CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI126_p7 (31)

Formula C₂₁H₂₂NO₆

MW 384.41

InChIKey JZUTXVTYJDCMDU-UCVNVUBDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 3.0253

PSA 67.66

MR 104.347

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.75518

PM7_Total_Energy_ev -4825.2271

PM7_Electronic_Energy_ev -41635.4841

PM7_Dipole_Debye 13.52532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.796

PM7_LUMO_Energy_ev -4.003

PM7_COSMO_Area_square_ang 348.95

PM7_COSMO_Volue_cubic_ang 443.86

PM7_Electron_Affinity_ev 4.003

PM7_Ionization_Energy_ev 11.796

PM7_Energy_Gap_ev 7.793

PM7_Global_Hardness_ev 3.8965

PM7_Global_Softness_ev 0.25664057487488773

PM7_Chemical_Potential_ev -7.8995

PM7_Electronigativity_ev 7.8995

PM7_Back_Donation_Energy_ev -0.974125

PM7_Electrophilicity_ev 8.007455440780188

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

SMILES c1cc(c(c2c1C(OC2=O)C3c4cc5c(cc4CC[NH+]3C)OCO5)OC)OC

Canonical_SMILES COc1c(OC)ccc2c1C(=O)O[C@H]2[C@@H]1[N@@H+](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/p+1/fC21H22NO6/h22H/q+1

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/p+1/t18-,19-/m1/s1

AuxInfo 1/1/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/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:3.2921,-2.7123,0;3.933,-3.4873,0;2.6012,.5067,0;2.6037,-1.5046,0;1.9567,-3.8372,0;2.3025,-2.8913,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;3.4722,-1.0081,0;3.5877,-4.432,0;2.6015,-4.6016,0;.9503,-3.8008,0;.8679,.5078,0;;5.0234,-.5047,0;.8679,-1.5035,0;1.5096,-2.2704,0;-1.7237,-.7034,0;3.8837,-6.1385,0;1.2738,-5.7139,0;0,-1.0057,0;.3336,-4.588,0;4.4313,.3108,0;4.4307,-1.3199,0;.674,-2.8323,0;4.2283,-5.1998,0;2.2587,-5.5411,0;3.4637,-2.2427,0;4.4257,-3.4026,0;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;1.8574,-1.9112,0;-1.8101,-1.1959,0;-2.2162,-.6171,0;-1.6373,-.211,0;4.3531,-6.3108,0;3.4144,-5.9662,0;3.7114,-6.6079,0;1.1873,-5.2214,0;1.3602,-6.2064,0;.7813,-5.8004,0;-.1701,-1.4759,0;

Duplicates ChEBI126_p7;ChEBI33990_p7;ChEBI69919_p7;ChEBI95113_s0_p7;ChEBI114193_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI126_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI126_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI126_p7.sdf

Formula	C₂₁H₂₂NO₆
MW	384.41
InChIKey	JZUTXVTYJDCMDU-UCVNVUBDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	3.0253
PSA	67.66
MR	104.347
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.75518
PM7_Total_Energy_ev	-4825.2271
PM7_Electronic_Energy_ev	-41635.4841
PM7_Dipole_Debye	13.52532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.796
PM7_LUMO_Energy_ev	-4.003
PM7_COSMO_Area_square_ang	348.95
PM7_COSMO_Volue_cubic_ang	443.86
PM7_Electron_Affinity_ev	4.003
PM7_Ionization_Energy_ev	11.796
PM7_Energy_Gap_ev	7.793
PM7_Global_Hardness_ev	3.8965
PM7_Global_Softness_ev	0.25664057487488773
PM7_Chemical_Potential_ev	-7.8995
PM7_Electronigativity_ev	7.8995
PM7_Back_Donation_Energy_ev	-0.974125
PM7_Electrophilicity_ev	8.007455440780188
OPENEYE_Name	(3~{R})-6,7-dimethoxy-3-[(5~{R},6~{S})-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3~{H}-isobenzofuran-1-one
SMILES	c1cc(c(c2c1C(OC2=O)C3c4cc5c(cc4CC[NH+]3C)OCO5)OC)OC
Canonical_SMILES	COc1c(OC)ccc2c1C(=O)O[C@H]2[C@@H]1[N@@H+](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/p+1/fC21H22NO6/h22H/q+1
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/p+1/t18-,19-/m1/s1
AuxInfo	1/1/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/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:3.2921,-2.7123,0;3.933,-3.4873,0;2.6012,.5067,0;2.6037,-1.5046,0;1.9567,-3.8372,0;2.3025,-2.8913,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;3.4722,-1.0081,0;3.5877,-4.432,0;2.6015,-4.6016,0;.9503,-3.8008,0;.8679,.5078,0;;5.0234,-.5047,0;.8679,-1.5035,0;1.5096,-2.2704,0;-1.7237,-.7034,0;3.8837,-6.1385,0;1.2738,-5.7139,0;0,-1.0057,0;.3336,-4.588,0;4.4313,.3108,0;4.4307,-1.3199,0;.674,-2.8323,0;4.2283,-5.1998,0;2.2587,-5.5411,0;3.4637,-2.2427,0;4.4257,-3.4026,0;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;1.8574,-1.9112,0;-1.8101,-1.1959,0;-2.2162,-.6171,0;-1.6373,-.211,0;4.3531,-6.3108,0;3.4144,-5.9662,0;3.7114,-6.6079,0;1.1873,-5.2214,0;1.3602,-6.2064,0;.7813,-5.8004,0;-.1701,-1.4759,0;
Duplicates	ChEBI126_p7;ChEBI33990_p7;ChEBI69919_p7;ChEBI95113_s0_p7;ChEBI114193_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI126_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI126_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI126_p7.sdf