CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181081 (96776)

Formula C₁₉H₂₂ClNO₃

MW 347.84

InChIKey YMYIMKIYRMUBDY-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 3.5511

PSA 62.32

MR 96.2885

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.87277

PM7_Total_Energy_ev -3971.26

PM7_Electronic_Energy_ev -33074.7543

PM7_Dipole_Debye 3.75223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.014

PM7_LUMO_Energy_ev -0.655

PM7_COSMO_Area_square_ang 328.92

PM7_COSMO_Volue_cubic_ang 404.25

PM7_Electron_Affinity_ev 0.655

PM7_Ionization_Energy_ev 9.014

PM7_Energy_Gap_ev 8.359

PM7_Global_Hardness_ev 4.1795

PM7_Global_Softness_ev 0.23926306974518483

PM7_Chemical_Potential_ev -4.8345

PM7_Electronigativity_ev 4.8345

PM7_Back_Donation_Energy_ev -1.044875

PM7_Electrophilicity_ev 2.796074919248714

OPENEYE_Name (6~{a}~{S},9~{R},10~{R},10~{a}~{S})-10-chloro-9-hydroxy-6,6,9-trimethyl-6~{a},7,8,10,10~{a},12-hexahydroisochromeno[4,3-c]quinolin-11-one

SMILES c1ccc2c(c1)c3c(c(=O)[nH]2)C4C(CCC(C4Cl)(C)O)C(O3)(C)C

Canonical_SMILES Cl[C@@H]1[C@@H]2c3c(=O)[nH]c4c(c3OC([C@H]2CC[C@@]1(C)O)(C)C)cccc4

InChI 1/C19H22ClNO3/c1-18(2)11-8-9-19(3,23)16(20)13(11)14-15(24-18)10-6-4-5-7-12(10)21-17(14)22/h4-7,11,13,16,23H,8-9H2,1-3H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H22ClNO3/c1-18(2)11-8-9-19(3,23)16(20)13(11)14-15(24-18)10-6-4-5-7-12(10)21-17(14)22/h4-7,11,13,16,23H,8-9H2,1-3H3,(H,21,22)/t11-,13-,16+,19+/m0/s1

AuxInfo 1/1/N:18,19,17,1,2,3,4,10,11,5,13,6,12,8,7,14,9,16,15,24,20,21,23,22/E:(1,2)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;;s10;s8;s10s12;s12;s11s14;s13;s15;s16;s16;s6s9;d9;s7s16;s15;s14;s1;s2;s3;s4;s10;s10;s11;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s23;/rC:.0014,1.016,0;;.8755,1.5228,0;.8777,-.5071,0;1.7541,1.0205,0;1.755,.0051,0;2.6265,1.5291,0;3.5013,1.0306,0;3.5115,.0098,0;5.2235,3.0515,0;6.0953,2.5587,0;4.3646,1.54,0;4.3609,2.5455,0;5.2358,1.0428,0;6.1038,1.5495,0;3.4803,3.0415,0;7.0873,1.7302,0;2.3407,4.3696,0;4.1148,3.8145,0;2.6335,-.4996,0;4.3805,-.4849,0;2.6175,2.5304,0;6.7122,-.0913,0;4.5968,.2736,0;-.4317,1.2659,0;-.4332,-.2496,0;.874,2.0228,0;.8788,-1.0071,0;4.8992,3.4321,0;5.5417,3.4372,0;6.2621,3.03,0;6.5884,2.4761,0;3.93,1.7871,0;4.7952,2.2978,0;5.5591,.6613,0;7.1777,1.2385,0;6.997,2.222,0;7.5791,1.8206,0;1.9613,4.044,0;2.7202,4.6952,0;2.0151,4.7491,0;3.7283,4.1317,0;4.5012,3.4972,0;4.432,4.2009,0;2.6346,-.9996,0;7.2051,-.1752,0;

Duplicates ChEBI181081

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181081.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181081.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181081.sdf

