CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5191_p7 (2204)

Formula C₂₁H₂₄NO₅

MW 370.42

InChIKey QDNMFIYGVRUVCE-LUSCYCKPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 2.5575

PSA 61.59

MR 103.886

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.33469

PM7_Total_Energy_ev -4557.66854

PM7_Electronic_Energy_ev -39291.37865

PM7_Dipole_Debye 9.86605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.21

PM7_LUMO_Energy_ev -3.369

PM7_COSMO_Area_square_ang 357.16

PM7_COSMO_Volue_cubic_ang 427.69

PM7_Electron_Affinity_ev 3.369

PM7_Ionization_Energy_ev 11.21

PM7_Energy_Gap_ev 7.841

PM7_Global_Hardness_ev 3.9205

PM7_Global_Softness_ev 0.255069506440505

PM7_Chemical_Potential_ev -7.2895

PM7_Electronigativity_ev 7.2895

PM7_Back_Donation_Energy_ev -0.980125

PM7_Electrophilicity_ev 6.776789982145135

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

SMILES c1cc2c(c3c1CC4(C3O)c5cc(c(cc5CC[NH+]4C)OC)OC)OCO2

Canonical_SMILES COc1cc2c(cc1OC)CC[N@@H+]([C@@]12Cc2c([C@@H]1O)c1OCOc1cc2)C

InChI 1/C21H23NO5/c1-22-7-6-12-8-16(24-2)17(25-3)9-14(12)21(22)10-13-4-5-15-19(27-11-26-15)18(13)20(21)23/h4-5,8-9,20,23H,6-7,10-11H2,1-3H3/p+1/fC21H24NO5/h22H/q+1

InChI_3D 1S/C21H23NO5/c1-22-7-6-12-8-16(24-2)17(25-3)9-14(12)21(22)10-13-4-5-15-19(27-11-26-15)18(13)20(21)23/h4-5,8-9,20,23H,6-7,10-11H2,1-3H3/p+1/t20-,21+/m0/s1

AuxInfo 1/1/N:19,20,21,1,2,14,15,3,4,13,16,6,5,7,9,11,12,8,10,17,18,22,25,26,27,23,24/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s8d9;s3;s4d11;s5;s6;s14;;s8;s7s13s17;;;;s15s18s19;s9s16;s10s16;s17;s11s20;s12s21;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;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;4.3147,1.3364,0;4.3147,.3364,0;.5,-3.2709,0;2.4781,-.6581,0;2.5827,.3364,0;4.5736,-1.5042,0;1.7167,4.8364,0;-.0154,2.8364,0;3.4487,-.1636,0;-.309,-2.6831,0;1.309,-2.6831,0;2.5827,-1.6526,0;2.5827,4.3364,0;.8506,3.3364,0;-.25,.433,0;-1,-.866,0;3.8817,3.0864,0;1.2836,1.5864,0;1.2646,1.037,0;1.9191,1.1762,0;4.4857,1.8063,0;4.8071,1.2496,0;4.8071,.4232,0;4.4857,-.1334,0;.8346,-3.6425,0;.1654,-3.6425,0;2.9781,-.6581,0;4.9566,-1.1828,0;4.1906,-1.8256,0;4.895,-1.8872,0;1.4667,4.4034,0;1.2836,5.0864,0;1.9667,5.2694,0;.2346,2.4034,0;-.2654,3.2694,0;-.4484,2.5864,0;2.1782,-1.9465,0;3.1273,-.5466,0;

Duplicates ChEBI5191_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5191_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5191_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5191_p7.sdf

Formula	C₂₁H₂₄NO₅
MW	370.42
InChIKey	QDNMFIYGVRUVCE-LUSCYCKPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	2.5575
PSA	61.59
MR	103.886
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.33469
PM7_Total_Energy_ev	-4557.66854
PM7_Electronic_Energy_ev	-39291.37865
PM7_Dipole_Debye	9.86605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.21
PM7_LUMO_Energy_ev	-3.369
PM7_COSMO_Area_square_ang	357.16
PM7_COSMO_Volue_cubic_ang	427.69
PM7_Electron_Affinity_ev	3.369
PM7_Ionization_Energy_ev	11.21
PM7_Energy_Gap_ev	7.841
PM7_Global_Hardness_ev	3.9205
PM7_Global_Softness_ev	0.255069506440505
PM7_Chemical_Potential_ev	-7.2895
PM7_Electronigativity_ev	7.2895
PM7_Back_Donation_Energy_ev	-0.980125
PM7_Electrophilicity_ev	6.776789982145135
OPENEYE_Name	(1~{R},2~{S},8'~{S})-6,7-dimethoxy-2-methyl-spiro[3,4-dihydro-2~{H}-isoquinolin-2-ium-1,7'-6,8-dihydrocyclopenta[e][1,3]benzodioxole]-8'-ol
SMILES	c1cc2c(c3c1CC4(C3O)c5cc(c(cc5CC[NH+]4C)OC)OC)OCO2
Canonical_SMILES	COc1cc2c(cc1OC)CC[N@@H+]([C@@]12Cc2c([C@@H]1O)c1OCOc1cc2)C
InChI	1/C21H23NO5/c1-22-7-6-12-8-16(24-2)17(25-3)9-14(12)21(22)10-13-4-5-15-19(27-11-26-15)18(13)20(21)23/h4-5,8-9,20,23H,6-7,10-11H2,1-3H3/p+1/fC21H24NO5/h22H/q+1
InChI_3D	1S/C21H23NO5/c1-22-7-6-12-8-16(24-2)17(25-3)9-14(12)21(22)10-13-4-5-15-19(27-11-26-15)18(13)20(21)23/h4-5,8-9,20,23H,6-7,10-11H2,1-3H3/p+1/t20-,21+/m0/s1
AuxInfo	1/1/N:19,20,21,1,2,14,15,3,4,13,16,6,5,7,9,11,12,8,10,17,18,22,25,26,27,23,24/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s8d9;s3;s4d11;s5;s6;s14;;s8;s7s13s17;;;;s15s18s19;s9s16;s10s16;s17;s11s20;s12s21;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;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;4.3147,1.3364,0;4.3147,.3364,0;.5,-3.2709,0;2.4781,-.6581,0;2.5827,.3364,0;4.5736,-1.5042,0;1.7167,4.8364,0;-.0154,2.8364,0;3.4487,-.1636,0;-.309,-2.6831,0;1.309,-2.6831,0;2.5827,-1.6526,0;2.5827,4.3364,0;.8506,3.3364,0;-.25,.433,0;-1,-.866,0;3.8817,3.0864,0;1.2836,1.5864,0;1.2646,1.037,0;1.9191,1.1762,0;4.4857,1.8063,0;4.8071,1.2496,0;4.8071,.4232,0;4.4857,-.1334,0;.8346,-3.6425,0;.1654,-3.6425,0;2.9781,-.6581,0;4.9566,-1.1828,0;4.1906,-1.8256,0;4.895,-1.8872,0;1.4667,4.4034,0;1.2836,5.0864,0;1.9667,5.2694,0;.2346,2.4034,0;-.2654,3.2694,0;-.4484,2.5864,0;2.1782,-1.9465,0;3.1273,-.5466,0;
Duplicates	ChEBI5191_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5191_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5191_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5191_p7.sdf