CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188128_p0 (2530076)

Formula C₂₉H₃₂N₂O₄

MW 472.58

InChIKey OWFYEKYVNYUULA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 7

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 4.1358

PSA 55.15

MR 137.28

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.97492

PM7_Total_Energy_ev -5544.08107

PM7_Electronic_Energy_ev -54141.60938

PM7_Dipole_Debye 4.78482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.359

PM7_LUMO_Energy_ev -0.322

PM7_COSMO_Area_square_ang 471.89

PM7_COSMO_Volue_cubic_ang 574.25

PM7_Electron_Affinity_ev 0.322

PM7_Ionization_Energy_ev 8.359

PM7_Energy_Gap_ev 8.037

PM7_Global_Hardness_ev 4.0185

PM7_Global_Softness_ev 0.24884907303720294

PM7_Chemical_Potential_ev -4.3405

PM7_Electronigativity_ev 4.3405

PM7_Back_Donation_Energy_ev -1.004625

PM7_Electrophilicity_ev 2.344150833644395

OPENEYE_Name (~{E})-~{N}-[(3~{R},4~{R},7~{R},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-9-methoxy-2,4,6,7,7~{a},13-hexahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-furyl)-~{N}-methyl-prop-2-enamide

SMILES c1cc(c2c3c1CC4C5=CCC(C(C35CCN4CC6CC6)O2)N(C(=O)C=Cc7ccoc7)C)OC

Canonical_SMILES COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)C4=CC[C@H]1N(C(=O)/C=C/c1ccoc1)C)CC1CC1

InChI 1/C29H32N2O4/c1-30(25(32)10-5-19-11-14-34-17-19)22-8-7-21-23-15-20-6-9-24(33-2)27-26(20)29(21,28(22)35-27)12-13-31(23)16-18-3-4-18/h5-7,9-11,14,17-18,22-23,28H,3-4,8,12-13,15-16H2,1-2H3

InChI_3D 1S/C29H32N2O4/c1-30(25(32)10-5-19-11-14-34-17-19)22-8-7-21-23-15-20-6-9-24(33-2)27-26(20)29(21,28(22)35-27)12-13-31(23)16-18-3-4-18/h5-7,9-11,14,17-18,22-23,28H,3-4,8,12-13,15-16H2,1-2H3/b10-5+/t22-,23-,28+,29+/m1/s1

AuxInfo 1/0/N:27,28,18,19,13,1,11,17,2,14,3,20,21,4,16,29,5,23,6,7,12,24,22,10,15,8,9,25,26,31,30,32,35,33,34/E:(3,4)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s3d5;s1;d7;s8;s2d9;;d11;s6;w13;s14;s7;s11;;s18;;s20;s12s16;s18s19;s17;s24;s8s12s20s25;;;s23;s21s22s29;s15s24s27;d15;s4s5;s9s25;s10s28;s1;s2;s3;s4;s5;s11;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;/rC:.8648,-.5226,0;;-.335,-10.4203,0;-.9502,-11.2086,0;-1.8602,-9.8686,0;-.8976,-9.5918,0;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;.826,-4.5359,0;.8239,-3.5335,0;-.5575,-8.6515,0;-1.2018,-7.8867,0;-.8616,-6.9463,0;1.7083,-2.0368,0;-.0423,-5.0338,0;5.4745,-4.5737,0;6.2478,-3.9397,0;-.0518,-4.0277,0;1.686,-4.0481,0;1.6954,-3.042,0;5.3106,-3.5853,0;-.9106,-4.5359,0;-.9106,-3.5298,0;-.0423,-3.0217,0;-2.4904,-6.3571,0;-2.616,-.4585,0;3.5607,-3.5661,0;2.5608,-3.5551,0;-1.5059,-6.1815,0;.1229,-6.7707,0;-1.8925,-10.8727,0;-1.7134,-2.5237,0;-1.7409,.0255,0;1.3024,-.2807,0;.0093,.4999,0;.1647,-10.4368,0;-.8106,-11.6887,0;-2.2548,-9.5615,0;1.2589,-4.7861,0;-.0652,-8.5637,0;-1.694,-7.9745,0;1.8845,-1.5689,0;2.1996,-2.1295,0;.2787,-5.4171,0;-.3633,-5.4171,0;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;1.2653,-2.7871,0;5.4032,-3.094,0;-1.4031,-4.4496,0;-1.3825,-3.695,0;-2.5782,-5.8649,0;-2.4026,-6.8494,0;-2.9826,-6.4449,0;-2.374,-.896,0;-2.858,-.021,0;-3.0535,-.7005,0;3.5552,-4.0661,0;3.5662,-3.0661,0;

Duplicates CHEMBL5188128_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188128_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188128_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188128_p0.sdf

