CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187476_s0_p7 (101900)

Formula C₂₉H₃₆N₂O₇

MW 524.61

InChIKey AYINLWLMPMZNKE-MJWHRDPMNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 74

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 2.07

logP 4.1676

PSA 117.49

MR 152.878

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.44294

PM7_Total_Energy_ev -6471.62622

PM7_Electronic_Energy_ev -66431.17333

PM7_Dipole_Debye 13.78445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.092

PM7_LUMO_Energy_ev -5.341

PM7_COSMO_Area_square_ang 496.77

PM7_COSMO_Volue_cubic_ang 621.28

PM7_Electron_Affinity_ev 5.341

PM7_Ionization_Energy_ev 13.092

PM7_Energy_Gap_ev 7.751

PM7_Global_Hardness_ev 3.8755

PM7_Global_Softness_ev 0.2580312217778351

PM7_Chemical_Potential_ev -9.2165

PM7_Electronigativity_ev 9.2165

PM7_Back_Donation_Energy_ev -0.968875

PM7_Electrophilicity_ev 10.959085569603921

OPENEYE_Name 4-[(~{S})-hydroxy-[(1~{R},2~{S})-7-hydroxy-6-methoxy-8-[[(2~{S})-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl]oxy]-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]benzene-1,2-diol

SMILES c1cc(c(cc1C(C2c3c(cc(c(c3Oc4cc5c(cc4OC)CC[NH+](C5)C)O)OC)CC[NH+]2C)O)O)O

Canonical_SMILES COc1cc2CC[N@@H+]([C@H](c2c(c1O)Oc1cc2C[N@@H+](C)CCc2cc1OC)[C@H](c1ccc(c(c1)O)O)O)C

InChI 1/C29H34N2O7/c1-30-9-7-16-12-22(36-3)23(14-19(16)15-30)38-29-25-17(13-24(37-4)28(29)35)8-10-31(2)26(25)27(34)18-5-6-20(32)21(33)11-18/h5-6,11-14,26-27,32-35H,7-10,15H2,1-4H3/p+2/fC29H36N2O7/h30-31H/q+2

InChI_3D 1S/C29H34N2O7/c1-30-9-7-16-12-22(36-3)23(14-19(16)15-30)38-29-25-17(13-24(37-4)28(29)35)8-10-31(2)26(25)27(34)18-5-6-20(32)21(33)11-18/h5-6,11-14,26-27,32-35H,7-10,15H2,1-4H3/p+2/t26-,27+/m1/s1

AuxInfo 1/1/N:25,26,27,28,1,2,19,20,22,23,6,3,4,5,21,7,8,11,9,12,16,14,13,15,10,24,29,18,17,30,31,32,33,35,34,37,38,36/F:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4;d5s7;s8;s1d6;s2;s5;s3d13;s4;s6d12;d10;d15s17;s7;s8;s9;s19;s20;s10;;;;;s11s24;s21s22s25;s23s24s26;s12;s16;s18;s29;s13s17;s14s27;s15s28;s1;s2;s3;s4;s5;s6;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s32;s33;s34;s35;s30;s31;/rC:-4.899,1.328,0;-5.6671,.6876,0;.8707,-.4993,0;-1.5271,4.8972,0;.8707,1.5185,0;-3.7841,-.0015,0;1.7371,0,0;-2.392,4.3953,0;1.7414,1.0089,0;-2.3933,3.3864,0;-3.9584,.9885,0;-5.4928,-.3024,0;0,1.0089,0;;-.6549,4.4005,0;-4.5504,-.6519,0;-1.5211,2.8794,0;-.6519,3.3916,0;2.6039,-.5053,0;-3.2603,4.8981,0;2.6125,1.5125,0;3.4805,-.0073,0;-4.1354,4.3975,0;-3.2629,2.8802,0;5.2067,.6889,0;-5.8595,3.6961,0;-.8638,-1.5013,0;.2045,5.9043,0;-2.6192,2.115,0;3.4848,1.0014,0;-4.1367,3.3888,0;-6.2609,-.9427,0;-4.377,-1.6368,0;.2171,2.8967,0;-1.9755,1.3497,0;-1.5181,1.8794,0;-.8653,-.5013,0;.2089,4.9043,0;-4.9857,1.8204,0;-6.1367,.8594,0;.8712,-.9993,0;-1.5291,5.3972,0;.8707,2.0185,0;-3.3138,-.1712,0;2.923,-.8903,0;2.2806,-.8867,0;-3.5805,5.2821,0;-2.9381,5.2804,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-4.628,4.3117,0;-4.3049,4.8678,0;-3.5847,2.4976,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;-5.9473,3.2039,0;-5.7717,4.1883,0;-6.3517,3.7839,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.2955,5.9021,0;.7045,5.9065,0;.2023,6.4043,0;-2.2366,2.4368,0;-6.7302,-.7702,0;-4.7601,-1.9581,0;.6486,3.1493,0;-2.1459,.8797,0;3.6585,1.4703,0;-4.309,2.9194,0;

Duplicates ChEBI187476_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187476_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187476_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187476_s0_p7.sdf

