CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181298_s0_p0 (96902)

Formula C₁₇H₂₅NO₄

MW 307.39

InChIKey YOXGNJRAWXKDHZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 2.2978

PSA 51.16

MR 88.4368

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.05311

PM7_Total_Energy_ev -3792.03978

PM7_Electronic_Energy_ev -30551.19731

PM7_Dipole_Debye 4.34398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.742

PM7_LUMO_Energy_ev 0.046

PM7_COSMO_Area_square_ang 318.76

PM7_COSMO_Volue_cubic_ang 376.36

PM7_Electron_Affinity_ev -0.046

PM7_Ionization_Energy_ev 8.742

PM7_Energy_Gap_ev 8.788

PM7_Global_Hardness_ev 4.394

PM7_Global_Softness_ev 0.2275830678197542

PM7_Chemical_Potential_ev -4.348

PM7_Electronigativity_ev 4.348

PM7_Back_Donation_Energy_ev -1.0985

PM7_Electrophilicity_ev 2.151240782885753

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

SMILES c1c2c(c(c3c1OCO3)OC)C(N(CC2)C)CC(C(C)C)O

Canonical_SMILES COc1c2c(CCN([C@H]2C[C@@H](C(C)C)O)C)cc2c1OCO2

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

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/t12-,13-/m0/s1

AuxInfo 1/0/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)/rA:47cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.7912,-4.1956,0;-.8653,-1.5069,0;3.4675,-3.0059,0;1.5096,-2.2704,0;-.0242,-3.5539,0;.7427,-2.9122,0;0,-1.0057,0;4.4313,.3108,0;4.4307,-1.3199,0;1.3844,-3.6791,0;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;.234,-4.6417,0;1.001,-4,0;.9384,-4.7043,0;-1.112,-3.8122,0;-.4703,-4.5791,0;-1.1746,-4.5165,0;-.6147,-1.9396,0;-1.1159,-1.0743,0;-1.298,-1.7575,0;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;-.3451,-3.1704,0;.4218,-2.5287,0;1.877,-3.5929,0;

Duplicates ChEBI181298_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181298_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181298_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181298_s0_p0.sdf

Formula	C₁₇H₂₅NO₄
MW	307.39
InChIKey	YOXGNJRAWXKDHZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	2.2978
PSA	51.16
MR	88.4368
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.05311
PM7_Total_Energy_ev	-3792.03978
PM7_Electronic_Energy_ev	-30551.19731
PM7_Dipole_Debye	4.34398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.742
PM7_LUMO_Energy_ev	0.046
PM7_COSMO_Area_square_ang	318.76
PM7_COSMO_Volue_cubic_ang	376.36
PM7_Electron_Affinity_ev	-0.046
PM7_Ionization_Energy_ev	8.742
PM7_Energy_Gap_ev	8.788
PM7_Global_Hardness_ev	4.394
PM7_Global_Softness_ev	0.2275830678197542
PM7_Chemical_Potential_ev	-4.348
PM7_Electronigativity_ev	4.348
PM7_Back_Donation_Energy_ev	-1.0985
PM7_Electrophilicity_ev	2.151240782885753
OPENEYE_Name	(2~{S})-1-[(5~{S},6~{S})-4-methoxy-6-methyl-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3-methyl-butan-2-ol
SMILES	c1c2c(c(c3c1OCO3)OC)C(N(CC2)C)CC(C(C)C)O
Canonical_SMILES	COc1c2c(CCN([C@H]2C[C@@H](C(C)C)O)C)cc2c1OCO2
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
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/t12-,13-/m0/s1
AuxInfo	1/0/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)/rA:47cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-.7912,-4.1956,0;-.8653,-1.5069,0;3.4675,-3.0059,0;1.5096,-2.2704,0;-.0242,-3.5539,0;.7427,-2.9122,0;0,-1.0057,0;4.4313,.3108,0;4.4307,-1.3199,0;1.3844,-3.6791,0;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;.234,-4.6417,0;1.001,-4,0;.9384,-4.7043,0;-1.112,-3.8122,0;-.4703,-4.5791,0;-1.1746,-4.5165,0;-.6147,-1.9396,0;-1.1159,-1.0743,0;-1.298,-1.7575,0;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;-.3451,-3.1704,0;.4218,-2.5287,0;1.877,-3.5929,0;
Duplicates	ChEBI181298_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181298_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181298_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181298_s0_p0.sdf