CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI126_p0 (30)

Formula C₂₁H₂₁NO₆

MW 383.4

InChIKey JZUTXVTYJDCMDU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 2.8111

PSA 66.46

MR 103.385

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.43571

PM7_Total_Energy_ev -4818.24688

PM7_Electronic_Energy_ev -41228.75709

PM7_Dipole_Debye 4.16171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.709

PM7_LUMO_Energy_ev -0.622

PM7_COSMO_Area_square_ang 346.04

PM7_COSMO_Volue_cubic_ang 438.86

PM7_Electron_Affinity_ev 0.622

PM7_Ionization_Energy_ev 8.709

PM7_Energy_Gap_ev 8.087

PM7_Global_Hardness_ev 4.0435

PM7_Global_Softness_ev 0.24731049833065413

PM7_Chemical_Potential_ev -4.6655

PM7_Electronigativity_ev 4.6655

PM7_Back_Donation_Energy_ev -1.010875

PM7_Electrophilicity_ev 2.6915902374180782

OPENEYE_Name (3~{R})-6,7-dimethoxy-3-[(5~{R},6~{S})-6-methyl-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3~{H}-isobenzofuran-1-one

SMILES c1cc(c(c2c1C(OC2=O)C3c4cc5c(cc4CCN3C)OCO5)OC)OC

Canonical_SMILES COc1c(OC)ccc2c1C(=O)O[C@H]2[C@@H]1N(C)CCc2c1cc1OCOc1c2

InChI 1/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3

InChI_3D 1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19-/m1/s1

AuxInfo 1/0/N:19,20,21,1,2,14,15,3,4,16,7,6,8,11,9,10,5,17,18,12,13,22,23,27,28,24,25,26/rA:49cCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d5;d3;d4s7;s3;s4d9;s2;s5d11;s5;s7;s14;;s8;s6s17;;;;s15s17s19;d13;s9s16;s10s16;s13s18;s11s20;s12s21;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:.1812,-3.1573,0;-.5141,-3.8839,0;2.6012,.5067,0;2.6037,-1.5046,0;1.4316,-4.376,0;1.1552,-3.4075,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;3.4722,-1.0081,0;-.2381,-4.8511,0;.7332,-5.0917,0;2.438,-4.4125,0;.8679,.5078,0;;5.0234,-.5047,0;.8679,-1.5035,0;1.9909,-2.8456,0;-.8653,-1.5069,0;-.657,-6.5317,0;1.9769,-6.2972,0;0,-1.0057,0;2.9961,-5.2423,0;4.4313,.3108,0;4.4307,-1.3199,0;2.7837,-3.4665,0;-.9327,-5.5705,0;1.007,-6.0534,0;.044,-2.6765,0;-.9995,-3.7637,0;2.6005,1.0067,0;2.6029,-2.0046,0;.5458,.8902,0;1.19,.8902,0;-.4922,-.0878,0;-.1728,.4692,0;5.3951,-.1703,0;5.3949,-.8394,0;.5468,-1.8868,0;2.3387,-2.4864,0;-1.1159,-1.0743,0;-.6147,-1.9396,0;-1.298,-1.7575,0;-1.1376,-6.6696,0;-.1764,-6.3938,0;-.5191,-7.0123,0;2.0987,-5.8122,0;1.855,-6.7821,0;2.4618,-6.419,0;

Duplicates ChEBI126_p0;ChEBI33990_p0;ChEBI69919_p0;ChEBI95113_s0_p0;ChEBI114193_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI126_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI126_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI126_p0.sdf

Formula	C₂₁H₂₁NO₆
MW	383.4
InChIKey	JZUTXVTYJDCMDU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	2.8111
PSA	66.46
MR	103.385
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.43571
PM7_Total_Energy_ev	-4818.24688
PM7_Electronic_Energy_ev	-41228.75709
PM7_Dipole_Debye	4.16171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.709
PM7_LUMO_Energy_ev	-0.622
PM7_COSMO_Area_square_ang	346.04
PM7_COSMO_Volue_cubic_ang	438.86
PM7_Electron_Affinity_ev	0.622
PM7_Ionization_Energy_ev	8.709
PM7_Energy_Gap_ev	8.087
PM7_Global_Hardness_ev	4.0435
PM7_Global_Softness_ev	0.24731049833065413
PM7_Chemical_Potential_ev	-4.6655
PM7_Electronigativity_ev	4.6655
PM7_Back_Donation_Energy_ev	-1.010875
PM7_Electrophilicity_ev	2.6915902374180782
OPENEYE_Name	(3~{R})-6,7-dimethoxy-3-[(5~{R},6~{S})-6-methyl-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3~{H}-isobenzofuran-1-one
SMILES	c1cc(c(c2c1C(OC2=O)C3c4cc5c(cc4CCN3C)OCO5)OC)OC
Canonical_SMILES	COc1c(OC)ccc2c1C(=O)O[C@H]2[C@@H]1N(C)CCc2c1cc1OCOc1c2
InChI	1/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3
InChI_3D	1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19-/m1/s1
AuxInfo	1/0/N:19,20,21,1,2,14,15,3,4,16,7,6,8,11,9,10,5,17,18,12,13,22,23,27,28,24,25,26/rA:49cCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d5;d3;d4s7;s3;s4d9;s2;s5d11;s5;s7;s14;;s8;s6s17;;;;s15s17s19;d13;s9s16;s10s16;s13s18;s11s20;s12s21;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:.1812,-3.1573,0;-.5141,-3.8839,0;2.6012,.5067,0;2.6037,-1.5046,0;1.4316,-4.376,0;1.1552,-3.4075,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;3.4722,-1.0081,0;-.2381,-4.8511,0;.7332,-5.0917,0;2.438,-4.4125,0;.8679,.5078,0;;5.0234,-.5047,0;.8679,-1.5035,0;1.9909,-2.8456,0;-.8653,-1.5069,0;-.657,-6.5317,0;1.9769,-6.2972,0;0,-1.0057,0;2.9961,-5.2423,0;4.4313,.3108,0;4.4307,-1.3199,0;2.7837,-3.4665,0;-.9327,-5.5705,0;1.007,-6.0534,0;.044,-2.6765,0;-.9995,-3.7637,0;2.6005,1.0067,0;2.6029,-2.0046,0;.5458,.8902,0;1.19,.8902,0;-.4922,-.0878,0;-.1728,.4692,0;5.3951,-.1703,0;5.3949,-.8394,0;.5468,-1.8868,0;2.3387,-2.4864,0;-1.1159,-1.0743,0;-.6147,-1.9396,0;-1.298,-1.7575,0;-1.1376,-6.6696,0;-.1764,-6.3938,0;-.5191,-7.0123,0;2.0987,-5.8122,0;1.855,-6.7821,0;2.4618,-6.419,0;
Duplicates	ChEBI126_p0;ChEBI33990_p0;ChEBI69919_p0;ChEBI95113_s0_p0;ChEBI114193_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI126_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI126_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI126_p0.sdf