CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181072_s0_p7 (96773)

Formula C₁₇H₂₂NO₃

MW 288.37

InChIKey XPUOZJJNPJXFTD-XKDPIQLZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.66

logP 2.676

PSA 39.97

MR 86.0027

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.85114

PM7_Total_Energy_ev -3449.25323

PM7_Electronic_Energy_ev -26706.81788

PM7_Dipole_Debye 10.08015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.368

PM7_LUMO_Energy_ev -4.504

PM7_COSMO_Area_square_ang 305.56

PM7_COSMO_Volue_cubic_ang 357.68

PM7_Electron_Affinity_ev 4.504

PM7_Ionization_Energy_ev 11.368

PM7_Energy_Gap_ev 6.864

PM7_Global_Hardness_ev 3.432

PM7_Global_Softness_ev 0.2913752913752914

PM7_Chemical_Potential_ev -7.936

PM7_Electronigativity_ev 7.936

PM7_Back_Donation_Energy_ev -0.858

PM7_Electrophilicity_ev 9.175421911421912

OPENEYE_Name (1~{R},3~{a}~{R})-3~{a}-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5-tetrahydro-1~{H}-indol-1-ium-6-one

SMILES c1cc(c(cc1C23C(=CC(=O)CC2)[NH+](CC3)C)OC)OC

Canonical_SMILES COc1ccc(cc1OC)[C@@]12CCC(=O)C=C2[NH+](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/p+1/fC17H22NO3/h18H/q+1

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/p+1/t17-/m1/s1

AuxInfo 1/1/N:15,16,17,1,2,10,11,12,13,3,7,4,9,5,6,8,14,18,19,20,21/F:m/rA:43cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;1.9821,2.9156,0;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;1.5253,2.7123,0;2.4388,3.119,0;1.7787,3.3724,0;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;3.1268,1.5669,0;

Duplicates ChEBI181072_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181072_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181072_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181072_s0_p7.sdf

Formula	C₁₇H₂₂NO₃
MW	288.37
InChIKey	XPUOZJJNPJXFTD-XKDPIQLZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.66
logP	2.676
PSA	39.97
MR	86.0027
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.85114
PM7_Total_Energy_ev	-3449.25323
PM7_Electronic_Energy_ev	-26706.81788
PM7_Dipole_Debye	10.08015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.368
PM7_LUMO_Energy_ev	-4.504
PM7_COSMO_Area_square_ang	305.56
PM7_COSMO_Volue_cubic_ang	357.68
PM7_Electron_Affinity_ev	4.504
PM7_Ionization_Energy_ev	11.368
PM7_Energy_Gap_ev	6.864
PM7_Global_Hardness_ev	3.432
PM7_Global_Softness_ev	0.2913752913752914
PM7_Chemical_Potential_ev	-7.936
PM7_Electronigativity_ev	7.936
PM7_Back_Donation_Energy_ev	-0.858
PM7_Electrophilicity_ev	9.175421911421912
OPENEYE_Name	(1~{R},3~{a}~{R})-3~{a}-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5-tetrahydro-1~{H}-indol-1-ium-6-one
SMILES	c1cc(c(cc1C23C(=CC(=O)CC2)[NH+](CC3)C)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)[C@@]12CCC(=O)C=C2[NH+](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/p+1/fC17H22NO3/h18H/q+1
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/p+1/t17-/m1/s1
AuxInfo	1/1/N:15,16,17,1,2,10,11,12,13,3,7,4,9,5,6,8,14,18,19,20,21/F:m/rA:43cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;1.9821,2.9156,0;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;1.5253,2.7123,0;2.4388,3.119,0;1.7787,3.3724,0;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;3.1268,1.5669,0;
Duplicates	ChEBI181072_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181072_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181072_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181072_s0_p7.sdf