CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2988_p7_t0 (956)

Formula C₂₁H₂₅N₂O₄

MW 369.44

InChIKey CQSFDKICYDHRGT-XVMUFREANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 1.8851

PSA 80.07

MR 107.253

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.88688

PM7_Total_Energy_ev -4463.64589

PM7_Electronic_Energy_ev -40436.56348

PM7_Dipole_Debye 6.42927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.467

PM7_LUMO_Energy_ev -3.99

PM7_COSMO_Area_square_ang 347.25

PM7_COSMO_Volue_cubic_ang 436.39

PM7_Electron_Affinity_ev 3.99

PM7_Ionization_Energy_ev 11.467

PM7_Energy_Gap_ev 7.477

PM7_Global_Hardness_ev 3.7385

PM7_Global_Softness_ev 0.2674869600106995

PM7_Chemical_Potential_ev -7.7285

PM7_Electronigativity_ev 7.7285

PM7_Back_Donation_Energy_ev -0.934625

PM7_Electrophilicity_ev 7.9884595760331685

OPENEYE_Name methyl (1~{R},12~{S},16~{R},19~{R})-12-[(1~{S})-1-hydroxyethyl]-14-oxo-8-aza-16-azoniapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,9-tetraene-10-carboxylate

SMILES c1ccc2c(c1)C34C(=C(CC5(C3[NH+](CC(=O)C5)CC4)C(C)O)C(=O)OC)N2

Canonical_SMILES COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@](C1)(CC(=O)C[N@H+]2CC4)[C@@H](O)C)cccc3

InChI 1/C21H24N2O4/c1-12(24)20-9-13(25)11-23-8-7-21(19(20)23)15-5-3-4-6-16(15)22-17(21)14(10-20)18(26)27-2/h3-6,12,19,22,24H,7-11H2,1-2H3/p+1/fC21H25N2O4/h23H/q+1

InChI_3D 1S/C21H24N2O4/c1-12(24)20-9-13(25)11-23-8-7-21(19(20)23)15-5-3-4-6-16(15)22-17(21)14(10-20)18(26)27-2/h3-6,12,19,22,24H,7-11H2,1-2H3/p+1/t12-,19-,20-,21-/m0/s1

AuxInfo 1/1/N:19,20,1,2,3,4,14,15,12,11,13,21,9,7,5,6,8,10,16,18,17,22,23,26,24,25,27/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;s7;s9;s9;;s14;;s5s8s14s16;s11s12s16;;;s18s19;s6s8;s13s15s16;d9;d10;s21;s10s20;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s19;s19;s20;s20;s20;s21;s22;s26;s23;/rC:-1.0042,-.1,0;;-1.4224,-1.0206,0;.586,-.8206,0;-.8314,-1.8352,0;.1728,-1.7353,0;-.1877,-4.3353,0;-.1823,-3.3314,0;-3.669,-4.3204,0;.6748,-4.8413,0;-1.0622,-4.8302,0;-2.8021,-4.8268,0;-3.6639,-3.3108,0;-1.3184,-1.8372,0;-2.532,-1.827,0;-1.9194,-3.3196,0;-1.0504,-2.8191,0;-1.9253,-4.3252,0;-1.9387,-7.0752,0;1.5303,-6.3474,0;-1.9338,-6.0752,0;.5732,-2.6641,0;-2.7918,-2.8076,0;-4.5375,-4.816,0;1.5443,-4.3474,0;-.9338,-6.0801,0;.6678,-5.8413,0;-1.2955,.3064,0;.2065,.4554,0;-1.9199,-1.0708,0;1.0836,-.7717,0;-.7438,-5.2157,0;-1.3862,-5.211,0;-2.4824,-5.2112,0;-3.1253,-5.2083,0;-4.1566,-3.3959,0;-3.834,-2.8406,0;-1.36,-1.3389,0;-.826,-1.7502,0;-3.0243,-1.7397,0;-2.4861,-1.3291,0;-1.4873,-3.5711,0;-1.4387,-7.0776,0;-2.4387,-7.0727,0;-1.9412,-7.5752,0;1.2773,-6.7786,0;1.7833,-5.9161,0;1.9616,-6.6004,0;-2.4338,-6.0727,0;1.0611,-2.7733,0;-.686,-6.5143,0;-2.7936,-3.3076,0;

