CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7807_s0_p7 (3485)

Formula C₂₄H₃₆NO₃

MW 386.55

InChIKey YHPDTHOCMSACJY-RJYGFBIHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 28

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 4.3012

PSA 39.97

MR 113.688

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.72436

PM7_Total_Energy_ev -4499.63047

PM7_Electronic_Energy_ev -46516.79118

PM7_Dipole_Debye 15.08898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.99

PM7_LUMO_Energy_ev -3.468

PM7_COSMO_Area_square_ang 365.39

PM7_COSMO_Volue_cubic_ang 489.09

PM7_Electron_Affinity_ev 3.468

PM7_Ionization_Energy_ev 11.99

PM7_Energy_Gap_ev 8.522

PM7_Global_Hardness_ev 4.261

PM7_Global_Softness_ev 0.2346866932644919

PM7_Chemical_Potential_ev -7.729

PM7_Electronigativity_ev 7.729

PM7_Back_Donation_Energy_ev -1.06525

PM7_Electrophilicity_ev 7.009791246186341

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

SMILES C1(=C)C2CCC3C(C2)(C1OC(=O)C)CCC4C35CCCC4(C[NH+]6C5OCC6)C

Canonical_SMILES CC(=O)O[C@@H]1C(=C)[C@H]2C[C@]31CC[C@@H]1[C@]4([C@@H]3CC2)CCC[C@@]1(C)C[N@H+]1[C@H]4OCC1

InChI 1/C24H35NO3/c1-15-17-5-6-19-23(13-17,20(15)28-16(2)26)10-7-18-22(3)8-4-9-24(18,19)21-25(14-22)11-12-27-21/h17-21H,1,4-14H2,2-3H3/p+1/fC24H36NO3/h25H/q+1

InChI_3D 1S/C24H35NO3/c1-15-17-5-6-19-23(13-17,20(15)28-16(2)26)10-7-18-22(3)8-4-9-24(18,19)21-25(14-22)11-12-27-21/h17-21H,1,4-14H2,2-3H3/p+1/t17-,18+,19-,20-,21+,22+,23-,24+/m1/s1

AuxInfo 1/1/N:2,23,24,4,5,6,7,10,8,9,12,14,11,13,1,3,15,18,17,16,19,22,20,21,25,26,27,28/F:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;;s4;s7;s4;;;;s12;s1s5s11;s1;s6;s7;;s9s11s16s17;s8s17s18s19;s10s13s18;s3;s22;s12s13s19;d3;s14s19;s3s16;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;/rC:;1,0,0;1.433,-3.6185,0;-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;1.6066,-2.6337,0;-2.3859,1.2921,0;-1.4796,.8695,0;2.199,-4.2613,0;-.6463,2.2564,0;.4933,-3.9605,0;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;-.5259,-2.4526,0;-2.4662,-2.0425,0;-3.9626,-3.0479,0;-1.5581,2.3656,0;1.1142,-2.5469,0;1.6934,-2.1413,0;2.099,-2.7205,0;-2.0992,.8826,0;-2.6727,1.7017,0;-1.9764,1.5789,0;-1.1023,1.1975,0;

Duplicates ChEBI7807_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7807_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7807_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7807_s0_p7.sdf

Formula	C₂₄H₃₆NO₃
MW	386.55
InChIKey	YHPDTHOCMSACJY-RJYGFBIHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	28
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	4.3012
PSA	39.97
MR	113.688
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.72436
PM7_Total_Energy_ev	-4499.63047
PM7_Electronic_Energy_ev	-46516.79118
PM7_Dipole_Debye	15.08898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.99
PM7_LUMO_Energy_ev	-3.468
PM7_COSMO_Area_square_ang	365.39
PM7_COSMO_Volue_cubic_ang	489.09
PM7_Electron_Affinity_ev	3.468
PM7_Ionization_Energy_ev	11.99
PM7_Energy_Gap_ev	8.522
PM7_Global_Hardness_ev	4.261
PM7_Global_Softness_ev	0.2346866932644919
PM7_Chemical_Potential_ev	-7.729
PM7_Electronigativity_ev	7.729
PM7_Back_Donation_Energy_ev	-1.06525
PM7_Electrophilicity_ev	7.009791246186341
OPENEYE_Name	[(1~{S},2~{R},5~{R},7~{R},8~{R},11~{S},12~{R},14~{R},18~{S})-12-methyl-6-methylene-17-oxa-14-azoniahexacyclo[10.6.3.1^{5,8}.0^{1,11}.0^{2,8}.0^{14,18}]docosan-7-yl] acetate
SMILES	C1(=C)C2CCC3C(C2)(C1OC(=O)C)CCC4C35CCCC4(C[NH+]6C5OCC6)C
Canonical_SMILES	CC(=O)O[C@@H]1C(=C)[C@H]2C[C@]31CC[C@@H]1[C@]4([C@@H]3CC2)CCC[C@@]1(C)C[N@H+]1[C@H]4OCC1
InChI	1/C24H35NO3/c1-15-17-5-6-19-23(13-17,20(15)28-16(2)26)10-7-18-22(3)8-4-9-24(18,19)21-25(14-22)11-12-27-21/h17-21H,1,4-14H2,2-3H3/p+1/fC24H36NO3/h25H/q+1
InChI_3D	1S/C24H35NO3/c1-15-17-5-6-19-23(13-17,20(15)28-16(2)26)10-7-18-22(3)8-4-9-24(18,19)21-25(14-22)11-12-27-21/h17-21H,1,4-14H2,2-3H3/p+1/t17-,18+,19-,20-,21+,22+,23-,24+/m1/s1
AuxInfo	1/1/N:2,23,24,4,5,6,7,10,8,9,12,14,11,13,1,3,15,18,17,16,19,22,20,21,25,26,27,28/F:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;;s4;s7;s4;;;;s12;s1s5s11;s1;s6;s7;;s9s11s16s17;s8s17s18s19;s10s13s18;s3;s22;s12s13s19;d3;s14s19;s3s16;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;/rC:;1,0,0;1.433,-3.6185,0;-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;1.6066,-2.6337,0;-2.3859,1.2921,0;-1.4796,.8695,0;2.199,-4.2613,0;-.6463,2.2564,0;.4933,-3.9605,0;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;-.5259,-2.4526,0;-2.4662,-2.0425,0;-3.9626,-3.0479,0;-1.5581,2.3656,0;1.1142,-2.5469,0;1.6934,-2.1413,0;2.099,-2.7205,0;-2.0992,.8826,0;-2.6727,1.7017,0;-1.9764,1.5789,0;-1.1023,1.1975,0;
Duplicates	ChEBI7807_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7807_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7807_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7807_s0_p7.sdf