CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01183_p7 (1386)

Formula C₁₉H₂₂NO₄

MW 328.39

InChIKey UZHSEJADLWPNLE-LZRZXQFNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 1.4535

PSA 71.2

MR 93.0855

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.69283

PM7_Total_Energy_ev -3990.60946

PM7_Electronic_Energy_ev -33862.95315

PM7_Dipole_Debye 12.97438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.619

PM7_LUMO_Energy_ev -3.813

PM7_COSMO_Area_square_ang 310.74

PM7_COSMO_Volue_cubic_ang 382.51

PM7_Electron_Affinity_ev 3.813

PM7_Ionization_Energy_ev 11.619

PM7_Energy_Gap_ev 7.806

PM7_Global_Hardness_ev 3.903

PM7_Global_Softness_ev 0.25621316935690497

PM7_Chemical_Potential_ev -7.716

PM7_Electronigativity_ev 7.716

PM7_Back_Donation_Energy_ev -0.97575

PM7_Electrophilicity_ev 7.627037663335895

OPENEYE_Name (3~{R},4~{R},4~{a}~{S},7~{a}~{R},12~{b}~{S})-3-allyl-4~{a},9-dihydroxy-1,2,3,4,5,6,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one

SMILES c1cc(c2c3c1CC4C5(C3(CC[NH+]4CC=C)C(O2)C(=O)CC5)O)O

Canonical_SMILES C=CC[N@H+]1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2C(=O)CC4)c(cc1)O)O

InChI 1/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/p+1/fC19H22NO4/h20H/q+1

InChI_3D 1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/p+1/t14-,17+,18+,19-/m1/s1

AuxInfo 1/1/N:8,9,1,2,11,12,13,19,14,10,3,6,7,16,4,5,15,17,18,20,23,21,24,22/F:m/rA:46cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;;d8;s3;s7;s11;;s13;s7;s10;s4s13s15;s12s16s17;s9;s14s16s19;d7;s5s15;s6;s18;s1;s2;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s19;s23;s24;s20;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.9106,-4.5359,0;5.3347,-1.6531,0;4.3519,-1.4684,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.826,-4.5359,0;-.0518,-4.0277,0;1.686,-4.0481,0;-.9106,-3.5298,0;1.6954,-3.042,0;-.0423,-3.0217,0;.8239,-3.5335,0;3.7006,-2.2272,0;2.5608,-3.5551,0;-1.7759,-5.0372,0;-1.7134,-2.5237,0;-1.7409,.0255,0;.834,-2.5336,0;1.3024,-.2807,0;.0093,.4999,0;5.5005,-2.1248,0;5.6604,-1.2737,0;4.1862,-.9967,0;1.8845,-1.5689,0;2.1996,-2.1295,0;.2787,-5.4171,0;-.3633,-5.4171,0;1.3184,-4.4489,0;.9964,-5.006,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;-1.3825,-3.695,0;1.2653,-2.7871,0;4.08,-2.5529,0;3.3212,-1.9015,0;-2.1784,-.2165,0;.4035,-2.2792,0;2.878,-3.9416,0;

Duplicates DB01183_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01183_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01183_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01183_p7.sdf

Formula	C₁₉H₂₂NO₄
MW	328.39
InChIKey	UZHSEJADLWPNLE-LZRZXQFNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	1.4535
PSA	71.2
MR	93.0855
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.69283
PM7_Total_Energy_ev	-3990.60946
PM7_Electronic_Energy_ev	-33862.95315
PM7_Dipole_Debye	12.97438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.619
PM7_LUMO_Energy_ev	-3.813
PM7_COSMO_Area_square_ang	310.74
PM7_COSMO_Volue_cubic_ang	382.51
PM7_Electron_Affinity_ev	3.813
PM7_Ionization_Energy_ev	11.619
PM7_Energy_Gap_ev	7.806
PM7_Global_Hardness_ev	3.903
PM7_Global_Softness_ev	0.25621316935690497
PM7_Chemical_Potential_ev	-7.716
PM7_Electronigativity_ev	7.716
PM7_Back_Donation_Energy_ev	-0.97575
PM7_Electrophilicity_ev	7.627037663335895
OPENEYE_Name	(3~{R},4~{R},4~{a}~{S},7~{a}~{R},12~{b}~{S})-3-allyl-4~{a},9-dihydroxy-1,2,3,4,5,6,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
SMILES	c1cc(c2c3c1CC4C5(C3(CC[NH+]4CC=C)C(O2)C(=O)CC5)O)O
Canonical_SMILES	C=CC[N@H+]1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2C(=O)CC4)c(cc1)O)O
InChI	1/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/p+1/fC19H22NO4/h20H/q+1
InChI_3D	1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/p+1/t14-,17+,18+,19-/m1/s1
AuxInfo	1/1/N:8,9,1,2,11,12,13,19,14,10,3,6,7,16,4,5,15,17,18,20,23,21,24,22/F:m/rA:46cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;;d8;s3;s7;s11;;s13;s7;s10;s4s13s15;s12s16s17;s9;s14s16s19;d7;s5s15;s6;s18;s1;s2;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s19;s23;s24;s20;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.9106,-4.5359,0;5.3347,-1.6531,0;4.3519,-1.4684,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.826,-4.5359,0;-.0518,-4.0277,0;1.686,-4.0481,0;-.9106,-3.5298,0;1.6954,-3.042,0;-.0423,-3.0217,0;.8239,-3.5335,0;3.7006,-2.2272,0;2.5608,-3.5551,0;-1.7759,-5.0372,0;-1.7134,-2.5237,0;-1.7409,.0255,0;.834,-2.5336,0;1.3024,-.2807,0;.0093,.4999,0;5.5005,-2.1248,0;5.6604,-1.2737,0;4.1862,-.9967,0;1.8845,-1.5689,0;2.1996,-2.1295,0;.2787,-5.4171,0;-.3633,-5.4171,0;1.3184,-4.4489,0;.9964,-5.006,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;-1.3825,-3.695,0;1.2653,-2.7871,0;4.08,-2.5529,0;3.3212,-1.9015,0;-2.1784,-.2165,0;.4035,-2.2792,0;2.878,-3.9416,0;
Duplicates	DB01183_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01183_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01183_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01183_p7.sdf