CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31021_s0 (9058)

Formula C₂₄H₂₃NO₅

MW 405.45

InChIKey VGTQLFWIJIABSU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 4.7877

PSA 57.23

MR 118.239

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.5181

PM7_Total_Energy_ev -4918.95572

PM7_Electronic_Energy_ev -42897.32336

PM7_Dipole_Debye 6.2806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.082

PM7_LUMO_Energy_ev -0.808

PM7_COSMO_Area_square_ang 390.23

PM7_COSMO_Volue_cubic_ang 476.05

PM7_Electron_Affinity_ev 0.808

PM7_Ionization_Energy_ev 8.082

PM7_Energy_Gap_ev 7.274

PM7_Global_Hardness_ev 3.637

PM7_Global_Softness_ev 0.27495188342040144

PM7_Chemical_Potential_ev -4.445

PM7_Electronigativity_ev 4.445

PM7_Back_Donation_Energy_ev -0.90925

PM7_Electrophilicity_ev 2.7162530932086884

OPENEYE_Name 1-[(12~{R},13~{S})-1,2-dimethoxy-12-methyl-13~{H}-[1,3]benzodioxolo[6,5-c]phenanthridin-13-yl]propan-2-one

SMILES c1cc-2c(c3c1cc4c(c3)OCO4)N(C(c5c2ccc(c5OC)OC)CC(=O)C)C

Canonical_SMILES COc1c(OC)ccc2c1[C@H](CC(=O)C)N(C)c1c2ccc2c1cc1OCOc1c2

InChI 1/C24H23NO5/c1-13(26)9-18-22-15(7-8-19(27-3)24(22)28-4)16-6-5-14-10-20-21(30-12-29-20)11-17(14)23(16)25(18)2/h5-8,10-11,18H,9,12H2,1-4H3

InChI_3D 1S/C24H23NO5/c1-13(26)9-18-22-15(7-8-19(27-3)24(22)28-4)16-6-5-14-10-20-21(30-12-29-20)11-17(14)23(16)25(18)2/h5-8,10-11,18H,9,12H2,1-4H3/t18-/m0/s1

AuxInfo 1/0/N:20,21,22,23,1,2,3,4,24,5,6,18,17,7,9,10,8,19,15,13,14,11,12,16,25,26,29,30,27,28/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;d6s7;s3;s2s9;d9;s8d10;s5;s6d13;s4;s11d15;;;s11;s17;;;;s17s19;s12s19s21;d17;s13s18;s14s18;s15s22;s16s23;s1;s2;s3;s4;s5;s6;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;/rC:;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;1.5,.866,0;2.5,-.866,0;1,0,0;1.5,-.866,0;-.5,-2.5981,0;0,-1.7321,0;0,-3.4641,0;1,-1.7321,0;2.5,.866,0;3,0,0;-1.5,-4.3301,0;-.5,-4.3301,0;3.5842,-4.4047,0;4.0827,1.2024,0;1,-3.4641,0;3.7578,-5.3895,0;3.25,-2.5981,0;-3,-5.1962,0;-.5,-6.0622,0;2.6445,-4.0626,0;1.5,-2.5981,0;4.3502,-3.7619,0;3.1691,1.6092,0;3.9781,.2079,0;-2,-5.1962,0;0,-5.1962,0;-.25,.433,0;-1,-.866,0;-1.75,-2.1651,0;-2.5,-3.4641,0;1.25,1.299,0;2.75,-1.299,0;4.2372,1.678,0;4.5718,1.0985,0;.9132,-3.9565,0;4.2502,-5.3026,0;3.2654,-5.4763,0;3.8446,-5.8819,0;3.25,-2.0981,0;3.25,-3.0981,0;3.75,-2.5981,0;-3,-4.6962,0;-3,-5.6962,0;-3.5,-5.1962,0;-.933,-5.8122,0;-.067,-6.3122,0;-.75,-6.4952,0;2.4735,-4.5325,0;2.8155,-3.5928,0;

Duplicates ChEBI31021_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31021_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31021_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31021_s0.sdf