Formula	C₁₉H₂₂ClNO₃
MW	347.84
InChIKey	YMYIMKIYRMUBDY-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	3.5511
PSA	62.32
MR	96.2885
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.87277
PM7_Total_Energy_ev	-3971.26
PM7_Electronic_Energy_ev	-33074.7543
PM7_Dipole_Debye	3.75223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.014
PM7_LUMO_Energy_ev	-0.655
PM7_COSMO_Area_square_ang	328.92
PM7_COSMO_Volue_cubic_ang	404.25
PM7_Electron_Affinity_ev	0.655
PM7_Ionization_Energy_ev	9.014
PM7_Energy_Gap_ev	8.359
PM7_Global_Hardness_ev	4.1795
PM7_Global_Softness_ev	0.23926306974518483
PM7_Chemical_Potential_ev	-4.8345
PM7_Electronigativity_ev	4.8345
PM7_Back_Donation_Energy_ev	-1.044875
PM7_Electrophilicity_ev	2.796074919248714
OPENEYE_Name	(6~{a}~{S},9~{R},10~{R},10~{a}~{S})-10-chloro-9-hydroxy-6,6,9-trimethyl-6~{a},7,8,10,10~{a},12-hexahydroisochromeno[4,3-c]quinolin-11-one
SMILES	c1ccc2c(c1)c3c(c(=O)[nH]2)C4C(CCC(C4Cl)(C)O)C(O3)(C)C
Canonical_SMILES	Cl[C@@H]1[C@@H]2c3c(=O)[nH]c4c(c3OC([C@H]2CC[C@@]1(C)O)(C)C)cccc4
InChI	1/C19H22ClNO3/c1-18(2)11-8-9-19(3,23)16(20)13(11)14-15(24-18)10-6-4-5-7-12(10)21-17(14)22/h4-7,11,13,16,23H,8-9H2,1-3H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H22ClNO3/c1-18(2)11-8-9-19(3,23)16(20)13(11)14-15(24-18)10-6-4-5-7-12(10)21-17(14)22/h4-7,11,13,16,23H,8-9H2,1-3H3,(H,21,22)/t11-,13-,16+,19+/m0/s1
AuxInfo	1/1/N:18,19,17,1,2,3,4,10,11,5,13,6,12,8,7,14,9,16,15,24,20,21,23,22/E:(1,2)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;s8;;s10;s8;s10s12;s12;s11s14;s13;s15;s16;s16;s6s9;d9;s7s16;s15;s14;s1;s2;s3;s4;s10;s10;s11;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s23;/rC:.0014,1.016,0;;.8755,1.5228,0;.8777,-.5071,0;1.7541,1.0205,0;1.755,.0051,0;2.6265,1.5291,0;3.5013,1.0306,0;3.5115,.0098,0;5.2235,3.0515,0;6.0953,2.5587,0;4.3646,1.54,0;4.3609,2.5455,0;5.2358,1.0428,0;6.1038,1.5495,0;3.4803,3.0415,0;7.0873,1.7302,0;2.3407,4.3696,0;4.1148,3.8145,0;2.6335,-.4996,0;4.3805,-.4849,0;2.6175,2.5304,0;6.7122,-.0913,0;4.5968,.2736,0;-.4317,1.2659,0;-.4332,-.2496,0;.874,2.0228,0;.8788,-1.0071,0;4.8992,3.4321,0;5.5417,3.4372,0;6.2621,3.03,0;6.5884,2.4761,0;3.93,1.7871,0;4.7952,2.2978,0;5.5591,.6613,0;7.1777,1.2385,0;6.997,2.222,0;7.5791,1.8206,0;1.9613,4.044,0;2.7202,4.6952,0;2.0151,4.7491,0;3.7283,4.1317,0;4.5012,3.4972,0;4.432,4.2009,0;2.6346,-.9996,0;7.2051,-.1752,0;
Duplicates	ChEBI181081
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181081.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181081.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181081.sdf