CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181740_s0_p7_t0 (97169)

Formula C₂₃H₃₀NO₅

MW 400.49

InChIKey WDMPTRNBGBEFTI-CYHZXWARNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 2.6711

PSA 108.28

MR 112.194

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.13428

PM7_Total_Energy_ev -4894.11491

PM7_Electronic_Energy_ev -44502.785

PM7_Dipole_Debye 18.20749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.641

PM7_LUMO_Energy_ev 1.111

PM7_COSMO_Area_square_ang 383.93

PM7_COSMO_Volue_cubic_ang 493.01

PM7_Electron_Affinity_ev -1.111

PM7_Ionization_Energy_ev 5.641

PM7_Energy_Gap_ev 6.752

PM7_Global_Hardness_ev 3.376

PM7_Global_Softness_ev 0.2962085308056872

PM7_Chemical_Potential_ev -2.265

PM7_Electronigativity_ev 2.265

PM7_Back_Donation_Energy_ev -0.844

PM7_Electrophilicity_ev 0.7598082049763033

OPENEYE_Name 2-[[5-[[(1~{S},2~{R},4~{a}~{R},8~{a}~{S})-1,2,4~{a},5-tetramethyl-2,3,4,7,8,8~{a}-hexahydronaphthalen-1-yl]methyl]-6-oxido-3,4-dioxo-cyclohexa-1,5-dien-1-yl]ammonio]acetate

SMILES C1=C(C(=C(C(=O)C1=O)CC2(C3CCC=C(C3(CCC2C)C)C)C)[O-])[NH2+]CC(=O)[O-]

Canonical_SMILES OC(=O)C[NH2+]C1=CC(=O)C(=O)C(=C1O)C[C@@]1(C)[C@H](C)CC[C@@]2([C@H]1CCC=C2C)C

InChI 1/C23H31NO5/c1-13-6-5-7-18-22(13,3)9-8-14(2)23(18,4)11-15-20(28)16(24-12-19(26)27)10-17(25)21(15)29/h6,10,14,18,24,28H,5,7-9,11-12H2,1-4H3,(H,26,27)/p-1/fC23H30NO5/h28h,24H/q-1

InChI_3D 1S/C23H31NO5/c1-13-6-5-7-18-22(13,3)9-8-14(2)23(18,4)11-15-20(28)16(24-12-19(26)27)10-17(25)21(15)29/h6,10,14,18,24,28H,5,7-9,11-12H2,1-4H3,(H,26,27)/p+1/t14-,18-,22+,23+/m1/s1

AuxInfo 1/1/N:18,19,20,21,10,2,11,12,13,1,22,23,6,15,3,4,7,14,9,5,8,16,17,24,25,27,29,28,26/E:(26,27)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d3s4;d2;s1;s3s7;;s2;s10;;s12;s11;s12;s6s13s14;s14s15;s6;s15;s16;s17;s3s17;s9;s4s23;d7;d8;d9;s5;s9;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;/rC:5.6453,5.1655,0;;4.3656,3.6217,0;4.6592,5.3318,0;4.0176,4.5648,0;.8679,-.4978,0;5.9933,4.2224,0;5.3553,3.4458,0;3.6205,8.1463,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;1.7358,1.0057,0;3.4735,1.0079,0;1.7371,0,0;2.6012,1.5124,0;.8676,-1.4978,0;5.1971,.7051,0;.8716,.5009,0;1.9555,2.276,0;3.724,2.8547,0;3.9668,7.2081,0;4.313,6.27,0;6.9794,4.0561,0;5.7015,2.5076,0;4.2599,8.9152,0;3.0323,4.7354,0;2.635,8.3155,0;5.9644,5.5504,0;-.4327,-.2506,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;2.1697,.7573,0;3.6445,1.4777,0;.3676,-1.4976,0;1.3676,-1.498,0;.8674,-1.9978,0;5.2836,1.1975,0;5.6896,.6185,0;5.1106,.2126,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;4.1075,2.5339,0;3.3405,3.1755,0;4.4358,7.3813,0;3.4977,7.035,0;3.8439,6.0969,0;4.7821,6.4431,0;

Duplicates ChEBI181740_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181740_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181740_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181740_s0_p7_t0.sdf

