CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11490_p7 (9228)

Formula C₁₉H₂₂NO₃

MW 312.39

InChIKey UIQMVEYFGZJHCZ-PMANEVDDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 1.9064

PSA 54.13

MR 92.3735

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.74888

PM7_Total_Energy_ev -3694.62451

PM7_Electronic_Energy_ev -31014.62529

PM7_Dipole_Debye 12.41499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.606

PM7_LUMO_Energy_ev -3.863

PM7_COSMO_Area_square_ang 303.78

PM7_COSMO_Volue_cubic_ang 372.43

PM7_Electron_Affinity_ev 3.863

PM7_Ionization_Energy_ev 11.606

PM7_Energy_Gap_ev 7.743

PM7_Global_Hardness_ev 3.8715

PM7_Global_Softness_ev 0.2582978173834431

PM7_Chemical_Potential_ev -7.7345

PM7_Electronigativity_ev 7.7345

PM7_Back_Donation_Energy_ev -0.967875

PM7_Electrophilicity_ev 7.726009331008653

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

SMILES c1cc(c2c3c1CC4C5C3(CC[NH+]4CC=C)C(O2)C(C=C5)O)O

Canonical_SMILES C=CC[N@H+]1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)c(cc1)O

InChI 1/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/p+1/fC19H22NO3/h20H/q+1

InChI_3D 1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/p+1/t12-,13+,15-,18-,19-/m0/s1

AuxInfo 1/1/N:9,10,1,7,2,8,12,19,13,11,3,14,16,6,15,4,5,17,18,20,22,23,21/F:m/rA:45cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;;d9;s3;;s12;s7;s8;s11s14;s15;s4s12s14s17;s10;s13s16s19;s5s17;s6;s15;s1;s2;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s22;s23;s20;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;.826,-4.5359,0;-.0423,-5.0338,0;3.9535,-6.6166,0;4.3056,-5.6807,0;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;.8239,-3.5335,0;-.9106,-4.5359,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.0423,-3.0217,0;3.6711,-4.9077,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.2508,-5.4763,0;1.3024,-.2807,0;.0093,.4999,0;1.2589,-4.7861,0;-.0423,-5.5338,0;3.4601,-6.6981,0;4.2707,-7.0031,0;4.7989,-5.5992,0;1.8845,-1.5689,0;2.1996,-2.1295,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;.8289,-3.0335,0;-1.4031,-4.4496,0;1.2653,-2.7871,0;-1.3825,-3.695,0;3.2847,-5.225,0;4.0576,-4.5905,0;-2.1784,-.2165,0;-1.743,-5.5641,0;2.8865,-3.1757,0;

Duplicates DB11490_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11490_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11490_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11490_p7.sdf

Formula	C₁₉H₂₂NO₃
MW	312.39
InChIKey	UIQMVEYFGZJHCZ-PMANEVDDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	1.9064
PSA	54.13
MR	92.3735
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.74888
PM7_Total_Energy_ev	-3694.62451
PM7_Electronic_Energy_ev	-31014.62529
PM7_Dipole_Debye	12.41499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.606
PM7_LUMO_Energy_ev	-3.863
PM7_COSMO_Area_square_ang	303.78
PM7_COSMO_Volue_cubic_ang	372.43
PM7_Electron_Affinity_ev	3.863
PM7_Ionization_Energy_ev	11.606
PM7_Energy_Gap_ev	7.743
PM7_Global_Hardness_ev	3.8715
PM7_Global_Softness_ev	0.2582978173834431
PM7_Chemical_Potential_ev	-7.7345
PM7_Electronigativity_ev	7.7345
PM7_Back_Donation_Energy_ev	-0.967875
PM7_Electrophilicity_ev	7.726009331008653
OPENEYE_Name	(3~{R},4~{R},4~{a}~{R},7~{S},7~{a}~{R},12~{b}~{S})-3-allyl-1,2,3,4,4~{a},7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol
SMILES	c1cc(c2c3c1CC4C5C3(CC[NH+]4CC=C)C(O2)C(C=C5)O)O
Canonical_SMILES	C=CC[N@H+]1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)c(cc1)O
InChI	1/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/p+1/fC19H22NO3/h20H/q+1
InChI_3D	1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/p+1/t12-,13+,15-,18-,19-/m0/s1
AuxInfo	1/1/N:9,10,1,7,2,8,12,19,13,11,3,14,16,6,15,4,5,17,18,20,22,23,21/F:m/rA:45cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;d7;;d9;s3;;s12;s7;s8;s11s14;s15;s4s12s14s17;s10;s13s16s19;s5s17;s6;s15;s1;s2;s7;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s22;s23;s20;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;.826,-4.5359,0;-.0423,-5.0338,0;3.9535,-6.6166,0;4.3056,-5.6807,0;1.7083,-2.0368,0;-.0518,-4.0277,0;1.686,-4.0481,0;.8239,-3.5335,0;-.9106,-4.5359,0;1.6954,-3.042,0;-.9106,-3.5298,0;-.0423,-3.0217,0;3.6711,-4.9077,0;2.5608,-3.5551,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.2508,-5.4763,0;1.3024,-.2807,0;.0093,.4999,0;1.2589,-4.7861,0;-.0423,-5.5338,0;3.4601,-6.6981,0;4.2707,-7.0031,0;4.7989,-5.5992,0;1.8845,-1.5689,0;2.1996,-2.1295,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;.8289,-3.0335,0;-1.4031,-4.4496,0;1.2653,-2.7871,0;-1.3825,-3.695,0;3.2847,-5.225,0;4.0576,-4.5905,0;-2.1784,-.2165,0;-1.743,-5.5641,0;2.8865,-3.1757,0;
Duplicates	DB11490_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11490_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11490_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11490_p7.sdf