CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31213_p0 (9206)

Formula C₂₆H₃₁NO₄

MW 421.54

InChIKey BHQAJMGEYYHIGV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.77

logP 5.4219

PSA 51.16

MR 129.706

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.56036

PM7_Total_Energy_ev -4978.28047

PM7_Electronic_Energy_ev -47435.77967

PM7_Dipole_Debye 5.408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.043

PM7_LUMO_Energy_ev -0.39

PM7_COSMO_Area_square_ang 418.49

PM7_COSMO_Volue_cubic_ang 524.77

PM7_Electron_Affinity_ev 0.39

PM7_Ionization_Energy_ev 8.043

PM7_Energy_Gap_ev 7.653

PM7_Global_Hardness_ev 3.8265

PM7_Global_Softness_ev 0.2613354240167255

PM7_Chemical_Potential_ev -4.2165

PM7_Electronigativity_ev 4.2165

PM7_Back_Donation_Energy_ev -0.956625

PM7_Electrophilicity_ev 2.323124558996472

OPENEYE_Name 2-[(1~{R},2~{R},3~{S})-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1~{H}-isoquinolin-7-yl]-8-methoxy-3-methyl-naphthalen-1-ol

SMILES c1cc2cc(c(c(c2c(c1)OC)O)c3c(cc4c(c3OC)C(N(C(C4)C)C)C)OC)C

Canonical_SMILES COc1cc2C[C@H](C)N([C@@H](c2c(c1c1c(C)cc2c(c1O)c(OC)ccc2)OC)C)C

InChI 1/C26H31NO4/c1-14-11-17-9-8-10-19(29-5)23(17)25(28)21(14)24-20(30-6)13-18-12-15(2)27(4)16(3)22(18)26(24)31-7/h8-11,13,15-16,28H,12H2,1-7H3

InChI_3D 1S/C26H31NO4/c1-14-11-17-9-8-10-19(29-5)23(17)25(28)21(14)24-20(30-6)13-18-12-15(2)27(4)16(3)22(18)26(24)31-7/h8-11,13,15-16,28H,12H2,1-7H3/t15-,16+/m0/s1

AuxInfo 1/0/N:20,22,21,23,24,25,26,1,2,3,4,17,5,12,19,18,6,10,13,14,8,11,7,9,15,16,27,28,29,30,31/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s6;;s8;d5;s10;s4d8;d3s7;s5d9;d7s8;s9d11;s10;s11;s17;s12;s18;s19;;;;;s18s19s23;s15;s13s24;s14s25;s16s26;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;s28;/rC:-4.996,2.8722,0;-4.1297,3.3827,0;-4.9929,1.8665,0;-2.3964,3.3869,0;.8707,-.4993,0;-3.2602,2.8775,0;-3.2558,1.8719,0;-1.5181,1.8794,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;-1.5225,2.8851,0;-4.1235,1.3714,0;;-2.3876,1.3756,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-.6582,3.388,0;3.2584,2.2759,0;4.0691,-1.6554,0;5.005,1.8683,0;-4.9854,-.131,0;-.8638,-1.5013,0;1.7367,3.7685,0;3.4848,1.0014,0;-2.3846,.3756,0;-4.1207,.3714,0;-.8653,-.5013,0;.8707,3.2685,0;-5.4305,3.1196,0;-4.1312,3.8827,0;-5.4248,1.6146,0;-2.3993,3.8869,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;3.9733,.077,0;-.9096,3.8202,0;-.4067,2.9558,0;-.226,3.6394,0;2.8767,2.5989,0;3.6401,1.953,0;3.5814,2.6576,0;4.5399,-1.4872,0;3.5982,-1.8235,0;4.2372,-2.1262,0;5.2527,1.434,0;4.7573,2.3026,0;5.4393,2.116,0;-5.2366,.3013,0;-4.7342,-.5633,0;-5.4177,-.3822,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;1.9867,3.3355,0;1.4867,4.2015,0;2.1697,4.0185,0;-2.8169,.1244,0;

Duplicates ChEBI31213_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31213_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31213_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31213_p0.sdf