Formula	C₂₉H₃₆N₂O₇
MW	524.61
InChIKey	AYINLWLMPMZNKE-MJWHRDPMNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	74
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	2.07
logP	4.1676
PSA	117.49
MR	152.878
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.44294
PM7_Total_Energy_ev	-6471.62622
PM7_Electronic_Energy_ev	-66431.17333
PM7_Dipole_Debye	13.78445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.092
PM7_LUMO_Energy_ev	-5.341
PM7_COSMO_Area_square_ang	496.77
PM7_COSMO_Volue_cubic_ang	621.28
PM7_Electron_Affinity_ev	5.341
PM7_Ionization_Energy_ev	13.092
PM7_Energy_Gap_ev	7.751
PM7_Global_Hardness_ev	3.8755
PM7_Global_Softness_ev	0.2580312217778351
PM7_Chemical_Potential_ev	-9.2165
PM7_Electronigativity_ev	9.2165
PM7_Back_Donation_Energy_ev	-0.968875
PM7_Electrophilicity_ev	10.959085569603921
OPENEYE_Name	4-[(~{S})-hydroxy-[(1~{R},2~{S})-7-hydroxy-6-methoxy-8-[[(2~{S})-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-yl]oxy]-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]benzene-1,2-diol
SMILES	c1cc(c(cc1C(C2c3c(cc(c(c3Oc4cc5c(cc4OC)CC[NH+](C5)C)O)OC)CC[NH+]2C)O)O)O
Canonical_SMILES	COc1cc2CC[N@@H+]([C@H](c2c(c1O)Oc1cc2C[N@@H+](C)CCc2cc1OC)[C@H](c1ccc(c(c1)O)O)O)C
InChI	1/C29H34N2O7/c1-30-9-7-16-12-22(36-3)23(14-19(16)15-30)38-29-25-17(13-24(37-4)28(29)35)8-10-31(2)26(25)27(34)18-5-6-20(32)21(33)11-18/h5-6,11-14,26-27,32-35H,7-10,15H2,1-4H3/p+2/fC29H36N2O7/h30-31H/q+2
InChI_3D	1S/C29H34N2O7/c1-30-9-7-16-12-22(36-3)23(14-19(16)15-30)38-29-25-17(13-24(37-4)28(29)35)8-10-31(2)26(25)27(34)18-5-6-20(32)21(33)11-18/h5-6,11-14,26-27,32-35H,7-10,15H2,1-4H3/p+2/t26-,27+/m1/s1
AuxInfo	1/1/N:25,26,27,28,1,2,19,20,22,23,6,3,4,5,21,7,8,11,9,12,16,14,13,15,10,24,29,18,17,30,31,32,33,35,34,37,38,36/F:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4;d5s7;s8;s1d6;s2;s5;s3d13;s4;s6d12;d10;d15s17;s7;s8;s9;s19;s20;s10;;;;;s11s24;s21s22s25;s23s24s26;s12;s16;s18;s29;s13s17;s14s27;s15s28;s1;s2;s3;s4;s5;s6;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s32;s33;s34;s35;s30;s31;/rC:-4.899,1.328,0;-5.6671,.6876,0;.8707,-.4993,0;-1.5271,4.8972,0;.8707,1.5185,0;-3.7841,-.0015,0;1.7371,0,0;-2.392,4.3953,0;1.7414,1.0089,0;-2.3933,3.3864,0;-3.9584,.9885,0;-5.4928,-.3024,0;0,1.0089,0;;-.6549,4.4005,0;-4.5504,-.6519,0;-1.5211,2.8794,0;-.6519,3.3916,0;2.6039,-.5053,0;-3.2603,4.8981,0;2.6125,1.5125,0;3.4805,-.0073,0;-4.1354,4.3975,0;-3.2629,2.8802,0;5.2067,.6889,0;-5.8595,3.6961,0;-.8638,-1.5013,0;.2045,5.9043,0;-2.6192,2.115,0;3.4848,1.0014,0;-4.1367,3.3888,0;-6.2609,-.9427,0;-4.377,-1.6368,0;.2171,2.8967,0;-1.9755,1.3497,0;-1.5181,1.8794,0;-.8653,-.5013,0;.2089,4.9043,0;-4.9857,1.8204,0;-6.1367,.8594,0;.8712,-.9993,0;-1.5291,5.3972,0;.8707,2.0185,0;-3.3138,-.1712,0;2.923,-.8903,0;2.2806,-.8867,0;-3.5805,5.2821,0;-2.9381,5.2804,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-4.628,4.3117,0;-4.3049,4.8678,0;-3.5847,2.4976,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;-5.9473,3.2039,0;-5.7717,4.1883,0;-6.3517,3.7839,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.2955,5.9021,0;.7045,5.9065,0;.2023,6.4043,0;-2.2366,2.4368,0;-6.7302,-.7702,0;-4.7601,-1.9581,0;.6486,3.1493,0;-2.1459,.8797,0;3.6585,1.4703,0;-4.309,2.9194,0;
Duplicates	ChEBI187476_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187476_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187476_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187476_s0_p7.sdf