CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181072_s0_p0 (96772)

Formula C₁₇H₂₁NO₃

MW 287.36

InChIKey XPUOZJJNPJXFTD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 2.4618

PSA 38.77

MR 85.04

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.56486

PM7_Total_Energy_ev -3442.54207

PM7_Electronic_Energy_ev -26243.19302

PM7_Dipole_Debye 6.70873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.357

PM7_LUMO_Energy_ev 0.097

PM7_COSMO_Area_square_ang 303.42

PM7_COSMO_Volue_cubic_ang 354.85

PM7_Electron_Affinity_ev -0.097

PM7_Ionization_Energy_ev 8.357

PM7_Energy_Gap_ev 8.454

PM7_Global_Hardness_ev 4.227

PM7_Global_Softness_ev 0.2365744026496333

PM7_Chemical_Potential_ev -4.13

PM7_Electronigativity_ev 4.13

PM7_Back_Donation_Energy_ev -1.05675

PM7_Electrophilicity_ev 2.0176129642772653

OPENEYE_Name (3~{a}~{R})-3~{a}-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5-tetrahydroindol-6-one

SMILES c1cc(c(cc1C23C(=CC(=O)CC2)N(CC3)C)OC)OC

Canonical_SMILES COc1ccc(cc1OC)[C@@]12CCC(=O)C=C2N(CC1)C

InChI 1/C17H21NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10-11H,6-9H2,1-3H3

InChI_3D 1S/C17H21NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10-11H,6-9H2,1-3H3/t17-/m1/s1

AuxInfo 1/0/N:15,16,17,1,2,10,11,12,13,3,7,4,9,5,6,8,14,18,19,20,21/rA:42cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;s9;s10;;s12;s4s8s11s12;;;;s8s13s15;d9;s5s16;s6s17;s1;s2;s3;s7;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:2.8276,-2.1519,0;2.9344,-3.1462,0;1.1019,-2.3324,0;1.9154,-1.742,0;2.1209,-3.7366,0;1.2005,-3.3327,0;.868,1.5138,0;1.736,1.0058,0;0,1.0058,0;;.868,-.4978,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;3.0028,2.268,0;3.1423,-5.1354,0;.4951,-4.9146,0;2.6938,1.3169,0;-.8675,1.5032,0;2.2278,-4.7308,0;.3911,-3.92,0;3.2323,-1.8582,0;3.3914,-3.3492,0;.6458,-2.1274,0;.868,2.0138,0;-.1701,-.4702,0;-.4925,.0863,0;1.1888,-.8814,0;.5468,-.881,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;2.94,-5.5927,0;3.5996,-5.3377,0;3.3446,-4.6781,0;.9924,-4.8626,0;-.0022,-4.9666,0;.5471,-5.4119,0;

Duplicates ChEBI181072_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181072_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181072_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181072_s0_p0.sdf

Formula	C₁₇H₂₁NO₃
MW	287.36
InChIKey	XPUOZJJNPJXFTD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	2.4618
PSA	38.77
MR	85.04
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.56486
PM7_Total_Energy_ev	-3442.54207
PM7_Electronic_Energy_ev	-26243.19302
PM7_Dipole_Debye	6.70873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.357
PM7_LUMO_Energy_ev	0.097
PM7_COSMO_Area_square_ang	303.42
PM7_COSMO_Volue_cubic_ang	354.85
PM7_Electron_Affinity_ev	-0.097
PM7_Ionization_Energy_ev	8.357
PM7_Energy_Gap_ev	8.454
PM7_Global_Hardness_ev	4.227
PM7_Global_Softness_ev	0.2365744026496333
PM7_Chemical_Potential_ev	-4.13
PM7_Electronigativity_ev	4.13
PM7_Back_Donation_Energy_ev	-1.05675
PM7_Electrophilicity_ev	2.0176129642772653
OPENEYE_Name	(3~{a}~{R})-3~{a}-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5-tetrahydroindol-6-one
SMILES	c1cc(c(cc1C23C(=CC(=O)CC2)N(CC3)C)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)[C@@]12CCC(=O)C=C2N(CC1)C
InChI	1/C17H21NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10-11H,6-9H2,1-3H3
InChI_3D	1S/C17H21NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10-11H,6-9H2,1-3H3/t17-/m1/s1
AuxInfo	1/0/N:15,16,17,1,2,10,11,12,13,3,7,4,9,5,6,8,14,18,19,20,21/rA:42cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;s9;s10;;s12;s4s8s11s12;;;;s8s13s15;d9;s5s16;s6s17;s1;s2;s3;s7;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:2.8276,-2.1519,0;2.9344,-3.1462,0;1.1019,-2.3324,0;1.9154,-1.742,0;2.1209,-3.7366,0;1.2005,-3.3327,0;.868,1.5138,0;1.736,1.0058,0;0,1.0058,0;;.868,-.4978,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;3.0028,2.268,0;3.1423,-5.1354,0;.4951,-4.9146,0;2.6938,1.3169,0;-.8675,1.5032,0;2.2278,-4.7308,0;.3911,-3.92,0;3.2323,-1.8582,0;3.3914,-3.3492,0;.6458,-2.1274,0;.868,2.0138,0;-.1701,-.4702,0;-.4925,.0863,0;1.1888,-.8814,0;.5468,-.881,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;2.94,-5.5927,0;3.5996,-5.3377,0;3.3446,-4.6781,0;.9924,-4.8626,0;-.0022,-4.9666,0;.5471,-5.4119,0;
Duplicates	ChEBI181072_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181072_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181072_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181072_s0_p0.sdf