CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2909_s0_p7 (908)

Formula C₂₂H₃₄NO₂

MW 344.52

InChIKey KWVIBDAKHDJCNY-VKJDIFRINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 25

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 3.7304

PSA 33.9

MR 103.95

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.49001

PM7_Total_Energy_ev -3931.77719

PM7_Electronic_Energy_ev -39805.46117

PM7_Dipole_Debye 8.50086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.145

PM7_LUMO_Energy_ev -3.123

PM7_COSMO_Area_square_ang 324.24

PM7_COSMO_Volue_cubic_ang 437.64

PM7_Electron_Affinity_ev 3.123

PM7_Ionization_Energy_ev 12.145

PM7_Energy_Gap_ev 9.022

PM7_Global_Hardness_ev 4.511

PM7_Global_Softness_ev 0.22168033695411218

PM7_Chemical_Potential_ev -7.634

PM7_Electronigativity_ev 7.634

PM7_Back_Donation_Energy_ev -1.12775

PM7_Electrophilicity_ev 6.459538461538462

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-azoniahexacyclo[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(C[NH+]6C5OCC6)C

Canonical_SMILES C=C1[C@H]2CC[C@@]3([C@@H]1O)[C@H](C2)[C@]12CCC[C@@]([C@@H]2CC3)(C[N@@H+]2[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/p+1/fC22H34NO2/h23H/q+1

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/p+1/t15-,16-,17-,18+,19+,20+,21-,22+/m0/s1

AuxInfo 1/1/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/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;.849,.2956,0;

Duplicates ChEBI2909_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2909_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2909_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2909_s0_p7.sdf

Formula	C₂₂H₃₄NO₂
MW	344.52
InChIKey	KWVIBDAKHDJCNY-VKJDIFRINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	25
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	3.7304
PSA	33.9
MR	103.95
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.49001
PM7_Total_Energy_ev	-3931.77719
PM7_Electronic_Energy_ev	-39805.46117
PM7_Dipole_Debye	8.50086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.145
PM7_LUMO_Energy_ev	-3.123
PM7_COSMO_Area_square_ang	324.24
PM7_COSMO_Volue_cubic_ang	437.64
PM7_Electron_Affinity_ev	3.123
PM7_Ionization_Energy_ev	12.145
PM7_Energy_Gap_ev	9.022
PM7_Global_Hardness_ev	4.511
PM7_Global_Softness_ev	0.22168033695411218
PM7_Chemical_Potential_ev	-7.634
PM7_Electronigativity_ev	7.634
PM7_Back_Donation_Energy_ev	-1.12775
PM7_Electrophilicity_ev	6.459538461538462
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-azoniahexacyclo[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(C[NH+]6C5OCC6)C
Canonical_SMILES	C=C1[C@H]2CC[C@@]3([C@@H]1O)[C@H](C2)[C@]12CCC[C@@]([C@@H]2CC3)(C[N@@H+]2[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/p+1/fC22H34NO2/h23H/q+1
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/p+1/t15-,16-,17-,18+,19+,20+,21-,22+/m0/s1
AuxInfo	1/1/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/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;.849,.2956,0;
Duplicates	ChEBI2909_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2909_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2909_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2909_s0_p7.sdf