CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188658_p7 (2530647)

Formula C₂₈H₃₁N₂O₄

MW 459.56

InChIKey RJGZNFKCKBWPCU-WAGUFCRUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 7

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 4.047

PSA 67.35

MR 133.774

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.49782

PM7_Total_Energy_ev -5402.18543

PM7_Electronic_Energy_ev -51980.51172

PM7_Dipole_Debye 15.72047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.831

PM7_LUMO_Energy_ev -3.422

PM7_COSMO_Area_square_ang 453.84

PM7_COSMO_Volue_cubic_ang 554.44

PM7_Electron_Affinity_ev 3.422

PM7_Ionization_Energy_ev 10.831

PM7_Energy_Gap_ev 7.409

PM7_Global_Hardness_ev 3.7045

PM7_Global_Softness_ev 0.26994196247806723

PM7_Chemical_Potential_ev -7.1265

PM7_Electronigativity_ev 7.1265

PM7_Back_Donation_Energy_ev -0.926125

PM7_Electrophilicity_ev 6.854771527871508

OPENEYE_Name (~{E})-~{N}-[(3~{R},4~{R},7~{R},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-9-hydroxy-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)O

Canonical_SMILES CN([C@@H]1CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2[N@H+](CC3)CC2CC2)ccc1O)C(=O)/C=C/c1ccoc1

InChI 1/C28H30N2O4/c1-29(24(32)9-4-18-10-13-33-16-18)21-7-6-20-22-14-19-5-8-23(31)26-25(19)28(20,27(21)34-26)11-12-30(22)15-17-2-3-17/h4-6,8-10,13,16-17,21-22,27,31H,2-3,7,11-12,14-15H2,1H3/p+1/fC28H31N2O4/h30H/q+1

InChI_3D 1S/C28H30N2O4/c1-29(24(32)9-4-18-10-13-33-16-18)21-7-6-20-22-14-19-5-8-23(31)26-25(19)28(20,27(21)34-26)11-12-30(22)15-17-2-3-17/h4-6,8-10,13,16-17,21-22,27,31H,2-3,7,11-12,14-15H2,1H3/p+1/b9-4+/t21-,22-,27+,28+/m1/s1

AuxInfo 1/1/N:27,18,19,13,1,11,17,2,14,3,20,21,4,16,28,5,23,6,7,12,24,22,10,15,8,9,25,26,30,29,34,31,32,33/E:(2,3)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s3d5;s1;d7;s8;s2d9;;d11;s6;w13;s14;s7;s11;;s18;;s20;s12s16;s18s19;s17;s24;s8s12s20s25;;s23;s21s22s28;s15s24s27;d15;s4s5;s9s25;s10;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;s34;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;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;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;3.2847,-5.225,0;4.0576,-4.5905,0;-2.1784,-.2165,0;2.8865,-3.1757,0;

Duplicates CHEMBL5188658_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188658_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188658_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188658_p7.sdf

Formula	C₂₈H₃₁N₂O₄
MW	459.56
InChIKey	RJGZNFKCKBWPCU-WAGUFCRUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	7
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	4.047
PSA	67.35
MR	133.774
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.49782
PM7_Total_Energy_ev	-5402.18543
PM7_Electronic_Energy_ev	-51980.51172
PM7_Dipole_Debye	15.72047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.831
PM7_LUMO_Energy_ev	-3.422
PM7_COSMO_Area_square_ang	453.84
PM7_COSMO_Volue_cubic_ang	554.44
PM7_Electron_Affinity_ev	3.422
PM7_Ionization_Energy_ev	10.831
PM7_Energy_Gap_ev	7.409
PM7_Global_Hardness_ev	3.7045
PM7_Global_Softness_ev	0.26994196247806723
PM7_Chemical_Potential_ev	-7.1265
PM7_Electronigativity_ev	7.1265
PM7_Back_Donation_Energy_ev	-0.926125
PM7_Electrophilicity_ev	6.854771527871508
OPENEYE_Name	(~{E})-~{N}-[(3~{R},4~{R},7~{R},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-9-hydroxy-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)O
Canonical_SMILES	CN([C@@H]1CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2[N@H+](CC3)CC2CC2)ccc1O)C(=O)/C=C/c1ccoc1
InChI	1/C28H30N2O4/c1-29(24(32)9-4-18-10-13-33-16-18)21-7-6-20-22-14-19-5-8-23(31)26-25(19)28(20,27(21)34-26)11-12-30(22)15-17-2-3-17/h4-6,8-10,13,16-17,21-22,27,31H,2-3,7,11-12,14-15H2,1H3/p+1/fC28H31N2O4/h30H/q+1
InChI_3D	1S/C28H30N2O4/c1-29(24(32)9-4-18-10-13-33-16-18)21-7-6-20-22-14-19-5-8-23(31)26-25(19)28(20,27(21)34-26)11-12-30(22)15-17-2-3-17/h4-6,8-10,13,16-17,21-22,27,31H,2-3,7,11-12,14-15H2,1H3/p+1/b9-4+/t21-,22-,27+,28+/m1/s1
AuxInfo	1/1/N:27,18,19,13,1,11,17,2,14,3,20,21,4,16,28,5,23,6,7,12,24,22,10,15,8,9,25,26,30,29,34,31,32,33/E:(2,3)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s3d5;s1;d7;s8;s2d9;;d11;s6;w13;s14;s7;s11;;s18;;s20;s12s16;s18s19;s17;s24;s8s12s20s25;;s23;s21s22s28;s15s24s27;d15;s4s5;s9s25;s10;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;s34;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;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;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;3.2847,-5.225,0;4.0576,-4.5905,0;-2.1784,-.2165,0;2.8865,-3.1757,0;
Duplicates	CHEMBL5188658_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188658_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188658_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188658_p7.sdf