CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102909_s0_p7 (3021)

Formula C₂₇H₃₅N₂O₆

MW 483.58

InChIKey VHBVBBDPSPCGOX-WVQCZJRRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 3.5883

PSA 70.9

MR 140.061

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.00266

PM7_Total_Energy_ev -5925.17961

PM7_Electronic_Energy_ev -51664.4755

PM7_Dipole_Debye 2.22981

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.493

PM7_LUMO_Energy_ev -3.694

PM7_COSMO_Area_square_ang 508.95

PM7_COSMO_Volue_cubic_ang 581.66

PM7_Electron_Affinity_ev 3.694

PM7_Ionization_Energy_ev 10.493

PM7_Energy_Gap_ev 6.799

PM7_Global_Hardness_ev 3.3995

PM7_Global_Softness_ev 0.29416090601559053

PM7_Chemical_Potential_ev -7.0935

PM7_Electronigativity_ev 7.0935

PM7_Back_Donation_Energy_ev -0.849875

PM7_Electrophilicity_ev 7.400756324459479

OPENEYE_Name 3-[(1~{S},3~{S})-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-1-ium-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)propan-1-one

SMILES c1cc(cc2c1OCO2)OCC3CCC[NH+](C3)CCC(=O)N4Cc5cc(c(cc5CC4)OC)OC

Canonical_SMILES COc1cc2CCN(Cc2cc1OC)C(=O)CC[N@@H+]1CCC[C@@H](C1)COc1ccc2c(c1)OCO2

InChI 1/C27H34N2O6/c1-31-24-12-20-7-11-29(16-21(20)13-25(24)32-2)27(30)8-10-28-9-3-4-19(15-28)17-33-22-5-6-23-26(14-22)35-18-34-23/h5-6,12-14,19H,3-4,7-11,15-18H2,1-2H3/p+1/fC27H35N2O6/h28H/q+1

InChI_3D 1S/C27H34N2O6/c1-31-24-12-20-7-11-29(16-21(20)13-25(24)32-2)27(30)8-10-28-9-3-4-19(15-28)17-33-22-5-6-23-26(14-22)35-18-34-23/h5-6,12-14,19H,3-4,7-11,15-18H2,1-2H3/p+1/t19-/m0/s1

AuxInfo 1/1/N:23,24,16,17,2,1,14,25,19,27,18,3,4,5,20,15,26,21,22,6,7,10,8,11,12,9,13,29,28,30,33,34,35,31,32/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s5d8;s2d5;s3;s4d11;;s6;s7;;s16;s14;s16;;;s17s20;;;s13;s22;s25;s13s15s18;s19s20s27;d13;s8s21;s9s21;s11s23;s12s24;s10s26;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s29;/rC:13.915,-.6938,0;13.046,-.1876,0;.8707,-.4993,0;.8707,1.5185,0;12.1633,-1.6827,0;1.7371,0,0;1.7414,1.0089,0;13.8994,-1.6994,0;13.0224,-2.1945,0;12.1701,-.6821,0;;0,1.0089,0;4.3535,1.4968,0;2.6039,-.5053,0;2.6125,1.5125,0;7.2807,-2.1117,0;8.2648,-2.2897,0;3.4805,-.0073,0;6.9439,-1.1646,0;8.5785,-.5831,0;14.2228,-3.2965,0;8.9154,-1.5302,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2168,.9922,0;10.4381,-.6677,0;6.0802,.4875,0;3.4848,1.0014,0;7.591,-.3955,0;4.3588,2.4968,0;14.6411,-2.3805,0;13.2222,-3.1816,0;-.8653,-.5013,0;-.8675,1.5063,0;11.3083,-.1749,0;14.3504,-.448,0;13.0494,.3124,0;.8712,-.9993,0;.8707,2.0185,0;11.7277,-1.9283,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;7.2781,-2.6117,0;6.7878,-2.1954,0;8.6957,-2.5432,0;8.0908,-2.7584,0;3.9733,.077,0;3.6487,-.4782,0;6.5095,-1.4123,0;6.6238,-.7805,0;8.5841,-.0832,0;9.0717,-.5009,0;14.6968,-3.4556,0;14.1141,-3.7846,0;9.2332,-1.9162,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;5.4691,1.4238,0;4.9645,.5605,0;10.1917,-.2327,0;10.6845,-1.1028,0;6.3325,.9192,0;5.8279,.0559,0;7.7664,.0727,0;

Duplicates CHEMBL102909_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102909_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102909_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102909_s0_p7.sdf