Formula	C₂₉H₃₂N₂O₄
MW	472.58
InChIKey	OWFYEKYVNYUULA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	7
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	4.1358
PSA	55.15
MR	137.28
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.97492
PM7_Total_Energy_ev	-5544.08107
PM7_Electronic_Energy_ev	-54141.60938
PM7_Dipole_Debye	4.78482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.359
PM7_LUMO_Energy_ev	-0.322
PM7_COSMO_Area_square_ang	471.89
PM7_COSMO_Volue_cubic_ang	574.25
PM7_Electron_Affinity_ev	0.322
PM7_Ionization_Energy_ev	8.359
PM7_Energy_Gap_ev	8.037
PM7_Global_Hardness_ev	4.0185
PM7_Global_Softness_ev	0.24884907303720294
PM7_Chemical_Potential_ev	-4.3405
PM7_Electronigativity_ev	4.3405
PM7_Back_Donation_Energy_ev	-1.004625
PM7_Electrophilicity_ev	2.344150833644395
OPENEYE_Name	(~{E})-~{N}-[(3~{R},4~{R},7~{R},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-9-methoxy-2,4,6,7,7~{a},13-hexahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-furyl)-~{N}-methyl-prop-2-enamide
SMILES	c1cc(c2c3c1CC4C5=CCC(C(C35CCN4CC6CC6)O2)N(C(=O)C=Cc7ccoc7)C)OC
Canonical_SMILES	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)C4=CC[C@H]1N(C(=O)/C=C/c1ccoc1)C)CC1CC1
InChI	1/C29H32N2O4/c1-30(25(32)10-5-19-11-14-34-17-19)22-8-7-21-23-15-20-6-9-24(33-2)27-26(20)29(21,28(22)35-27)12-13-31(23)16-18-3-4-18/h5-7,9-11,14,17-18,22-23,28H,3-4,8,12-13,15-16H2,1-2H3
InChI_3D	1S/C29H32N2O4/c1-30(25(32)10-5-19-11-14-34-17-19)22-8-7-21-23-15-20-6-9-24(33-2)27-26(20)29(21,28(22)35-27)12-13-31(23)16-18-3-4-18/h5-7,9-11,14,17-18,22-23,28H,3-4,8,12-13,15-16H2,1-2H3/b10-5+/t22-,23-,28+,29+/m1/s1
AuxInfo	1/0/N:27,28,18,19,13,1,11,17,2,14,3,20,21,4,16,29,5,23,6,7,12,24,22,10,15,8,9,25,26,31,30,32,35,33,34/E:(3,4)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s3d5;s1;d7;s8;s2d9;;d11;s6;w13;s14;s7;s11;;s18;;s20;s12s16;s18s19;s17;s24;s8s12s20s25;;;s23;s21s22s29;s15s24s27;d15;s4s5;s9s25;s10s28;s1;s2;s3;s4;s5;s11;s13;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s27;s27;s27;s28;s28;s28;s29;s29;/rC:.8648,-.5226,0;;-.335,-10.4203,0;-.9502,-11.2086,0;-1.8602,-9.8686,0;-.8976,-9.5918,0;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;.826,-4.5359,0;.8239,-3.5335,0;-.5575,-8.6515,0;-1.2018,-7.8867,0;-.8616,-6.9463,0;1.7083,-2.0368,0;-.0423,-5.0338,0;5.4745,-4.5737,0;6.2478,-3.9397,0;-.0518,-4.0277,0;1.686,-4.0481,0;1.6954,-3.042,0;5.3106,-3.5853,0;-.9106,-4.5359,0;-.9106,-3.5298,0;-.0423,-3.0217,0;-2.4904,-6.3571,0;-2.616,-.4585,0;3.5607,-3.5661,0;2.5608,-3.5551,0;-1.5059,-6.1815,0;.1229,-6.7707,0;-1.8925,-10.8727,0;-1.7134,-2.5237,0;-1.7409,.0255,0;1.3024,-.2807,0;.0093,.4999,0;.1647,-10.4368,0;-.8106,-11.6887,0;-2.2548,-9.5615,0;1.2589,-4.7861,0;-.0652,-8.5637,0;-1.694,-7.9745,0;1.8845,-1.5689,0;2.1996,-2.1295,0;.2787,-5.4171,0;-.3633,-5.4171,0;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;1.2653,-2.7871,0;5.4032,-3.094,0;-1.4031,-4.4496,0;-1.3825,-3.695,0;-2.5782,-5.8649,0;-2.4026,-6.8494,0;-2.9826,-6.4449,0;-2.374,-.896,0;-2.858,-.021,0;-3.0535,-.7005,0;3.5552,-4.0661,0;3.5662,-3.0661,0;
Duplicates	CHEMBL5188128_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188128_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188128_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188128_p0.sdf