

PM7_COSMO_Volue_cubic_ang 434.1

PM7_Electron_Affinity_ev -1.052

PM7_Ionization_Energy_ev 8.687

PM7_Energy_Gap_ev 9.739

PM7_Global_Hardness_ev 4.8695

PM7_Global_Softness_ev 0.20535989321285553

PM7_Chemical_Potential_ev -3.8175

PM7_Electronigativity_ev 3.8175

PM7_Back_Donation_Energy_ev -1.217375

PM7_Electrophilicity_ev 1.49638630762912

OPENEYE_Name (1~{R},2~{S},5~{R},7~{S},8~{R},11~{R},12~{S},14~{R},18~{S})-12-methyl-6-methylene-17-oxa-14-azahexacyclo[10.6.3.1^{5,8}.0^{1,11}.0^{2,8}.0^{14,18}]docosan-7-ol

SMILES C1(=C)C2CCC3C(C2)(C1O)CCC4C35CCCC4(CN6C5OCC6)C

Canonical_SMILES C=C1[C@@H]2CC[C@H]3[C@]([C@H]1O)(C2)CC[C@H]1[C@@]23CCC[C@]1(C)CN1[C@H]2OCC1

InChI 1/C22H33NO2/c1-14-15-4-5-17-21(12-15,18(14)24)9-6-16-20(2)7-3-8-22(16,17)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3

InChI_3D 1S/C22H33NO2/c1-14-15-4-5-17-21(12-15,18(14)24)9-6-16-20(2)7-3-8-22(16,17)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/t15-,16-,17+,18+,19+,20-,21-,22-/m1/s1

AuxInfo 1/0/N:2,22,3,4,5,6,9,7,8,11,13,10,12,1,14,17,16,15,18,21,19,20,23,25,24/rA:58cCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s3;s6;s3;;;;s11;s1s4s10;s1;s5;s6;;s8s10s15s16;s7s16s17s18;s9s12s17;s21;s11s12s18;s13s18;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s22;s22;s22;s25;/rC:;1,0,0;-4.5674,-.5298,0;-1.266,-.2232,0;-2.2057,-.5653,0;-2.7267,-3.5197,0;-4.2254,-1.4695,0;-1.787,-3.1777,0;-4.1448,.3765,0;-.6736,-1.8508,0;-.5053,.6446,0;-2.2988,.2959,0;.0098,1.5017,0;-.5,-.866,0;-.8473,-2.8356,0;-2.3794,-1.5501,0;-3.4927,-2.8769,0;-1.5668,1.8657,0;-1.6133,-2.1929,0;-3.3191,-1.8921,0;-3.2051,.7186,0;-2.3859,1.2921,0;-1.4796,.8695,0;-.6463,2.2564,0;-.0813,-3.4784,0;1.25,.433,0;1.25,-.433,0;-4.977,-.8166,0;-4.9504,-.2084,0;-1.516,.2098,0;-.883,.0982,0;-2.7057,-.5653,0;-2.2926,-.0729,0;-2.4767,-3.9527,0;-3.1097,-3.8411,0;-4.3122,-1.9619,0;-4.7235,-1.513,0;-1.287,-3.1777,0;-1.7002,-3.6701,0;-4.6372,.4634,0;-4.1884,.8746,0;-.1736,-1.8508,0;-.5868,-2.3432,0;-.0521,.4333,0;-.668,.1718,0;-1.9452,-.0576,0;-2.5856,-.1136,0;.3508,1.8674,0;.4091,1.2008,0;-.0302,-1.037,0;-1.1687,-3.2187,0;-2.4662,-2.0425,0;-3.9626,-3.0479,0;-1.5581,2.3656,0;-2.0992,.8826,0;-2.6727,1.7017,0;-1.9764,1.5789,0;.3886,-3.3074,0;

Duplicates ChEBI9938_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9938_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9938_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9938_s0_p0.sdf

