CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11691_p0 (9394)

Formula C₃₂H₃₄N₄O₆

MW 570.64

InChIKey AXQACEQYCPKDMV-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 42

Number_Rings 8

Number_Bonds 83

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.79

logP 3.8086

PSA 141.18

MR 156.079

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.14599

PM7_Total_Energy_ev -6902.80551

PM7_Electronic_Energy_ev -72866.74956

PM7_Dipole_Debye 4.09466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.767

PM7_LUMO_Energy_ev -0.631

PM7_COSMO_Area_square_ang 532.59

PM7_COSMO_Volue_cubic_ang 662.74

PM7_Electron_Affinity_ev 0.631

PM7_Ionization_Energy_ev 8.767

PM7_Energy_Gap_ev 8.136

PM7_Global_Hardness_ev 4.068

PM7_Global_Softness_ev 0.24582104228121926

PM7_Chemical_Potential_ev -4.699

PM7_Electronigativity_ev 4.699

PM7_Back_Donation_Energy_ev -1.017

PM7_Electrophilicity_ev 2.7139381760078662

OPENEYE_Name (3~{R},4~{R},4~{a}~{S},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-4~{a},7,9-trihydroxy-~{N}-[1-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4,5,7~{a},13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide

SMILES c1ccc(cc1)c2nc(on2)C(C)(C)NC(=O)C3=C(C4C56c7c(ccc(c7O4)O)CC(C5(C3)O)N(CC6)CC8CC8)O

Canonical_SMILES O=C(C1=C(O)[C@H]2[C@]34[C@](C1)(O)[C@@H](Cc1c4c(O2)c(O)cc1)N(CC3)CC1CC1)NC(c1onc(n1)c1ccccc1)(C)C

InChI 1/C32H34N4O6/c1-30(2,29-33-27(35-42-29)18-6-4-3-5-7-18)34-28(39)20-15-32(40)22-14-19-10-11-21(37)25-23(19)31(32,26(41-25)24(20)38)12-13-36(22)16-17-8-9-17/h3-7,10-11,17,22,26,37-38,40H,8-9,12-16H2,1-2H3,(H,34,39)/f/h34H

InChI_3D 1S/C32H34N4O6/c1-30(2,29-33-27(35-42-29)18-6-4-3-5-7-18)34-28(39)20-15-32(40)22-14-19-10-11-21(37)25-23(19)31(32,26(41-25)24(20)38)12-13-36(22)16-17-8-9-17/h3-7,10-11,17,22,26,37-38,40H,8-9,12-16H2,1-2H3,(H,34,39)/t22-,26+,31+,32-/m1/s1

AuxInfo 1/1/N:29,30,1,2,3,4,5,20,21,6,7,22,23,18,19,31,25,8,9,15,12,26,10,16,11,24,13,17,14,32,27,28,33,36,34,35,40,41,37,42,39,38/E:(1,2)(4,5)(6,7)(8,9)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s10;s7d11;s8;;;d15;s15;s9;s15;;s20;;s22;s16;s20s21;s18;s10s22s24;s19s26s27;;;s25;s14s29s30;s13d14;d13;s23s26s31;s17s32;d17;s14s34;s11s24;s12;s16;s28;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s36;s40;s41;s42;/rC:-1.4513,-12.5043,0;-1.8593,-11.5912,0;-.4573,-12.6133,0;-1.2671,-10.779,0;.1349,-11.8011,0;.8648,-.5226,0;;-.267,-10.8798,0;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;.3221,-10.0717,0;.8237,-8.5338,0;-.0423,-5.0338,0;-.9106,-4.5359,0;-.0423,-6.0338,0;1.7083,-2.0368,0;.826,-4.5359,0;5.4745,-4.5737,0;6.2478,-3.9397,0;-.0518,-4.0277,0;1.686,-4.0481,0;-.9106,-3.5298,0;5.3106,-3.5853,0;1.6954,-3.042,0;-.0423,-3.0217,0;.8239,-3.5335,0;-.1763,-7.5338,0;1.8237,-7.5338,0;3.5607,-3.5661,0;.8237,-7.5338,0;.013,-9.1191,0;1.3236,-10.0745,0;2.5608,-3.5551,0;.8237,-6.5338,0;-.9083,-6.5338,0;1.6348,-9.1194,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.7759,-5.0372,0;.834,-2.5336,0;-1.7459,-12.9083,0;-2.3565,-11.5389,0;-.2553,-13.0707,0;-1.4711,-10.3225,0;.6319,-11.8556,0;1.3024,-.2807,0;.0093,.4999,0;1.8845,-1.5689,0;2.1996,-2.1295,0;1.3184,-4.4489,0;.9964,-5.006,0;5.7197,-5.0095,0;5.0028,-4.7397,0;6.503,-3.5097,0;6.627,-4.2656,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;-1.3825,-3.695,0;5.4032,-3.094,0;2.1314,-2.7973,0;-.1763,-7.0338,0;-.1763,-8.0338,0;-.6763,-7.5338,0;1.8237,-7.0338,0;1.8237,-8.0338,0;2.3237,-7.5338,0;3.5552,-4.0661,0;3.5662,-3.0661,0;1.2567,-6.2838,0;-2.1784,-.2165,0;-1.7751,-5.5372,0;.4035,-2.2792,0;

Duplicates DB11691_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11691_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11691_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11691_p0.sdf

