CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188128_p7 (2530077)

Formula C₂₉H₃₃N₂O₄

MW 473.59

InChIKey OWFYEKYVNYUULA-HNPABRAVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 7

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 4.35

PSA 56.35

MR 138.243

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.04357

PM7_Total_Energy_ev -5551.75933

PM7_Electronic_Energy_ev -54635.07209

PM7_Dipole_Debye 15.11209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.801

PM7_LUMO_Energy_ev -3.345

PM7_COSMO_Area_square_ang 473.05

PM7_COSMO_Volue_cubic_ang 576.21

PM7_Electron_Affinity_ev 3.345

PM7_Ionization_Energy_ev 10.801

PM7_Energy_Gap_ev 7.456

PM7_Global_Hardness_ev 3.728

PM7_Global_Softness_ev 0.26824034334763946

PM7_Chemical_Potential_ev -7.073

PM7_Electronigativity_ev 7.073

PM7_Back_Donation_Energy_ev -0.932

PM7_Electrophilicity_ev 6.709673953862661

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

SMILES c1cc(c2c3c1CC4C5=CCC(C(C35CC[NH+]4CC6CC6)O2)N(C(=O)C=Cc7ccoc7)C)OC

Canonical_SMILES COc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([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/p+1/fC29H33N2O4/h31H/q+1

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/p+1/b10-5+/t22-,23-,28+,29+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;4.1298,-7.0214,0;5.1126,-7.206,0;-.0518,-4.0277,0;1.686,-4.0481,0;1.6954,-3.042,0;4.7815,-6.2604,0;-.9106,-4.5359,0;-.9106,-3.5298,0;-.0423,-3.0217,0;-2.4904,-6.3571,0;-2.616,-.4585,0;3.6711,-4.9078,0;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;3.9537,-7.4893,0;3.6994,-6.7669,0;5.606,-7.125,0;5.1068,-7.706,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;1.2653,-2.7871,0;5.2173,-6.0154,0;-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;3.2847,-5.225,0;4.0576,-4.5905,0;2.8865,-3.1757,0;

Duplicates CHEMBL5188128_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188128_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188128_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188128_p7.sdf

Formula	C₂₉H₃₃N₂O₄
MW	473.59
InChIKey	OWFYEKYVNYUULA-HNPABRAVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	7
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	4.35
PSA	56.35
MR	138.243
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.04357
PM7_Total_Energy_ev	-5551.75933
PM7_Electronic_Energy_ev	-54635.07209
PM7_Dipole_Debye	15.11209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.801
PM7_LUMO_Energy_ev	-3.345
PM7_COSMO_Area_square_ang	473.05
PM7_COSMO_Volue_cubic_ang	576.21
PM7_Electron_Affinity_ev	3.345
PM7_Ionization_Energy_ev	10.801
PM7_Energy_Gap_ev	7.456
PM7_Global_Hardness_ev	3.728
PM7_Global_Softness_ev	0.26824034334763946
PM7_Chemical_Potential_ev	-7.073
PM7_Electronigativity_ev	7.073
PM7_Back_Donation_Energy_ev	-0.932
PM7_Electrophilicity_ev	6.709673953862661
OPENEYE_Name	(~{E})-~{N}-[(3~{R},4~{R},7~{R},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-9-methoxy-1,2,3,4,6,7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-3-(3-furyl)-~{N}-methyl-prop-2-enamide
SMILES	c1cc(c2c3c1CC4C5=CCC(C(C35CC[NH+]4CC6CC6)O2)N(C(=O)C=Cc7ccoc7)C)OC
Canonical_SMILES	COc1ccc2c3c1O[C@@H]1[C@@]43CC[N@@H+]([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/p+1/fC29H33N2O4/h31H/q+1
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/p+1/b10-5+/t22-,23-,28+,29+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;4.1298,-7.0214,0;5.1126,-7.206,0;-.0518,-4.0277,0;1.686,-4.0481,0;1.6954,-3.042,0;4.7815,-6.2604,0;-.9106,-4.5359,0;-.9106,-3.5298,0;-.0423,-3.0217,0;-2.4904,-6.3571,0;-2.616,-.4585,0;3.6711,-4.9078,0;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;3.9537,-7.4893,0;3.6994,-6.7669,0;5.606,-7.125,0;5.1068,-7.706,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;1.2653,-2.7871,0;5.2173,-6.0154,0;-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;3.2847,-5.225,0;4.0576,-4.5905,0;2.8865,-3.1757,0;
Duplicates	CHEMBL5188128_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188128_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188128_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188128_p7.sdf