CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6389_p0 (2793)

Formula C₂₁H₂₇NO₄

MW 357.45

InChIKey KGPAYJZAMGEDIQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 3.4306

PSA 40.16

MR 105.947

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.63617

PM7_Total_Energy_ev -4309.28102

PM7_Electronic_Energy_ev -37189.07123

PM7_Dipole_Debye 2.63946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.106

PM7_LUMO_Energy_ev 0.123

PM7_COSMO_Area_square_ang 359.16

PM7_COSMO_Volue_cubic_ang 450.65

PM7_Electron_Affinity_ev -0.123

PM7_Ionization_Energy_ev 8.106

PM7_Energy_Gap_ev 8.229

PM7_Global_Hardness_ev 4.1145

PM7_Global_Softness_ev 0.24304289707133309

PM7_Chemical_Potential_ev -3.9915

PM7_Electronigativity_ev 3.9915

PM7_Back_Donation_Energy_ev -1.028625

PM7_Electrophilicity_ev 1.936088497994896

OPENEYE_Name (1~{S},2~{S})-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinoline

SMILES c1cc(c(cc1CC2c3cc(c(cc3CCN2C)OC)OC)OC)OC

Canonical_SMILES COc1cc(ccc1OC)C[C@@H]1N(C)CCc2c1cc(OC)c(c2)OC

InChI 1/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3

InChI_3D 1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/t17-/m0/s1

AuxInfo 1/0/N:16,17,20,18,19,1,2,13,14,21,5,3,4,8,6,7,15,9,12,10,11,22,23,26,24,25/rA:53cCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s3;s4d10;s5d9;s6;s13;s7;;;;;;s8s15;s14s15s16;s9s17;s10s18;s11s19;s12s20;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:.3442,2.8763,0;-.3006,3.6407,0;.8707,-.4993,0;.8707,1.5185,0;1.6737,3.9913,0;1.7371,0,0;1.7414,1.0089,0;1.3296,3.0468,0;.0435,4.5852,0;;0,1.0089,0;1.0324,4.7653,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;4.3535,1.4968,0;-1.5857,5.1733,0;-.8638,-1.5013,0;-2.3827,1.3768,0;2.3595,5.8782,0;1.9711,2.2797,0;3.4848,1.0014,0;-.6013,5.3495,0;-.8653,-.5013,0;-1.5181,1.8794,0;1.3747,5.7049,0;.1731,2.4065,0;-.7929,3.5533,0;.8712,-.9993,0;.8707,2.0185,0;2.1664,4.0765,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-1.4975,4.6811,0;-1.6738,5.6655,0;-2.0778,5.0852,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.634,1.8091,0;-2.1314,.9446,0;-2.8149,1.1256,0;2.4462,5.3858,0;2.2729,6.3707,0;2.852,5.9649,0;2.3546,2.6004,0;1.5875,1.9589,0;

Duplicates ChEBI6389_p0;ChEBI91599_s0_p0;ChEBI136734_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6389_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6389_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6389_p0.sdf

Formula	C₂₁H₂₇NO₄
MW	357.45
InChIKey	KGPAYJZAMGEDIQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	3.4306
PSA	40.16
MR	105.947
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.63617
PM7_Total_Energy_ev	-4309.28102
PM7_Electronic_Energy_ev	-37189.07123
PM7_Dipole_Debye	2.63946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.106
PM7_LUMO_Energy_ev	0.123
PM7_COSMO_Area_square_ang	359.16
PM7_COSMO_Volue_cubic_ang	450.65
PM7_Electron_Affinity_ev	-0.123
PM7_Ionization_Energy_ev	8.106
PM7_Energy_Gap_ev	8.229
PM7_Global_Hardness_ev	4.1145
PM7_Global_Softness_ev	0.24304289707133309
PM7_Chemical_Potential_ev	-3.9915
PM7_Electronigativity_ev	3.9915
PM7_Back_Donation_Energy_ev	-1.028625
PM7_Electrophilicity_ev	1.936088497994896
OPENEYE_Name	(1~{S},2~{S})-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1~{H}-isoquinoline
SMILES	c1cc(c(cc1CC2c3cc(c(cc3CCN2C)OC)OC)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)C[C@@H]1N(C)CCc2c1cc(OC)c(c2)OC
InChI	1/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3
InChI_3D	1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/t17-/m0/s1
AuxInfo	1/0/N:16,17,20,18,19,1,2,13,14,21,5,3,4,8,6,7,15,9,12,10,11,22,23,26,24,25/rA:53cCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s3;s4d10;s5d9;s6;s13;s7;;;;;;s8s15;s14s15s16;s9s17;s10s18;s11s19;s12s20;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:.3442,2.8763,0;-.3006,3.6407,0;.8707,-.4993,0;.8707,1.5185,0;1.6737,3.9913,0;1.7371,0,0;1.7414,1.0089,0;1.3296,3.0468,0;.0435,4.5852,0;;0,1.0089,0;1.0324,4.7653,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;4.3535,1.4968,0;-1.5857,5.1733,0;-.8638,-1.5013,0;-2.3827,1.3768,0;2.3595,5.8782,0;1.9711,2.2797,0;3.4848,1.0014,0;-.6013,5.3495,0;-.8653,-.5013,0;-1.5181,1.8794,0;1.3747,5.7049,0;.1731,2.4065,0;-.7929,3.5533,0;.8712,-.9993,0;.8707,2.0185,0;2.1664,4.0765,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-1.4975,4.6811,0;-1.6738,5.6655,0;-2.0778,5.0852,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.634,1.8091,0;-2.1314,.9446,0;-2.8149,1.1256,0;2.4462,5.3858,0;2.2729,6.3707,0;2.852,5.9649,0;2.3546,2.6004,0;1.5875,1.9589,0;
Duplicates	ChEBI6389_p0;ChEBI91599_s0_p0;ChEBI136734_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6389_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6389_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6389_p0.sdf