CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31212_p7 (9205)

Formula C₂₇H₃₄NO₄

MW 436.57

InChIKey PMARDQMILVWQBL-YIGDXKBANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.51

logP 5.9391

PSA 41.36

MR 135.138

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.23191

PM7_Total_Energy_ev -5135.3743

PM7_Electronic_Energy_ev -50277.92749

PM7_Dipole_Debye 21.21732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.143

PM7_LUMO_Energy_ev -3.332

PM7_COSMO_Area_square_ang 446.58

PM7_COSMO_Volue_cubic_ang 555.33

PM7_Electron_Affinity_ev 3.332

PM7_Ionization_Energy_ev 10.143

PM7_Energy_Gap_ev 6.811

PM7_Global_Hardness_ev 3.4055

PM7_Global_Softness_ev 0.29364263691087944

PM7_Chemical_Potential_ev -6.7375

PM7_Electronigativity_ev 6.7375

PM7_Back_Donation_Energy_ev -0.851375

PM7_Electrophilicity_ev 6.664793165467626

OPENEYE_Name (1~{R},2~{R},3~{S})-7-(4,5-dimethoxy-7-methyl-1-naphthyl)-6,8-dimethoxy-1,2,3-trimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium

SMILES c1cc(c2c(c1c3c(cc4c(c3OC)C([NH+](C(C4)C)C)C)OC)cc(cc2OC)C)OC

Canonical_SMILES COc1cc2C[C@H](C)[N@H+]([C@@H](c2c(c1c1ccc(c2c1cc(C)cc2OC)OC)OC)C)C

InChI 1/C27H33NO4/c1-15-11-20-19(9-10-21(29-5)25(20)22(12-15)30-6)26-23(31-7)14-18-13-16(2)28(4)17(3)24(18)27(26)32-8/h9-12,14,16-17H,13H2,1-8H3/p+1/fC27H34NO4/h28H/q+1

InChI_3D 1S/C27H33NO4/c1-15-11-20-19(9-10-21(29-5)25(20)22(12-15)30-6)26-23(31-7)14-18-13-16(2)28(4)17(3)24(18)27(26)32-8/h9-12,14,16-17H,13H2,1-8H3/p+1/t16-,17+/m0/s1

AuxInfo 1/1/N:20,22,21,23,24,26,25,27,1,2,3,5,17,4,12,19,18,10,8,6,13,15,14,11,7,9,16,28,29,31,30,32/F:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s6;s1d6;s8;d4;s10;d3s5;s2d7;s4d9;d5s7;s9d11;s10;s11;s17;s12;s18;s19;;;;;;s18s19s23;s13s24;s14s25;s15s26;s16s27;s1;s2;s3;s4;s5;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;/rC:-1.5269,2.8849,0;-2.3994,3.3852,0;-2.3813,.3763,0;.8707,-.4993,0;-4.1259,.3697,0;-2.3904,1.3791,0;-3.2635,1.8782,0;-1.5181,1.8794,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;-3.2528,-.1295,0;-3.2629,2.8799,0;;-4.1274,1.3745,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-3.2496,-1.1295,0;1.9711,2.2797,0;5.2055,.2877,0;3.8322,1.9391,0;-4.1329,4.3776,0;-.8638,-1.5013,0;-5.8594,1.3696,0;.0047,3.7685,0;3.4848,1.0014,0;-4.1303,3.3776,0;-.8653,-.5013,0;-4.9948,1.8721,0;.8707,3.2685,0;-1.0954,3.1374,0;-2.4016,3.8852,0;-1.9469,.1288,0;.8712,-.9993,0;-4.5582,.1185,0;2.923,-.8903,0;2.2806,-.8867,0;2.9355,1.8942,0;3.6487,-.4782,0;-2.7496,-1.1278,0;-3.248,-1.6294,0;-3.7496,-1.1311,0;1.5875,1.9589,0;2.3546,2.6004,0;1.6503,2.6633,0;5.1212,.7805,0;5.2897,-.2052,0;5.6983,.372,0;3.3633,2.1128,0;4.301,1.7654,0;4.0058,2.408,0;-3.6329,4.3789,0;-4.6329,4.3763,0;-4.1342,4.8776,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-5.6082,.9373,0;-6.1107,1.8019,0;-6.2917,1.1184,0;.2547,4.2015,0;-.2453,3.3355,0;-.4283,4.0185,0;3.9768,.9121,0;

Duplicates ChEBI31212_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31212_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31212_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31212_p7.sdf