Formula	C₂₃H₃₀NO₅
MW	400.49
InChIKey	WDMPTRNBGBEFTI-CYHZXWARNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	2.6711
PSA	108.28
MR	112.194
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.13428
PM7_Total_Energy_ev	-4894.11491
PM7_Electronic_Energy_ev	-44502.785
PM7_Dipole_Debye	18.20749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.641
PM7_LUMO_Energy_ev	1.111
PM7_COSMO_Area_square_ang	383.93
PM7_COSMO_Volue_cubic_ang	493.01
PM7_Electron_Affinity_ev	-1.111
PM7_Ionization_Energy_ev	5.641
PM7_Energy_Gap_ev	6.752
PM7_Global_Hardness_ev	3.376
PM7_Global_Softness_ev	0.2962085308056872
PM7_Chemical_Potential_ev	-2.265
PM7_Electronigativity_ev	2.265
PM7_Back_Donation_Energy_ev	-0.844
PM7_Electrophilicity_ev	0.7598082049763033
OPENEYE_Name	2-[[5-[[(1~{S},2~{R},4~{a}~{R},8~{a}~{S})-1,2,4~{a},5-tetramethyl-2,3,4,7,8,8~{a}-hexahydronaphthalen-1-yl]methyl]-6-oxido-3,4-dioxo-cyclohexa-1,5-dien-1-yl]ammonio]acetate
SMILES	C1=C(C(=C(C(=O)C1=O)CC2(C3CCC=C(C3(CCC2C)C)C)C)[O-])[NH2+]CC(=O)[O-]
Canonical_SMILES	OC(=O)C[NH2+]C1=CC(=O)C(=O)C(=C1O)C[C@@]1(C)[C@H](C)CC[C@@]2([C@H]1CCC=C2C)C
InChI	1/C23H31NO5/c1-13-6-5-7-18-22(13,3)9-8-14(2)23(18,4)11-15-20(28)16(24-12-19(26)27)10-17(25)21(15)29/h6,10,14,18,24,28H,5,7-9,11-12H2,1-4H3,(H,26,27)/p-1/fC23H30NO5/h28h,24H/q-1
InChI_3D	1S/C23H31NO5/c1-13-6-5-7-18-22(13,3)9-8-14(2)23(18,4)11-15-20(28)16(24-12-19(26)27)10-17(25)21(15)29/h6,10,14,18,24,28H,5,7-9,11-12H2,1-4H3,(H,26,27)/p+1/t14-,18-,22+,23+/m1/s1
AuxInfo	1/1/N:18,19,20,21,10,2,11,12,13,1,22,23,6,15,3,4,7,14,9,5,8,16,17,24,25,27,29,28,26/E:(26,27)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d3s4;d2;s1;s3s7;;s2;s10;;s12;s11;s12;s6s13s14;s14s15;s6;s15;s16;s17;s3s17;s9;s4s23;d7;d8;d9;s5;s9;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;/rC:5.6453,5.1655,0;;4.3656,3.6217,0;4.6592,5.3318,0;4.0176,4.5648,0;.8679,-.4978,0;5.9933,4.2224,0;5.3553,3.4458,0;3.6205,8.1463,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;1.7358,1.0057,0;3.4735,1.0079,0;1.7371,0,0;2.6012,1.5124,0;.8676,-1.4978,0;5.1971,.7051,0;.8716,.5009,0;1.9555,2.276,0;3.724,2.8547,0;3.9668,7.2081,0;4.313,6.27,0;6.9794,4.0561,0;5.7015,2.5076,0;4.2599,8.9152,0;3.0323,4.7354,0;2.635,8.3155,0;5.9644,5.5504,0;-.4327,-.2506,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.925,-.8821,0;2.2825,-.882,0;2.1697,.7573,0;3.6445,1.4777,0;.3676,-1.4976,0;1.3676,-1.498,0;.8674,-1.9978,0;5.2836,1.1975,0;5.6896,.6185,0;5.1106,.2126,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;4.1075,2.5339,0;3.3405,3.1755,0;4.4358,7.3813,0;3.4977,7.035,0;3.8439,6.0969,0;4.7821,6.4431,0;
Duplicates	ChEBI181740_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181740_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181740_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181740_s0_p7_t0.sdf