CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2909_s0_p0 (907)

Formula C₂₂H₃₃NO₂

MW 343.51

InChIKey KWVIBDAKHDJCNY-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 -74.46135

PM7_Total_Energy_ev -3924.17632

PM7_Electronic_Energy_ev -39235.69487

PM7_Dipole_Debye 1.19583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.322

PM7_LUMO_Energy_ev 1.053

PM7_COSMO_Area_square_ang 325.49

PM7_COSMO_Volue_cubic_ang 433.91

PM7_Electron_Affinity_ev -1.053

PM7_Ionization_Energy_ev 8.322

PM7_Energy_Gap_ev 9.375

PM7_Global_Hardness_ev 4.6875

PM7_Global_Softness_ev 0.21333333333333335

PM7_Chemical_Potential_ev -3.6345

PM7_Electronigativity_ev 3.6345

PM7_Back_Donation_Energy_ev -1.171875

PM7_Electrophilicity_ev 1.40902296

OPENEYE_Name (1~{R},2~{S},4~{S},6~{R},7~{S},10~{S},11~{S},13~{S},17~{R})-11-methyl-5-methylene-16-oxa-13-azahexacyclo[9.6.3.2^{4,7}.0^{1,10}.0^{2,7}.0^{13,17}]docosan-6-ol

SMILES C1(=C)C2CCC3(C1O)CCC4C5(C3C2)CCCC4(CN6C5OCC6)C

Canonical_SMILES C=C1[C@H]2CC[C@@]3([C@@H]1O)[C@H](C2)[C@]12CCC[C@@]([C@@H]2CC3)(CN2[C@@H]1OCC2)C

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

InChI_3D 1S/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/t15-,16-,17-,18+,19+,20+,21-,22+/m0/s1

AuxInfo 1/0/N:2,22,3,4,5,9,6,7,8,11,13,10,12,1,14,16,17,15,18,21,19,20,23,25,24/rA:58cCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s4;s5;s3;;;;s11;s1s4s10;s1;s5;s10;;s7s8s15s17;s6s16s17s18;s9s12s16;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:;-.875,-1.5155,0;1.832,3.2229,0;-1.5,.866,0;-1.5,4.3301,0;.9659,3.7229,0;-2,1.7321,0;-2,3.4641,0;2.0908,2.257,0;0,1.7321,0;-.525,-.2878,0;.6248,1.1322,0;-.3685,-1.2755,0;-.5,.866,0;-2,3.4641,0;-.5,4.3301,0;-.5,2.5981,0;1.0731,-.5409,0;-1.5,2.5981,0;0,3.4641,0;1.5908,1.391,0;3.3258,1.6194,0;.366,.1662,0;.6191,-1.4319,0;-3.3406,4.589,0;-.625,-1.9486,0;-1.375,-1.5155,0;1.9614,3.7059,0;2.332,3.2229,0;-1.4132,.3736,0;-1.9698,.695,0;-1.9698,4.5011,0;-1.4132,4.8225,0;.7159,4.1559,0;1.3195,4.0765,0;-2.383,1.4107,0;-2.383,2.0534,0;-2.383,3.1427,0;-2.383,3.7855,0;2.5238,2.507,0;2.4443,1.9034,0;.383,2.0534,0;.383,1.4107,0;-1.0079,-.4172,0;-.7042,.179,0;.1267,1.1757,0;.5813,1.6302,0;-.3947,-1.7748,0;-.8679,-1.3016,0;-.75,.433,0;-2.383,3.1427,0;-.25,4.7631,0;-.75,3.0311,0;1.3878,-.9295,0;3.3911,1.1237,0;3.2605,2.1151,0;3.8215,1.6847,0;-3.8104,4.418,0;

Duplicates ChEBI2909_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2909_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2909_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2909_s0_p0.sdf

Formula	C₂₂H₃₃NO₂
MW	343.51
InChIKey	KWVIBDAKHDJCNY-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	-74.46135
PM7_Total_Energy_ev	-3924.17632
PM7_Electronic_Energy_ev	-39235.69487
PM7_Dipole_Debye	1.19583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.322
PM7_LUMO_Energy_ev	1.053
PM7_COSMO_Area_square_ang	325.49
PM7_COSMO_Volue_cubic_ang	433.91
PM7_Electron_Affinity_ev	-1.053
PM7_Ionization_Energy_ev	8.322
PM7_Energy_Gap_ev	9.375
PM7_Global_Hardness_ev	4.6875
PM7_Global_Softness_ev	0.21333333333333335
PM7_Chemical_Potential_ev	-3.6345
PM7_Electronigativity_ev	3.6345
PM7_Back_Donation_Energy_ev	-1.171875
PM7_Electrophilicity_ev	1.40902296
OPENEYE_Name	(1~{R},2~{S},4~{S},6~{R},7~{S},10~{S},11~{S},13~{S},17~{R})-11-methyl-5-methylene-16-oxa-13-azahexacyclo[9.6.3.2^{4,7}.0^{1,10}.0^{2,7}.0^{13,17}]docosan-6-ol
SMILES	C1(=C)C2CCC3(C1O)CCC4C5(C3C2)CCCC4(CN6C5OCC6)C
Canonical_SMILES	C=C1[C@H]2CC[C@@]3([C@@H]1O)[C@H](C2)[C@]12CCC[C@@]([C@@H]2CC3)(CN2[C@@H]1OCC2)C
InChI	1/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3
InChI_3D	1S/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/t15-,16-,17-,18+,19+,20+,21-,22+/m0/s1
AuxInfo	1/0/N:2,22,3,4,5,9,6,7,8,11,13,10,12,1,14,16,17,15,18,21,19,20,23,25,24/rA:58cCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s4;s5;s3;;;;s11;s1s4s10;s1;s5;s10;;s7s8s15s17;s6s16s17s18;s9s12s16;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:;-.875,-1.5155,0;1.832,3.2229,0;-1.5,.866,0;-1.5,4.3301,0;.9659,3.7229,0;-2,1.7321,0;-2,3.4641,0;2.0908,2.257,0;0,1.7321,0;-.525,-.2878,0;.6248,1.1322,0;-.3685,-1.2755,0;-.5,.866,0;-2,3.4641,0;-.5,4.3301,0;-.5,2.5981,0;1.0731,-.5409,0;-1.5,2.5981,0;0,3.4641,0;1.5908,1.391,0;3.3258,1.6194,0;.366,.1662,0;.6191,-1.4319,0;-3.3406,4.589,0;-.625,-1.9486,0;-1.375,-1.5155,0;1.9614,3.7059,0;2.332,3.2229,0;-1.4132,.3736,0;-1.9698,.695,0;-1.9698,4.5011,0;-1.4132,4.8225,0;.7159,4.1559,0;1.3195,4.0765,0;-2.383,1.4107,0;-2.383,2.0534,0;-2.383,3.1427,0;-2.383,3.7855,0;2.5238,2.507,0;2.4443,1.9034,0;.383,2.0534,0;.383,1.4107,0;-1.0079,-.4172,0;-.7042,.179,0;.1267,1.1757,0;.5813,1.6302,0;-.3947,-1.7748,0;-.8679,-1.3016,0;-.75,.433,0;-2.383,3.1427,0;-.25,4.7631,0;-.75,3.0311,0;1.3878,-.9295,0;3.3911,1.1237,0;3.2605,2.1151,0;3.8215,1.6847,0;-3.8104,4.418,0;
Duplicates	ChEBI2909_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2909_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2909_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2909_s0_p0.sdf