Formula	C₂₇H₃₄NO₄
MW	436.57
InChIKey	PMARDQMILVWQBL-YIGDXKBANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.51
logP	5.9391
PSA	41.36
MR	135.138
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.23191
PM7_Total_Energy_ev	-5135.3743
PM7_Electronic_Energy_ev	-50277.92749
PM7_Dipole_Debye	21.21732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.143
PM7_LUMO_Energy_ev	-3.332
PM7_COSMO_Area_square_ang	446.58
PM7_COSMO_Volue_cubic_ang	555.33
PM7_Electron_Affinity_ev	3.332
PM7_Ionization_Energy_ev	10.143
PM7_Energy_Gap_ev	6.811
PM7_Global_Hardness_ev	3.4055
PM7_Global_Softness_ev	0.29364263691087944
PM7_Chemical_Potential_ev	-6.7375
PM7_Electronigativity_ev	6.7375
PM7_Back_Donation_Energy_ev	-0.851375
PM7_Electrophilicity_ev	6.664793165467626
OPENEYE_Name	(1~{R},2~{R},3~{S})-7-(4,5-dimethoxy-7-methyl-1-naphthyl)-6,8-dimethoxy-1,2,3-trimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILES	c1cc(c2c(c1c3c(cc4c(c3OC)C([NH+](C(C4)C)C)C)OC)cc(cc2OC)C)OC
Canonical_SMILES	COc1cc2C[C@H](C)[N@H+]([C@@H](c2c(c1c1ccc(c2c1cc(C)cc2OC)OC)OC)C)C
InChI	1/C27H33NO4/c1-15-11-20-19(9-10-21(29-5)25(20)22(12-15)30-6)26-23(31-7)14-18-13-16(2)28(4)17(3)24(18)27(26)32-8/h9-12,14,16-17H,13H2,1-8H3/p+1/fC27H34NO4/h28H/q+1
InChI_3D	1S/C27H33NO4/c1-15-11-20-19(9-10-21(29-5)25(20)22(12-15)30-6)26-23(31-7)14-18-13-16(2)28(4)17(3)24(18)27(26)32-8/h9-12,14,16-17H,13H2,1-8H3/p+1/t16-,17+/m0/s1
AuxInfo	1/1/N:20,22,21,23,24,26,25,27,1,2,3,5,17,4,12,19,18,10,8,6,13,15,14,11,7,9,16,28,29,31,30,32/F:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s6;s1d6;s8;d4;s10;d3s5;s2d7;s4d9;d5s7;s9d11;s10;s11;s17;s12;s18;s19;;;;;;s18s19s23;s13s24;s14s25;s15s26;s16s27;s1;s2;s3;s4;s5;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;/rC:-1.5269,2.8849,0;-2.3994,3.3852,0;-2.3813,.3763,0;.8707,-.4993,0;-4.1259,.3697,0;-2.3904,1.3791,0;-3.2635,1.8782,0;-1.5181,1.8794,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;-3.2528,-.1295,0;-3.2629,2.8799,0;;-4.1274,1.3745,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-3.2496,-1.1295,0;1.9711,2.2797,0;5.2055,.2877,0;3.8322,1.9391,0;-4.1329,4.3776,0;-.8638,-1.5013,0;-5.8594,1.3696,0;.0047,3.7685,0;3.4848,1.0014,0;-4.1303,3.3776,0;-.8653,-.5013,0;-4.9948,1.8721,0;.8707,3.2685,0;-1.0954,3.1374,0;-2.4016,3.8852,0;-1.9469,.1288,0;.8712,-.9993,0;-4.5582,.1185,0;2.923,-.8903,0;2.2806,-.8867,0;2.9355,1.8942,0;3.6487,-.4782,0;-2.7496,-1.1278,0;-3.248,-1.6294,0;-3.7496,-1.1311,0;1.5875,1.9589,0;2.3546,2.6004,0;1.6503,2.6633,0;5.1212,.7805,0;5.2897,-.2052,0;5.6983,.372,0;3.3633,2.1128,0;4.301,1.7654,0;4.0058,2.408,0;-3.6329,4.3789,0;-4.6329,4.3763,0;-4.1342,4.8776,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-5.6082,.9373,0;-6.1107,1.8019,0;-6.2917,1.1184,0;.2547,4.2015,0;-.2453,3.3355,0;-.4283,4.0185,0;3.9768,.9121,0;
Duplicates	ChEBI31212_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31212_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31212_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31212_p7.sdf