CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7718_p7 (3444)

Formula C₂₁H₂₂NO₄

MW 352.41

InChIKey MDAWGFZRYVVBAS-UAYDVEERNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 3.2343

PSA 52.36

MR 103.38

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.1116

PM7_Total_Energy_ev -4235.4227

PM7_Electronic_Energy_ev -35193.9204

PM7_Dipole_Debye 9.84871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.461

PM7_LUMO_Energy_ev -3.716

PM7_COSMO_Area_square_ang 345.12

PM7_COSMO_Volue_cubic_ang 411.51

PM7_Electron_Affinity_ev 3.716

PM7_Ionization_Energy_ev 11.461

PM7_Energy_Gap_ev 7.745

PM7_Global_Hardness_ev 3.8725

PM7_Global_Softness_ev 0.2582311168495804

PM7_Chemical_Potential_ev -7.5885

PM7_Electronigativity_ev 7.5885

PM7_Back_Donation_Energy_ev -0.968125

PM7_Electrophilicity_ev 7.43516233053583

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

SMILES c1cc2c(c3c1C(=C)C4(C3)c5cc(c(cc5CC[NH+]4C)O)OC)OCO2

Canonical_SMILES COc1cc2c(cc1O)CC[N@@H+]([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/p+1/fC21H22NO4/h22H/q+1

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/p+1/t21-/m0/s1

AuxInfo 1/1/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/F:m/rA:48cCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;4.5736,-1.5042,0;.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;4.9566,-1.1828,0;4.1906,-1.8256,0;4.895,-1.8872,0;.7011,4.7114,0;-.2989,4.7114,0;.2011,5.2114,0;3.0157,4.5864,0;3.1273,-.5466,0;

Duplicates ChEBI7718_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7718_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7718_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7718_p7.sdf

Formula	C₂₁H₂₂NO₄
MW	352.41
InChIKey	MDAWGFZRYVVBAS-UAYDVEERNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	3.2343
PSA	52.36
MR	103.38
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.1116
PM7_Total_Energy_ev	-4235.4227
PM7_Electronic_Energy_ev	-35193.9204
PM7_Dipole_Debye	9.84871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.461
PM7_LUMO_Energy_ev	-3.716
PM7_COSMO_Area_square_ang	345.12
PM7_COSMO_Volue_cubic_ang	411.51
PM7_Electron_Affinity_ev	3.716
PM7_Ionization_Energy_ev	11.461
PM7_Energy_Gap_ev	7.745
PM7_Global_Hardness_ev	3.8725
PM7_Global_Softness_ev	0.2582311168495804
PM7_Chemical_Potential_ev	-7.5885
PM7_Electronigativity_ev	7.5885
PM7_Back_Donation_Energy_ev	-0.968125
PM7_Electrophilicity_ev	7.43516233053583
OPENEYE_Name	(1~{S},2~{S})-7-methoxy-2-methyl-6'-methylene-spiro[3,4-dihydro-2~{H}-isoquinolin-2-ium-1,7'-8~{H}-cyclopenta[e][1,3]benzodioxole]-6-ol
SMILES	c1cc2c(c3c1C(=C)C4(C3)c5cc(c(cc5CC[NH+]4C)O)OC)OCO2
Canonical_SMILES	COc1cc2c(cc1O)CC[N@@H+]([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/p+1/fC21H22NO4/h22H/q+1
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/p+1/t21-/m0/s1
AuxInfo	1/1/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/F:m/rA:48cCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;4.5736,-1.5042,0;.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;4.9566,-1.1828,0;4.1906,-1.8256,0;4.895,-1.8872,0;.7011,4.7114,0;-.2989,4.7114,0;.2011,5.2114,0;3.0157,4.5864,0;3.1273,-.5466,0;
Duplicates	ChEBI7718_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7718_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7718_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7718_p7.sdf