CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31025_p7 (9062)

Formula C₂₁H₂₄NO₅

MW 370.42

InChIKey MADYLZJCRKUBIK-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 3

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 2.16

logP 2.7719

PSA 61.59

MR 104.003

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.75632

PM7_Total_Energy_ev -4558.32717

PM7_Electronic_Energy_ev -38351.39727

PM7_Dipole_Debye 1.8438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.409

PM7_LUMO_Energy_ev -3.433

PM7_COSMO_Area_square_ang 361.11

PM7_COSMO_Volue_cubic_ang 426.24

PM7_Electron_Affinity_ev 3.433

PM7_Ionization_Energy_ev 11.409

PM7_Energy_Gap_ev 7.976

PM7_Global_Hardness_ev 3.988

PM7_Global_Softness_ev 0.25075225677031093

PM7_Chemical_Potential_ev -7.421

PM7_Electronigativity_ev 7.421

PM7_Back_Donation_Energy_ev -0.997

PM7_Electrophilicity_ev 6.904618981945838

OPENEYE_Name (4~{b}~{R},5~{S},11~{b}~{S},12~{R})-1,2-dimethoxy-12-methyl-4~{b},5,6,11~{b},12,13-hexahydro-[1,3]benzodioxolo[6,5-c]phenanthridin-12-ium-5-ol

SMILES c1cc(c(c2c1C3C(c4cc5c(cc4CC3O)OCO5)[NH+](C2)C)OC)OC

Canonical_SMILES COc1c(OC)ccc2c1C[N@@H+](C)[C@H]1[C@@H]2[C@@H](O)Cc2c1cc1OCOc1c2

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

InChI_3D 1S/C21H23NO5/c1-22-9-14-12(4-5-16(24-2)21(14)25-3)19-15(23)6-11-7-17-18(27-10-26-17)8-13(11)20(19)22/h4-5,7-8,15,19-20,23H,6,9-10H2,1-3H3/p+1/t15-,19-,20+/m0/s1

AuxInfo 1/1/N:19,20,21,1,2,13,3,4,14,15,6,5,7,8,18,11,9,10,16,17,12,22,25,26,27,23,24/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s3;s4d9;s2;s8d11;s6;s8;;s5;s7s16;s13s16;;;;s14s17s19;s9s15;s10s15;s18;s11s20;s12s21;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s25;s22;/rC:;-.5,-.866,0;3,3.4641,0;4,1.7321,0;1,0,0;2.5,2.5981,0;3,1.7321,0;1.5,-.866,0;4,3.4641,0;4.5,2.5981,0;0,-1.7321,0;1,-1.7321,0;1.5,2.5981,0;2.5,-.866,0;5.5827,3.8005,0;1.5,.866,0;2.5,.866,0;1,1.732,0;3.766,.6428,0;-1.5,-2.5981,0;2.875,-3.2476,0;3,0,0;4.6691,4.2072,0;5.4781,2.806,0;-.3406,2.8569,0;-.5,-2.5981,0;1.875,-3.2476,0;-.25,.433,0;-1,-.866,0;2.75,3.8971,0;4.25,1.299,0;1.0302,2.7691,0;1.5868,3.0905,0;2.9698,-1.037,0;2.4132,-1.3584,0;5.7372,4.276,0;6.0717,3.6966,0;1.75,.433,0;2.25,1.299,0;.617,1.4107,0;3.4447,1.0258,0;4.1491,.9642,0;4.0874,.2598,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;2.875,-2.7476,0;2.875,-3.7476,0;3.375,-3.2476,0;-.8104,2.6859,0;3.383,-.3214,0;

Duplicates ChEBI31025_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31025_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31025_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31025_p7.sdf

Formula	C₂₁H₂₄NO₅
MW	370.42
InChIKey	MADYLZJCRKUBIK-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	3
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	2.16
logP	2.7719
PSA	61.59
MR	104.003
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.75632
PM7_Total_Energy_ev	-4558.32717
PM7_Electronic_Energy_ev	-38351.39727
PM7_Dipole_Debye	1.8438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.409
PM7_LUMO_Energy_ev	-3.433
PM7_COSMO_Area_square_ang	361.11
PM7_COSMO_Volue_cubic_ang	426.24
PM7_Electron_Affinity_ev	3.433
PM7_Ionization_Energy_ev	11.409
PM7_Energy_Gap_ev	7.976
PM7_Global_Hardness_ev	3.988
PM7_Global_Softness_ev	0.25075225677031093
PM7_Chemical_Potential_ev	-7.421
PM7_Electronigativity_ev	7.421
PM7_Back_Donation_Energy_ev	-0.997
PM7_Electrophilicity_ev	6.904618981945838
OPENEYE_Name	(4~{b}~{R},5~{S},11~{b}~{S},12~{R})-1,2-dimethoxy-12-methyl-4~{b},5,6,11~{b},12,13-hexahydro-[1,3]benzodioxolo[6,5-c]phenanthridin-12-ium-5-ol
SMILES	c1cc(c(c2c1C3C(c4cc5c(cc4CC3O)OCO5)[NH+](C2)C)OC)OC
Canonical_SMILES	COc1c(OC)ccc2c1C[N@@H+](C)[C@H]1[C@@H]2[C@@H](O)Cc2c1cc1OCOc1c2
InChI	1/C21H23NO5/c1-22-9-14-12(4-5-16(24-2)21(14)25-3)19-15(23)6-11-7-17-18(27-10-26-17)8-13(11)20(19)22/h4-5,7-8,15,19-20,23H,6,9-10H2,1-3H3/p+1/fC21H24NO5/h22H/q+1
InChI_3D	1S/C21H23NO5/c1-22-9-14-12(4-5-16(24-2)21(14)25-3)19-15(23)6-11-7-17-18(27-10-26-17)8-13(11)20(19)22/h4-5,7-8,15,19-20,23H,6,9-10H2,1-3H3/p+1/t15-,19-,20+/m0/s1
AuxInfo	1/1/N:19,20,21,1,2,13,3,4,14,15,6,5,7,8,18,11,9,10,16,17,12,22,25,26,27,23,24/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s3;s4d9;s2;s8d11;s6;s8;;s5;s7s16;s13s16;;;;s14s17s19;s9s15;s10s15;s18;s11s20;s12s21;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s25;s22;/rC:;-.5,-.866,0;3,3.4641,0;4,1.7321,0;1,0,0;2.5,2.5981,0;3,1.7321,0;1.5,-.866,0;4,3.4641,0;4.5,2.5981,0;0,-1.7321,0;1,-1.7321,0;1.5,2.5981,0;2.5,-.866,0;5.5827,3.8005,0;1.5,.866,0;2.5,.866,0;1,1.732,0;3.766,.6428,0;-1.5,-2.5981,0;2.875,-3.2476,0;3,0,0;4.6691,4.2072,0;5.4781,2.806,0;-.3406,2.8569,0;-.5,-2.5981,0;1.875,-3.2476,0;-.25,.433,0;-1,-.866,0;2.75,3.8971,0;4.25,1.299,0;1.0302,2.7691,0;1.5868,3.0905,0;2.9698,-1.037,0;2.4132,-1.3584,0;5.7372,4.276,0;6.0717,3.6966,0;1.75,.433,0;2.25,1.299,0;.617,1.4107,0;3.4447,1.0258,0;4.1491,.9642,0;4.0874,.2598,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;2.875,-2.7476,0;2.875,-3.7476,0;3.375,-3.2476,0;-.8104,2.6859,0;3.383,-.3214,0;
Duplicates	ChEBI31025_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31025_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31025_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31025_p7.sdf