CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7718_p0 (3443)

Formula C₂₁H₂₁NO₄

MW 351.4

InChIKey MDAWGFZRYVVBAS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

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 2.89

logP 3.0201

PSA 51.16

MR 102.417

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.42784

PM7_Total_Energy_ev -4227.98534

PM7_Electronic_Energy_ev -34821.24714

PM7_Dipole_Debye 2.63191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.405

PM7_LUMO_Energy_ev -0.196

PM7_COSMO_Area_square_ang 345.88

PM7_COSMO_Volue_cubic_ang 409.05

PM7_Electron_Affinity_ev 0.196

PM7_Ionization_Energy_ev 8.405

PM7_Energy_Gap_ev 8.209

PM7_Global_Hardness_ev 4.1045

PM7_Global_Softness_ev 0.24363503471799244

PM7_Chemical_Potential_ev -4.3005

PM7_Electronigativity_ev 4.3005

PM7_Back_Donation_Energy_ev -1.026125

PM7_Electrophilicity_ev 2.252929741746863

OPENEYE_Name (1~{S},2~{S})-7-methoxy-2-methyl-6'-methylene-spiro[3,4-dihydroisoquinoline-1,7'-8~{H}-cyclopenta[e][1,3]benzodioxole]-6-ol

SMILES c1cc2c(c3c1C(=C)C4(C3)c5cc(c(cc5CCN4C)O)OC)OCO2

Canonical_SMILES COc1cc2c(cc1O)CCN([C@@]12Cc2c(C1=C)ccc1c2OCO1)C

InChI 1/C21H21NO4/c1-12-14-4-5-18-20(26-11-25-18)15(14)10-21(12)16-9-19(24-3)17(23)8-13(16)6-7-22(21)2/h4-5,8-9,23H,1,6-7,10-11H2,2-3H3

InChI_3D 1S/C21H21NO4/c1-12-14-4-5-18-20(26-11-25-18)15(14)10-21(12)16-9-19(24-3)17(23)8-13(16)6-7-22(21)2/h4-5,8-9,23H,1,6-7,10-11H2,2-3H3/t21-/m0/s1

AuxInfo 1/0/N:14,20,21,1,2,15,17,3,4,16,18,13,6,5,8,7,11,9,12,10,19,22,25,26,23,24/rA:47cCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s8d9;s3;s4d11;s5;d13;s6;s8;s15;;s7s13s16;;;s17s19s20;s9s18;s10s18;s11;s12s21;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s25;/rC:;-.5,-.866,0;3.4487,2.8364,0;1.7167,1.8364,0;1,0,0;3.4487,1.8364,0;2.5827,1.3364,0;1.5,-.866,0;0,-1.7321,0;1,-1.7321,0;2.5827,3.3364,0;1.7167,2.8364,0;1.6691,.7431,0;1.3053,2.4549,0;4.3147,1.3364,0;2.4781,-.6581,0;4.3147,.3364,0;.5,-3.2709,0;2.5827,.3364,0;3.4487,-1.9136,0;.2011,4.7114,0;3.4487,-.1636,0;-.309,-2.6831,0;1.309,-2.6831,0;2.5827,4.3364,0;.2011,3.7114,0;-.25,.433,0;-1,-.866,0;3.8817,3.0864,0;1.2836,1.5864,0;.8298,2.6094,0;1.6769,2.7895,0;4.4857,1.8063,0;4.8071,1.2496,0;2.9781,-.6581,0;2.5304,-1.1554,0;4.8071,.4232,0;4.4857,-.1334,0;.8346,-3.6425,0;.1654,-3.6425,0;3.9487,-1.9136,0;2.9487,-1.9136,0;3.4487,-2.4136,0;.7011,4.7114,0;-.2989,4.7114,0;.2011,5.2114,0;3.0157,4.5864,0;

Duplicates ChEBI7718_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7718_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7718_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7718_p0.sdf