Formula	C₂₄H₂₃NO₅
MW	405.45
InChIKey	VGTQLFWIJIABSU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	4.7877
PSA	57.23
MR	118.239
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.5181
PM7_Total_Energy_ev	-4918.95572
PM7_Electronic_Energy_ev	-42897.32336
PM7_Dipole_Debye	6.2806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.082
PM7_LUMO_Energy_ev	-0.808
PM7_COSMO_Area_square_ang	390.23
PM7_COSMO_Volue_cubic_ang	476.05
PM7_Electron_Affinity_ev	0.808
PM7_Ionization_Energy_ev	8.082
PM7_Energy_Gap_ev	7.274
PM7_Global_Hardness_ev	3.637
PM7_Global_Softness_ev	0.27495188342040144
PM7_Chemical_Potential_ev	-4.445
PM7_Electronigativity_ev	4.445
PM7_Back_Donation_Energy_ev	-0.90925
PM7_Electrophilicity_ev	2.7162530932086884
OPENEYE_Name	1-[(12~{R},13~{S})-1,2-dimethoxy-12-methyl-13~{H}-[1,3]benzodioxolo[6,5-c]phenanthridin-13-yl]propan-2-one
SMILES	c1cc-2c(c3c1cc4c(c3)OCO4)N(C(c5c2ccc(c5OC)OC)CC(=O)C)C
Canonical_SMILES	COc1c(OC)ccc2c1[C@H](CC(=O)C)N(C)c1c2ccc2c1cc1OCOc1c2
InChI	1/C24H23NO5/c1-13(26)9-18-22-15(7-8-19(27-3)24(22)28-4)16-6-5-14-10-20-21(30-12-29-20)11-17(14)23(16)25(18)2/h5-8,10-11,18H,9,12H2,1-4H3
InChI_3D	1S/C24H23NO5/c1-13(26)9-18-22-15(7-8-19(27-3)24(22)28-4)16-6-5-14-10-20-21(30-12-29-20)11-17(14)23(16)25(18)2/h5-8,10-11,18H,9,12H2,1-4H3/t18-/m0/s1
AuxInfo	1/0/N:20,21,22,23,1,2,3,4,24,5,6,18,17,7,9,10,8,19,15,13,14,11,12,16,25,26,29,30,27,28/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;d6s7;s3;s2s9;d9;s8d10;s5;s6d13;s4;s11d15;;;s11;s17;;;;s17s19;s12s19s21;d17;s13s18;s14s18;s15s22;s16s23;s1;s2;s3;s4;s5;s6;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;/rC:;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;1.5,.866,0;2.5,-.866,0;1,0,0;1.5,-.866,0;-.5,-2.5981,0;0,-1.7321,0;0,-3.4641,0;1,-1.7321,0;2.5,.866,0;3,0,0;-1.5,-4.3301,0;-.5,-4.3301,0;3.5842,-4.4047,0;4.0827,1.2024,0;1,-3.4641,0;3.7578,-5.3895,0;3.25,-2.5981,0;-3,-5.1962,0;-.5,-6.0622,0;2.6445,-4.0626,0;1.5,-2.5981,0;4.3502,-3.7619,0;3.1691,1.6092,0;3.9781,.2079,0;-2,-5.1962,0;0,-5.1962,0;-.25,.433,0;-1,-.866,0;-1.75,-2.1651,0;-2.5,-3.4641,0;1.25,1.299,0;2.75,-1.299,0;4.2372,1.678,0;4.5718,1.0985,0;.9132,-3.9565,0;4.2502,-5.3026,0;3.2654,-5.4763,0;3.8446,-5.8819,0;3.25,-2.0981,0;3.25,-3.0981,0;3.75,-2.5981,0;-3,-4.6962,0;-3,-5.6962,0;-3.5,-5.1962,0;-.933,-5.8122,0;-.067,-6.3122,0;-.75,-6.4952,0;2.4735,-4.5325,0;2.8155,-3.5928,0;
Duplicates	ChEBI31021_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31021_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31021_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31021_s0.sdf