CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181298_s0_p7 (96903)

Formula C₁₇H₂₆NO₄

MW 308.4

InChIKey YOXGNJRAWXKDHZ-XOQXCGQFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 2.512

PSA 52.36

MR 89.3995

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.84127

PM7_Total_Energy_ev -3799.78252

PM7_Electronic_Energy_ev -31011.68596

PM7_Dipole_Debye 6.58147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.626

PM7_LUMO_Energy_ev -3.182

PM7_COSMO_Area_square_ang 323.6

PM7_COSMO_Volue_cubic_ang 379.41

PM7_Electron_Affinity_ev 3.182

PM7_Ionization_Energy_ev 11.626

PM7_Energy_Gap_ev 8.444

PM7_Global_Hardness_ev 4.222

PM7_Global_Softness_ev 0.23685457129322596

PM7_Chemical_Potential_ev -7.404

PM7_Electronigativity_ev 7.404

PM7_Back_Donation_Energy_ev -1.0555

PM7_Electrophilicity_ev 6.492090952155377

OPENEYE_Name (2~{S})-1-[(5~{S},6~{S})-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-methyl-butan-2-ol

SMILES c1c2c(c(c3c1OCO3)OC)C([NH+](CC2)C)CC(C(C)C)O

Canonical_SMILES COc1c2OCOc2cc2c1[C@H](C[C@@H](C(C)C)O)[N@H+](CC2)C

InChI 1/C17H25NO4/c1-10(2)13(19)8-12-15-11(5-6-18(12)3)7-14-16(17(15)20-4)22-9-21-14/h7,10,12-13,19H,5-6,8-9H2,1-4H3/p+1/fC17H26NO4/h18H/q+1

InChI_3D 1S/C17H25NO4/c1-10(2)13(19)8-12-15-11(5-6-18(12)3)7-14-16(17(15)20-4)22-9-21-14/h7,10,12-13,19H,5-6,8-9H2,1-4H3/p+1/t12-,13-/m0/s1

AuxInfo 1/1/N:11,12,13,14,7,8,1,15,9,16,2,10,17,4,3,5,6,18,21,22,19,20/E:(1,2)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d4;d3s5;s2;s7;;s3;;;;;s10;s11s12;s15s16;s8s10s13;s4s9;s5s9;s17;s6s14;s1;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s21;s18;/rC:2.6012,.5067,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;3.4722,-1.0081,0;2.6037,-1.5046,0;.8679,.5078,0;;5.0234,-.5047,0;.8679,-1.5035,0;.6175,-4.3208,0;2.0262,-4.446,0;-1.7237,-.7034,0;3.4675,-3.0059,0;1.5096,-2.2704,0;1.3844,-3.6791,0;.7427,-2.9122,0;0,-1.0057,0;4.4313,.3108,0;4.4307,-1.3199,0;-.0242,-3.5539,0;2.6022,-2.5046,0;2.6005,1.0067,0;.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;.2966,-3.9374,0;.9384,-4.7043,0;.234,-4.6417,0;1.6427,-4.7669,0;2.4096,-4.1252,0;2.347,-4.8295,0;-1.8101,-1.1959,0;-1.6373,-.211,0;-2.2162,-.6171,0;3.7181,-2.5733,0;3.2168,-3.4385,0;3.9001,-3.2566,0;1.8305,-2.6539,0;1.8931,-1.9496,0;1.7679,-3.3582,0;.4218,-2.5287,0;-.4938,-3.3822,0;-.1701,-1.4759,0;

Duplicates ChEBI181298_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181298_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181298_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181298_s0_p7.sdf

Formula	C₁₇H₂₆NO₄
MW	308.4
InChIKey	YOXGNJRAWXKDHZ-XOQXCGQFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	2.512
PSA	52.36
MR	89.3995
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.84127
PM7_Total_Energy_ev	-3799.78252
PM7_Electronic_Energy_ev	-31011.68596
PM7_Dipole_Debye	6.58147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.626
PM7_LUMO_Energy_ev	-3.182
PM7_COSMO_Area_square_ang	323.6
PM7_COSMO_Volue_cubic_ang	379.41
PM7_Electron_Affinity_ev	3.182
PM7_Ionization_Energy_ev	11.626
PM7_Energy_Gap_ev	8.444
PM7_Global_Hardness_ev	4.222
PM7_Global_Softness_ev	0.23685457129322596
PM7_Chemical_Potential_ev	-7.404
PM7_Electronigativity_ev	7.404
PM7_Back_Donation_Energy_ev	-1.0555
PM7_Electrophilicity_ev	6.492090952155377
OPENEYE_Name	(2~{S})-1-[(5~{S},6~{S})-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-methyl-butan-2-ol
SMILES	c1c2c(c(c3c1OCO3)OC)C([NH+](CC2)C)CC(C(C)C)O
Canonical_SMILES	COc1c2OCOc2cc2c1[C@H](C[C@@H](C(C)C)O)[N@H+](CC2)C
InChI	1/C17H25NO4/c1-10(2)13(19)8-12-15-11(5-6-18(12)3)7-14-16(17(15)20-4)22-9-21-14/h7,10,12-13,19H,5-6,8-9H2,1-4H3/p+1/fC17H26NO4/h18H/q+1
InChI_3D	1S/C17H25NO4/c1-10(2)13(19)8-12-15-11(5-6-18(12)3)7-14-16(17(15)20-4)22-9-21-14/h7,10,12-13,19H,5-6,8-9H2,1-4H3/p+1/t12-,13-/m0/s1
AuxInfo	1/1/N:11,12,13,14,7,8,1,15,9,16,2,10,17,4,3,5,6,18,21,22,19,20/E:(1,2)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d4;d3s5;s2;s7;;s3;;;;;s10;s11s12;s15s16;s8s10s13;s4s9;s5s9;s17;s6s14;s1;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s21;s18;/rC:2.6012,.5067,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;3.4722,-1.0081,0;2.6037,-1.5046,0;.8679,.5078,0;;5.0234,-.5047,0;.8679,-1.5035,0;.6175,-4.3208,0;2.0262,-4.446,0;-1.7237,-.7034,0;3.4675,-3.0059,0;1.5096,-2.2704,0;1.3844,-3.6791,0;.7427,-2.9122,0;0,-1.0057,0;4.4313,.3108,0;4.4307,-1.3199,0;-.0242,-3.5539,0;2.6022,-2.5046,0;2.6005,1.0067,0;.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;.2966,-3.9374,0;.9384,-4.7043,0;.234,-4.6417,0;1.6427,-4.7669,0;2.4096,-4.1252,0;2.347,-4.8295,0;-1.8101,-1.1959,0;-1.6373,-.211,0;-2.2162,-.6171,0;3.7181,-2.5733,0;3.2168,-3.4385,0;3.9001,-3.2566,0;1.8305,-2.6539,0;1.8931,-1.9496,0;1.7679,-3.3582,0;.4218,-2.5287,0;-.4938,-3.3822,0;-.1701,-1.4759,0;
Duplicates	ChEBI181298_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181298_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181298_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181298_s0_p7.sdf