Formula	C₂₁H₂₁NO₄
MW	351.4
InChIKey	MDAWGFZRYVVBAS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
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	2.89
logP	3.0201
PSA	51.16
MR	102.417
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.42784
PM7_Total_Energy_ev	-4227.98534
PM7_Electronic_Energy_ev	-34821.24714
PM7_Dipole_Debye	2.63191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.405
PM7_LUMO_Energy_ev	-0.196
PM7_COSMO_Area_square_ang	345.88
PM7_COSMO_Volue_cubic_ang	409.05
PM7_Electron_Affinity_ev	0.196
PM7_Ionization_Energy_ev	8.405
PM7_Energy_Gap_ev	8.209
PM7_Global_Hardness_ev	4.1045
PM7_Global_Softness_ev	0.24363503471799244
PM7_Chemical_Potential_ev	-4.3005
PM7_Electronigativity_ev	4.3005
PM7_Back_Donation_Energy_ev	-1.026125
PM7_Electrophilicity_ev	2.252929741746863
OPENEYE_Name	(1~{S},2~{S})-7-methoxy-2-methyl-6'-methylene-spiro[3,4-dihydroisoquinoline-1,7'-8~{H}-cyclopenta[e][1,3]benzodioxole]-6-ol
SMILES	c1cc2c(c3c1C(=C)C4(C3)c5cc(c(cc5CCN4C)O)OC)OCO2
Canonical_SMILES	COc1cc2c(cc1O)CCN([C@@]12Cc2c(C1=C)ccc1c2OCO1)C
InChI	1/C21H21NO4/c1-12-14-4-5-18-20(26-11-25-18)15(14)10-21(12)16-9-19(24-3)17(23)8-13(16)6-7-22(21)2/h4-5,8-9,23H,1,6-7,10-11H2,2-3H3
InChI_3D	1S/C21H21NO4/c1-12-14-4-5-18-20(26-11-25-18)15(14)10-21(12)16-9-19(24-3)17(23)8-13(16)6-7-22(21)2/h4-5,8-9,23H,1,6-7,10-11H2,2-3H3/t21-/m0/s1
AuxInfo	1/0/N:14,20,21,1,2,15,17,3,4,16,18,13,6,5,8,7,11,9,12,10,19,22,25,26,23,24/rA:47cCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s8d9;s3;s4d11;s5;d13;s6;s8;s15;;s7s13s16;;;s17s19s20;s9s18;s10s18;s11;s12s21;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s25;/rC:;-.5,-.866,0;3.4487,2.8364,0;1.7167,1.8364,0;1,0,0;3.4487,1.8364,0;2.5827,1.3364,0;1.5,-.866,0;0,-1.7321,0;1,-1.7321,0;2.5827,3.3364,0;1.7167,2.8364,0;1.6691,.7431,0;1.3053,2.4549,0;4.3147,1.3364,0;2.4781,-.6581,0;4.3147,.3364,0;.5,-3.2709,0;2.5827,.3364,0;3.4487,-1.9136,0;.2011,4.7114,0;3.4487,-.1636,0;-.309,-2.6831,0;1.309,-2.6831,0;2.5827,4.3364,0;.2011,3.7114,0;-.25,.433,0;-1,-.866,0;3.8817,3.0864,0;1.2836,1.5864,0;.8298,2.6094,0;1.6769,2.7895,0;4.4857,1.8063,0;4.8071,1.2496,0;2.9781,-.6581,0;2.5304,-1.1554,0;4.8071,.4232,0;4.4857,-.1334,0;.8346,-3.6425,0;.1654,-3.6425,0;3.9487,-1.9136,0;2.9487,-1.9136,0;3.4487,-2.4136,0;.7011,4.7114,0;-.2989,4.7114,0;.2011,5.2114,0;3.0157,4.5864,0;
Duplicates	ChEBI7718_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7718_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7718_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7718_p0.sdf