Formula	C₂₇H₃₅N₂O₆
MW	483.58
InChIKey	VHBVBBDPSPCGOX-WVQCZJRRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	3.5883
PSA	70.9
MR	140.061
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.00266
PM7_Total_Energy_ev	-5925.17961
PM7_Electronic_Energy_ev	-51664.4755
PM7_Dipole_Debye	2.22981
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.493
PM7_LUMO_Energy_ev	-3.694
PM7_COSMO_Area_square_ang	508.95
PM7_COSMO_Volue_cubic_ang	581.66
PM7_Electron_Affinity_ev	3.694
PM7_Ionization_Energy_ev	10.493
PM7_Energy_Gap_ev	6.799
PM7_Global_Hardness_ev	3.3995
PM7_Global_Softness_ev	0.29416090601559053
PM7_Chemical_Potential_ev	-7.0935
PM7_Electronigativity_ev	7.0935
PM7_Back_Donation_Energy_ev	-0.849875
PM7_Electrophilicity_ev	7.400756324459479
OPENEYE_Name	3-[(1~{S},3~{S})-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-1-ium-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)propan-1-one
SMILES	c1cc(cc2c1OCO2)OCC3CCC[NH+](C3)CCC(=O)N4Cc5cc(c(cc5CC4)OC)OC
Canonical_SMILES	COc1cc2CCN(Cc2cc1OC)C(=O)CC[N@@H+]1CCC[C@@H](C1)COc1ccc2c(c1)OCO2
InChI	1/C27H34N2O6/c1-31-24-12-20-7-11-29(16-21(20)13-25(24)32-2)27(30)8-10-28-9-3-4-19(15-28)17-33-22-5-6-23-26(14-22)35-18-34-23/h5-6,12-14,19H,3-4,7-11,15-18H2,1-2H3/p+1/fC27H35N2O6/h28H/q+1
InChI_3D	1S/C27H34N2O6/c1-31-24-12-20-7-11-29(16-21(20)13-25(24)32-2)27(30)8-10-28-9-3-4-19(15-28)17-33-22-5-6-23-26(14-22)35-18-34-23/h5-6,12-14,19H,3-4,7-11,15-18H2,1-2H3/p+1/t19-/m0/s1
AuxInfo	1/1/N:23,24,16,17,2,1,14,25,19,27,18,3,4,5,20,15,26,21,22,6,7,10,8,11,12,9,13,29,28,30,33,34,35,31,32/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s5d8;s2d5;s3;s4d11;;s6;s7;;s16;s14;s16;;;s17s20;;;s13;s22;s25;s13s15s18;s19s20s27;d13;s8s21;s9s21;s11s23;s12s24;s10s26;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s29;/rC:13.915,-.6938,0;13.046,-.1876,0;.8707,-.4993,0;.8707,1.5185,0;12.1633,-1.6827,0;1.7371,0,0;1.7414,1.0089,0;13.8994,-1.6994,0;13.0224,-2.1945,0;12.1701,-.6821,0;;0,1.0089,0;4.3535,1.4968,0;2.6039,-.5053,0;2.6125,1.5125,0;7.2807,-2.1117,0;8.2648,-2.2897,0;3.4805,-.0073,0;6.9439,-1.1646,0;8.5785,-.5831,0;14.2228,-3.2965,0;8.9154,-1.5302,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2168,.9922,0;10.4381,-.6677,0;6.0802,.4875,0;3.4848,1.0014,0;7.591,-.3955,0;4.3588,2.4968,0;14.6411,-2.3805,0;13.2222,-3.1816,0;-.8653,-.5013,0;-.8675,1.5063,0;11.3083,-.1749,0;14.3504,-.448,0;13.0494,.3124,0;.8712,-.9993,0;.8707,2.0185,0;11.7277,-1.9283,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;7.2781,-2.6117,0;6.7878,-2.1954,0;8.6957,-2.5432,0;8.0908,-2.7584,0;3.9733,.077,0;3.6487,-.4782,0;6.5095,-1.4123,0;6.6238,-.7805,0;8.5841,-.0832,0;9.0717,-.5009,0;14.6968,-3.4556,0;14.1141,-3.7846,0;9.2332,-1.9162,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;5.4691,1.4238,0;4.9645,.5605,0;10.1917,-.2327,0;10.6845,-1.1028,0;6.3325,.9192,0;5.8279,.0559,0;7.7664,.0727,0;
Duplicates	CHEMBL102909_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102909_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102909_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102909_s0_p7.sdf