CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5999_p7 (2616)

Formula C₁₈H₂₄NO₂

MW 286.39

InChIKey FWXCNFQLKQCXQP-MKHUOFSTNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 2.8955

PSA 22.9

MR 88.0547

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.02613

PM7_Total_Energy_ev -3304.47682

PM7_Electronic_Energy_ev -26914.35083

PM7_Dipole_Debye 7.20989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.918

PM7_LUMO_Energy_ev -3.331

PM7_COSMO_Area_square_ang 305.54

PM7_COSMO_Volue_cubic_ang 358.81

PM7_Electron_Affinity_ev 3.331

PM7_Ionization_Energy_ev 11.918

PM7_Energy_Gap_ev 8.587

PM7_Global_Hardness_ev 4.2935

PM7_Global_Softness_ev 0.232910213112845

PM7_Chemical_Potential_ev -7.6245

PM7_Electronigativity_ev 7.6245

PM7_Back_Donation_Energy_ev -1.073375

PM7_Electrophilicity_ev 6.769884738558286

OPENEYE_Name (2~{R},4~{a}~{R},7~{R},13~{b}~{S})-2,12-dimethoxy-1,2,4~{a},5,6,7,8,9-octahydroindolo[7~{a},1-a]isoquinolin-7-ium

SMILES c1cc(cc2c1CC[NH+]3C24CC(C=CC4CC3)OC)OC

Canonical_SMILES CO[C@H]1C=C[C@@H]2[C@]3(C1)[N@H+](CC2)CCc1c3cc(OC)cc1

InChI 1/C18H23NO2/c1-20-15-5-3-13-7-9-19-10-8-14-4-6-16(21-2)12-18(14,19)17(13)11-15/h3-6,11,14,16H,7-10,12H2,1-2H3/p+1/fC18H24NO2/h19H/q+1

InChI_3D 1S/C18H23NO2/c1-20-15-5-3-13-7-9-19-10-8-14-4-6-16(21-2)12-18(14,19)17(13)11-15/h3-6,11,14,16H,7-10,12H2,1-2H3/p+1/t14-,16-,18-/m0/s1

AuxInfo 1/1/N:17,18,1,7,2,8,9,10,12,13,3,11,4,14,6,15,5,16,19,20,21/F:m/rA:45cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;s4;;;s9;s10;s7s10;s8s11;s5s11s14;;;s12s13s16;s6s17;s15s18;s1;s2;s3;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;/rC:;-.5,-.866,0;1,-1.7321,0;1,0,0;1.5,-.866,0;0,-1.7321,0;2.8601,-2.5602,0;1.882,-2.7681,0;1.5,.866,0;4.0827,-1.2024,0;1.5219,-1.0739,0;2.5,.866,0;3.9781,-.2079,0;3.1691,-1.6092,0;1.2128,-2.025,0;2.5,-.866,0;-1.5,-2.5981,0;-.4802,-4.192,0;3,0,0;-.5,-2.5981,0;.1354,-3.404,0;-.25,.433,0;-1,-.866,0;1.25,-2.1651,0;3.1947,-2.9318,0;1.7275,-3.2437,0;1.0302,1.037,0;1.5868,1.3584,0;4.5717,-1.0985,0;4.2372,-1.678,0;1.0267,-1.0043,0;1.5044,-.5742,0;2.4132,1.3584,0;2.9698,1.037,0;4.0304,.2893,0;4.4781,-.2079,0;3.5407,-1.9437,0;.7714,-1.7903,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;-.0862,-4.4999,0;-.8742,-3.8842,0;-.7881,-4.586,0;3.2034,-.4568,0;

Duplicates ChEBI5999_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5999_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5999_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5999_p7.sdf

Formula	C₁₈H₂₄NO₂
MW	286.39
InChIKey	FWXCNFQLKQCXQP-MKHUOFSTNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	2.8955
PSA	22.9
MR	88.0547
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.02613
PM7_Total_Energy_ev	-3304.47682
PM7_Electronic_Energy_ev	-26914.35083
PM7_Dipole_Debye	7.20989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.918
PM7_LUMO_Energy_ev	-3.331
PM7_COSMO_Area_square_ang	305.54
PM7_COSMO_Volue_cubic_ang	358.81
PM7_Electron_Affinity_ev	3.331
PM7_Ionization_Energy_ev	11.918
PM7_Energy_Gap_ev	8.587
PM7_Global_Hardness_ev	4.2935
PM7_Global_Softness_ev	0.232910213112845
PM7_Chemical_Potential_ev	-7.6245
PM7_Electronigativity_ev	7.6245
PM7_Back_Donation_Energy_ev	-1.073375
PM7_Electrophilicity_ev	6.769884738558286
OPENEYE_Name	(2~{R},4~{a}~{R},7~{R},13~{b}~{S})-2,12-dimethoxy-1,2,4~{a},5,6,7,8,9-octahydroindolo[7~{a},1-a]isoquinolin-7-ium
SMILES	c1cc(cc2c1CC[NH+]3C24CC(C=CC4CC3)OC)OC
Canonical_SMILES	CO[C@H]1C=C[C@@H]2[C@]3(C1)[N@H+](CC2)CCc1c3cc(OC)cc1
InChI	1/C18H23NO2/c1-20-15-5-3-13-7-9-19-10-8-14-4-6-16(21-2)12-18(14,19)17(13)11-15/h3-6,11,14,16H,7-10,12H2,1-2H3/p+1/fC18H24NO2/h19H/q+1
InChI_3D	1S/C18H23NO2/c1-20-15-5-3-13-7-9-19-10-8-14-4-6-16(21-2)12-18(14,19)17(13)11-15/h3-6,11,14,16H,7-10,12H2,1-2H3/p+1/t14-,16-,18-/m0/s1
AuxInfo	1/1/N:17,18,1,7,2,8,9,10,12,13,3,11,4,14,6,15,5,16,19,20,21/F:m/rA:45cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;s4;;;s9;s10;s7s10;s8s11;s5s11s14;;;s12s13s16;s6s17;s15s18;s1;s2;s3;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;/rC:;-.5,-.866,0;1,-1.7321,0;1,0,0;1.5,-.866,0;0,-1.7321,0;2.8601,-2.5602,0;1.882,-2.7681,0;1.5,.866,0;4.0827,-1.2024,0;1.5219,-1.0739,0;2.5,.866,0;3.9781,-.2079,0;3.1691,-1.6092,0;1.2128,-2.025,0;2.5,-.866,0;-1.5,-2.5981,0;-.4802,-4.192,0;3,0,0;-.5,-2.5981,0;.1354,-3.404,0;-.25,.433,0;-1,-.866,0;1.25,-2.1651,0;3.1947,-2.9318,0;1.7275,-3.2437,0;1.0302,1.037,0;1.5868,1.3584,0;4.5717,-1.0985,0;4.2372,-1.678,0;1.0267,-1.0043,0;1.5044,-.5742,0;2.4132,1.3584,0;2.9698,1.037,0;4.0304,.2893,0;4.4781,-.2079,0;3.5407,-1.9437,0;.7714,-1.7903,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;-.0862,-4.4999,0;-.8742,-3.8842,0;-.7881,-4.586,0;3.2034,-.4568,0;
Duplicates	ChEBI5999_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5999_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5999_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5999_p7.sdf