CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32185_p7 (10105)

Formula C₁₈H₂₂NO₅

MW 332.38

InChIKey YLWAQARRNQVEHD-SIWYJJIONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 1.3129

PSA 61.59

MR 89.9105

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.12638

PM7_Total_Energy_ev -4162.42036

PM7_Electronic_Energy_ev -34092.88119

PM7_Dipole_Debye 12.12536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.372

PM7_LUMO_Energy_ev -3.748

PM7_COSMO_Area_square_ang 318.15

PM7_COSMO_Volue_cubic_ang 381.27

PM7_Electron_Affinity_ev 3.748

PM7_Ionization_Energy_ev 11.372

PM7_Energy_Gap_ev 7.624

PM7_Global_Hardness_ev 3.812

PM7_Global_Softness_ev 0.2623294858342078

PM7_Chemical_Potential_ev -7.56

PM7_Electronigativity_ev 7.56

PM7_Back_Donation_Energy_ev -0.953

PM7_Electrophilicity_ev 7.4965372507869885

OPENEYE_Name (1~{S},13~{S},15~{S},16~{S},18~{S})-18-methoxy-15-methyl-5,7,12-trioxa-15-azoniapentacyclo[11.7.0.0^{1,16}.0^{2,10}.0^{4,8}]icosa-2,4(8),9,19-tetraen-13-ol

SMILES c1c2c(cc3c1OCO3)C45C=CC(CC4[NH+](CC5(OC2)O)C)OC

Canonical_SMILES CO[C@@H]1C=C[C@@]23[C@H](C1)[N@@H+](C)C[C@@]3(O)OCc1c2cc2OCOc2c1

InChI 1/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/p+1/fC18H22NO5/h19H/q+1

InChI_3D 1S/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/p+1/t12-,16+,17+,18-/m1/s1

AuxInfo 1/1/N:17,18,7,8,1,10,2,9,11,12,3,13,4,5,6,14,15,16,19,23,24,20,21,22/F:m/rA:46cCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s3;;;;s7s10;s10;s4s8s14;s11s15;;;s11s14s17;s5s12;s6s12;s9s16;s16;s13s18;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s17;s17;s18;s18;s18;s23;s19;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;1.1473,-2.0628,0;.1691,-1.8549,0;-1.5,-.866,0;.7872,-3.757,0;-1.809,-3.5491,0;2.5827,.3364,0;1.4563,-3.0139,0;-.191,-3.5491,0;-.5,-2.5981,0;-1.5,-2.5981,0;.171,-5.4374,0;3.1494,-5.1809,0;-1,-4.1369,0;1.6691,.7431,0;2.4781,-.6581,0;-2,-1.7321,0;-3.2404,-2.781,0;2.5337,-4.3929,0;-.25,.433,0;1.25,-2.1651,0;1.4818,-1.6913,0;.0146,-1.3794,0;-1.9698,-.695,0;-1.4132,-.3736,0;1.2112,-4.022,0;.5999,-4.2206,0;-2.059,-3.9821,0;-2.2658,-3.3458,0;2.7372,.8119,0;3.0717,.2325,0;1.8978,-2.7792,0;.1436,-3.1776,0;.5426,-5.1029,0;-.2006,-5.772,0;.5055,-5.809,0;3.5434,-4.8731,0;2.7554,-5.4888,0;3.4572,-5.5749,0;-3.5343,-2.3765,0;-1.3346,-4.5085,0;

Duplicates ChEBI32185_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32185_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32185_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32185_p7.sdf

Formula	C₁₈H₂₂NO₅
MW	332.38
InChIKey	YLWAQARRNQVEHD-SIWYJJIONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	1.3129
PSA	61.59
MR	89.9105
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.12638
PM7_Total_Energy_ev	-4162.42036
PM7_Electronic_Energy_ev	-34092.88119
PM7_Dipole_Debye	12.12536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.372
PM7_LUMO_Energy_ev	-3.748
PM7_COSMO_Area_square_ang	318.15
PM7_COSMO_Volue_cubic_ang	381.27
PM7_Electron_Affinity_ev	3.748
PM7_Ionization_Energy_ev	11.372
PM7_Energy_Gap_ev	7.624
PM7_Global_Hardness_ev	3.812
PM7_Global_Softness_ev	0.2623294858342078
PM7_Chemical_Potential_ev	-7.56
PM7_Electronigativity_ev	7.56
PM7_Back_Donation_Energy_ev	-0.953
PM7_Electrophilicity_ev	7.4965372507869885
OPENEYE_Name	(1~{S},13~{S},15~{S},16~{S},18~{S})-18-methoxy-15-methyl-5,7,12-trioxa-15-azoniapentacyclo[11.7.0.0^{1,16}.0^{2,10}.0^{4,8}]icosa-2,4(8),9,19-tetraen-13-ol
SMILES	c1c2c(cc3c1OCO3)C45C=CC(CC4[NH+](CC5(OC2)O)C)OC
Canonical_SMILES	CO[C@@H]1C=C[C@@]23[C@H](C1)[N@@H+](C)C[C@@]3(O)OCc1c2cc2OCOc2c1
InChI	1/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/p+1/fC18H22NO5/h19H/q+1
InChI_3D	1S/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/p+1/t12-,16+,17+,18-/m1/s1
AuxInfo	1/1/N:17,18,7,8,1,10,2,9,11,12,3,13,4,5,6,14,15,16,19,23,24,20,21,22/F:m/rA:46cCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s3;;;;s7s10;s10;s4s8s14;s11s15;;;s11s14s17;s5s12;s6s12;s9s16;s16;s13s18;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s17;s17;s18;s18;s18;s23;s19;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;1.1473,-2.0628,0;.1691,-1.8549,0;-1.5,-.866,0;.7872,-3.757,0;-1.809,-3.5491,0;2.5827,.3364,0;1.4563,-3.0139,0;-.191,-3.5491,0;-.5,-2.5981,0;-1.5,-2.5981,0;.171,-5.4374,0;3.1494,-5.1809,0;-1,-4.1369,0;1.6691,.7431,0;2.4781,-.6581,0;-2,-1.7321,0;-3.2404,-2.781,0;2.5337,-4.3929,0;-.25,.433,0;1.25,-2.1651,0;1.4818,-1.6913,0;.0146,-1.3794,0;-1.9698,-.695,0;-1.4132,-.3736,0;1.2112,-4.022,0;.5999,-4.2206,0;-2.059,-3.9821,0;-2.2658,-3.3458,0;2.7372,.8119,0;3.0717,.2325,0;1.8978,-2.7792,0;.1436,-3.1776,0;.5426,-5.1029,0;-.2006,-5.772,0;.5055,-5.809,0;3.5434,-4.8731,0;2.7554,-5.4888,0;3.4572,-5.5749,0;-3.5343,-2.3765,0;-1.3346,-4.5085,0;
Duplicates	ChEBI32185_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32185_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32185_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32185_p7.sdf