Formula	C₂₆H₃₁NO₄
MW	421.54
InChIKey	BHQAJMGEYYHIGV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.77
logP	5.4219
PSA	51.16
MR	129.706
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.56036
PM7_Total_Energy_ev	-4978.28047
PM7_Electronic_Energy_ev	-47435.77967
PM7_Dipole_Debye	5.408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.043
PM7_LUMO_Energy_ev	-0.39
PM7_COSMO_Area_square_ang	418.49
PM7_COSMO_Volue_cubic_ang	524.77
PM7_Electron_Affinity_ev	0.39
PM7_Ionization_Energy_ev	8.043
PM7_Energy_Gap_ev	7.653
PM7_Global_Hardness_ev	3.8265
PM7_Global_Softness_ev	0.2613354240167255
PM7_Chemical_Potential_ev	-4.2165
PM7_Electronigativity_ev	4.2165
PM7_Back_Donation_Energy_ev	-0.956625
PM7_Electrophilicity_ev	2.323124558996472
OPENEYE_Name	2-[(1~{R},2~{R},3~{S})-6,8-dimethoxy-1,2,3-trimethyl-3,4-dihydro-1~{H}-isoquinolin-7-yl]-8-methoxy-3-methyl-naphthalen-1-ol
SMILES	c1cc2cc(c(c(c2c(c1)OC)O)c3c(cc4c(c3OC)C(N(C(C4)C)C)C)OC)C
Canonical_SMILES	COc1cc2C[C@H](C)N([C@@H](c2c(c1c1c(C)cc2c(c1O)c(OC)ccc2)OC)C)C
InChI	1/C26H31NO4/c1-14-11-17-9-8-10-19(29-5)23(17)25(28)21(14)24-20(30-6)13-18-12-15(2)27(4)16(3)22(18)26(24)31-7/h8-11,13,15-16,28H,12H2,1-7H3
InChI_3D	1S/C26H31NO4/c1-14-11-17-9-8-10-19(29-5)23(17)25(28)21(14)24-20(30-6)13-18-12-15(2)27(4)16(3)22(18)26(24)31-7/h8-11,13,15-16,28H,12H2,1-7H3/t15-,16+/m0/s1
AuxInfo	1/0/N:20,22,21,23,24,25,26,1,2,3,4,17,5,12,19,18,6,10,13,14,8,11,7,9,15,16,27,28,29,30,31/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;s6;;s8;d5;s10;s4d8;d3s7;s5d9;d7s8;s9d11;s10;s11;s17;s12;s18;s19;;;;;s18s19s23;s15;s13s24;s14s25;s16s26;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;s28;/rC:-4.996,2.8722,0;-4.1297,3.3827,0;-4.9929,1.8665,0;-2.3964,3.3869,0;.8707,-.4993,0;-3.2602,2.8775,0;-3.2558,1.8719,0;-1.5181,1.8794,0;0,1.0089,0;1.7371,0,0;1.7414,1.0089,0;-1.5225,2.8851,0;-4.1235,1.3714,0;;-2.3876,1.3756,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-.6582,3.388,0;3.2584,2.2759,0;4.0691,-1.6554,0;5.005,1.8683,0;-4.9854,-.131,0;-.8638,-1.5013,0;1.7367,3.7685,0;3.4848,1.0014,0;-2.3846,.3756,0;-4.1207,.3714,0;-.8653,-.5013,0;.8707,3.2685,0;-5.4305,3.1196,0;-4.1312,3.8827,0;-5.4248,1.6146,0;-2.3993,3.8869,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;3.9733,.077,0;-.9096,3.8202,0;-.4067,2.9558,0;-.226,3.6394,0;2.8767,2.5989,0;3.6401,1.953,0;3.5814,2.6576,0;4.5399,-1.4872,0;3.5982,-1.8235,0;4.2372,-2.1262,0;5.2527,1.434,0;4.7573,2.3026,0;5.4393,2.116,0;-5.2366,.3013,0;-4.7342,-.5633,0;-5.4177,-.3822,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;1.9867,3.3355,0;1.4867,4.2015,0;2.1697,4.0185,0;-2.8169,.1244,0;
Duplicates	ChEBI31213_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31213_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31213_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31213_p0.sdf