Formula	C₃₂H₃₄N₄O₆
MW	570.64
InChIKey	AXQACEQYCPKDMV-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	42
Number_Rings	8
Number_Bonds	83
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.79
logP	3.8086
PSA	141.18
MR	156.079
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.14599
PM7_Total_Energy_ev	-6902.80551
PM7_Electronic_Energy_ev	-72866.74956
PM7_Dipole_Debye	4.09466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.767
PM7_LUMO_Energy_ev	-0.631
PM7_COSMO_Area_square_ang	532.59
PM7_COSMO_Volue_cubic_ang	662.74
PM7_Electron_Affinity_ev	0.631
PM7_Ionization_Energy_ev	8.767
PM7_Energy_Gap_ev	8.136
PM7_Global_Hardness_ev	4.068
PM7_Global_Softness_ev	0.24582104228121926
PM7_Chemical_Potential_ev	-4.699
PM7_Electronigativity_ev	4.699
PM7_Back_Donation_Energy_ev	-1.017
PM7_Electrophilicity_ev	2.7139381760078662
OPENEYE_Name	(3~{R},4~{R},4~{a}~{S},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-4~{a},7,9-trihydroxy-~{N}-[1-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4,5,7~{a},13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
SMILES	c1ccc(cc1)c2nc(on2)C(C)(C)NC(=O)C3=C(C4C56c7c(ccc(c7O4)O)CC(C5(C3)O)N(CC6)CC8CC8)O
Canonical_SMILES	O=C(C1=C(O)[C@H]2[C@]34[C@](C1)(O)[C@@H](Cc1c4c(O2)c(O)cc1)N(CC3)CC1CC1)NC(c1onc(n1)c1ccccc1)(C)C
InChI	1/C32H34N4O6/c1-30(2,29-33-27(35-42-29)18-6-4-3-5-7-18)34-28(39)20-15-32(40)22-14-19-10-11-21(37)25-23(19)31(32,26(41-25)24(20)38)12-13-36(22)16-17-8-9-17/h3-7,10-11,17,22,26,37-38,40H,8-9,12-16H2,1-2H3,(H,34,39)/f/h34H
InChI_3D	1S/C32H34N4O6/c1-30(2,29-33-27(35-42-29)18-6-4-3-5-7-18)34-28(39)20-15-32(40)22-14-19-10-11-21(37)25-23(19)31(32,26(41-25)24(20)38)12-13-36(22)16-17-8-9-17/h3-7,10-11,17,22,26,37-38,40H,8-9,12-16H2,1-2H3,(H,34,39)/t22-,26+,31+,32-/m1/s1
AuxInfo	1/1/N:29,30,1,2,3,4,5,20,21,6,7,22,23,18,19,31,25,8,9,15,12,26,10,16,11,24,13,17,14,32,27,28,33,36,34,35,40,41,37,42,39,38/E:(1,2)(4,5)(6,7)(8,9)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s10;s7d11;s8;;;d15;s15;s9;s15;;s20;;s22;s16;s20s21;s18;s10s22s24;s19s26s27;;;s25;s14s29s30;s13d14;d13;s23s26s31;s17s32;d17;s14s34;s11s24;s12;s16;s28;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s36;s40;s41;s42;/rC:-1.4513,-12.5043,0;-1.8593,-11.5912,0;-.4573,-12.6133,0;-1.2671,-10.779,0;.1349,-11.8011,0;.8648,-.5226,0;;-.267,-10.8798,0;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;.3221,-10.0717,0;.8237,-8.5338,0;-.0423,-5.0338,0;-.9106,-4.5359,0;-.0423,-6.0338,0;1.7083,-2.0368,0;.826,-4.5359,0;5.4745,-4.5737,0;6.2478,-3.9397,0;-.0518,-4.0277,0;1.686,-4.0481,0;-.9106,-3.5298,0;5.3106,-3.5853,0;1.6954,-3.042,0;-.0423,-3.0217,0;.8239,-3.5335,0;-.1763,-7.5338,0;1.8237,-7.5338,0;3.5607,-3.5661,0;.8237,-7.5338,0;.013,-9.1191,0;1.3236,-10.0745,0;2.5608,-3.5551,0;.8237,-6.5338,0;-.9083,-6.5338,0;1.6348,-9.1194,0;-1.7134,-2.5237,0;-1.7409,.0255,0;-1.7759,-5.0372,0;.834,-2.5336,0;-1.7459,-12.9083,0;-2.3565,-11.5389,0;-.2553,-13.0707,0;-1.4711,-10.3225,0;.6319,-11.8556,0;1.3024,-.2807,0;.0093,.4999,0;1.8845,-1.5689,0;2.1996,-2.1295,0;1.3184,-4.4489,0;.9964,-5.006,0;5.7197,-5.0095,0;5.0028,-4.7397,0;6.503,-3.5097,0;6.627,-4.2656,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;-1.3825,-3.695,0;5.4032,-3.094,0;2.1314,-2.7973,0;-.1763,-7.0338,0;-.1763,-8.0338,0;-.6763,-7.5338,0;1.8237,-7.0338,0;1.8237,-8.0338,0;2.3237,-7.5338,0;3.5552,-4.0661,0;3.5662,-3.0661,0;1.2567,-6.2838,0;-2.1784,-.2165,0;-1.7751,-5.5372,0;.4035,-2.2792,0;
Duplicates	DB11691_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11691_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11691_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11691_p0.sdf