Formula	C₂₂H₃₃NO₂
MW	343.51
InChIKey	MGAZMNWJFPAAIU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	25
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	3.5162
PSA	32.7
MR	102.988
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.76063
PM7_Total_Energy_ev	-3923.76279
PM7_Electronic_Energy_ev	-38828.02684
PM7_Dipole_Debye	2.58336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.687
PM7_LUMO_Energy_ev	1.052
PM7_COSMO_Area_square_ang	327.93
PM7_COSMO_Volue_cubic_ang	434.1
PM7_Electron_Affinity_ev	-1.052
PM7_Ionization_Energy_ev	8.687
PM7_Energy_Gap_ev	9.739
PM7_Global_Hardness_ev	4.8695
PM7_Global_Softness_ev	0.20535989321285553
PM7_Chemical_Potential_ev	-3.8175
PM7_Electronigativity_ev	3.8175
PM7_Back_Donation_Energy_ev	-1.217375
PM7_Electrophilicity_ev	1.49638630762912
OPENEYE_Name	(1~{R},2~{S},5~{R},7~{S},8~{R},11~{R},12~{S},14~{R},18~{S})-12-methyl-6-methylene-17-oxa-14-azahexacyclo[10.6.3.1^{5,8}.0^{1,11}.0^{2,8}.0^{14,18}]docosan-7-ol
SMILES	C1(=C)C2CCC3C(C2)(C1O)CCC4C35CCCC4(CN6C5OCC6)C
Canonical_SMILES	C=C1[C@@H]2CC[C@H]3[C@]([C@H]1O)(C2)CC[C@H]1[C@@]23CCC[C@]1(C)CN1[C@H]2OCC1
InChI	1/C22H33NO2/c1-14-15-4-5-17-21(12-15,18(14)24)9-6-16-20(2)7-3-8-22(16,17)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3
InChI_3D	1S/C22H33NO2/c1-14-15-4-5-17-21(12-15,18(14)24)9-6-16-20(2)7-3-8-22(16,17)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/t15-,16-,17+,18+,19+,20-,21-,22-/m1/s1
AuxInfo	1/0/N:2,22,3,4,5,6,9,7,8,11,13,10,12,1,14,17,16,15,18,21,19,20,23,25,24/rA:58cCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s3;s6;s3;;;;s11;s1s4s10;s1;s5;s6;;s8s10s15s16;s7s16s17s18;s9s12s17;s21;s11s12s18;s13s18;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s22;s22;s22;s25;/rC:;1,0,0;-4.5674,-.5298,0;-1.266,-.2232,0;-2.2057,-.5653,0;-2.7267,-3.5197,0;-4.2254,-1.4695,0;-1.787,-3.1777,0;-4.1448,.3765,0;-.6736,-1.8508,0;-.5053,.6446,0;-2.2988,.2959,0;.0098,1.5017,0;-.5,-.866,0;-.8473,-2.8356,0;-2.3794,-1.5501,0;-3.4927,-2.8769,0;-1.5668,1.8657,0;-1.6133,-2.1929,0;-3.3191,-1.8921,0;-3.2051,.7186,0;-2.3859,1.2921,0;-1.4796,.8695,0;-.6463,2.2564,0;-.0813,-3.4784,0;1.25,.433,0;1.25,-.433,0;-4.977,-.8166,0;-4.9504,-.2084,0;-1.516,.2098,0;-.883,.0982,0;-2.7057,-.5653,0;-2.2926,-.0729,0;-2.4767,-3.9527,0;-3.1097,-3.8411,0;-4.3122,-1.9619,0;-4.7235,-1.513,0;-1.287,-3.1777,0;-1.7002,-3.6701,0;-4.6372,.4634,0;-4.1884,.8746,0;-.1736,-1.8508,0;-.5868,-2.3432,0;-.0521,.4333,0;-.668,.1718,0;-1.9452,-.0576,0;-2.5856,-.1136,0;.3508,1.8674,0;.4091,1.2008,0;-.0302,-1.037,0;-1.1687,-3.2187,0;-2.4662,-2.0425,0;-3.9626,-3.0479,0;-1.5581,2.3656,0;-2.0992,.8826,0;-2.6727,1.7017,0;-1.9764,1.5789,0;.3886,-3.3074,0;
Duplicates	ChEBI9938_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9938_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9938_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9938_s0_p0.sdf