Duplicates ChEBI2988_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2988_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2988_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2988_p7_t0.sdf

Formula	C₂₁H₂₅N₂O₄
MW	369.44
InChIKey	CQSFDKICYDHRGT-XVMUFREANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	1.8851
PSA	80.07
MR	107.253
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.88688
PM7_Total_Energy_ev	-4463.64589
PM7_Electronic_Energy_ev	-40436.56348
PM7_Dipole_Debye	6.42927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.467
PM7_LUMO_Energy_ev	-3.99
PM7_COSMO_Area_square_ang	347.25
PM7_COSMO_Volue_cubic_ang	436.39
PM7_Electron_Affinity_ev	3.99
PM7_Ionization_Energy_ev	11.467
PM7_Energy_Gap_ev	7.477
PM7_Global_Hardness_ev	3.7385
PM7_Global_Softness_ev	0.2674869600106995
PM7_Chemical_Potential_ev	-7.7285
PM7_Electronigativity_ev	7.7285
PM7_Back_Donation_Energy_ev	-0.934625
PM7_Electrophilicity_ev	7.9884595760331685
OPENEYE_Name	methyl (1~{R},12~{S},16~{R},19~{R})-12-[(1~{S})-1-hydroxyethyl]-14-oxo-8-aza-16-azoniapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,9-tetraene-10-carboxylate
SMILES	c1ccc2c(c1)C34C(=C(CC5(C3[NH+](CC(=O)C5)CC4)C(C)O)C(=O)OC)N2
Canonical_SMILES	COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@](C1)(CC(=O)C[N@H+]2CC4)[C@@H](O)C)cccc3
InChI	1/C21H24N2O4/c1-12(24)20-9-13(25)11-23-8-7-21(19(20)23)15-5-3-4-6-16(15)22-17(21)14(10-20)18(26)27-2/h3-6,12,19,22,24H,7-11H2,1-2H3/p+1/fC21H25N2O4/h23H/q+1
InChI_3D	1S/C21H24N2O4/c1-12(24)20-9-13(25)11-23-8-7-21(19(20)23)15-5-3-4-6-16(15)22-17(21)14(10-20)18(26)27-2/h3-6,12,19,22,24H,7-11H2,1-2H3/p+1/t12-,19-,20-,21-/m0/s1
AuxInfo	1/1/N:19,20,1,2,3,4,14,15,12,11,13,21,9,7,5,6,8,10,16,18,17,22,23,26,24,25,27/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;s7;s9;s9;;s14;;s5s8s14s16;s11s12s16;;;s18s19;s6s8;s13s15s16;d9;d10;s21;s10s20;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s19;s19;s20;s20;s20;s21;s22;s26;s23;/rC:-1.0042,-.1,0;;-1.4224,-1.0206,0;.586,-.8206,0;-.8314,-1.8352,0;.1728,-1.7353,0;-.1877,-4.3353,0;-.1823,-3.3314,0;-3.669,-4.3204,0;.6748,-4.8413,0;-1.0622,-4.8302,0;-2.8021,-4.8268,0;-3.6639,-3.3108,0;-1.3184,-1.8372,0;-2.532,-1.827,0;-1.9194,-3.3196,0;-1.0504,-2.8191,0;-1.9253,-4.3252,0;-1.9387,-7.0752,0;1.5303,-6.3474,0;-1.9338,-6.0752,0;.5732,-2.6641,0;-2.7918,-2.8076,0;-4.5375,-4.816,0;1.5443,-4.3474,0;-.9338,-6.0801,0;.6678,-5.8413,0;-1.2955,.3064,0;.2065,.4554,0;-1.9199,-1.0708,0;1.0836,-.7717,0;-.7438,-5.2157,0;-1.3862,-5.211,0;-2.4824,-5.2112,0;-3.1253,-5.2083,0;-4.1566,-3.3959,0;-3.834,-2.8406,0;-1.36,-1.3389,0;-.826,-1.7502,0;-3.0243,-1.7397,0;-2.4861,-1.3291,0;-1.4873,-3.5711,0;-1.4387,-7.0776,0;-2.4387,-7.0727,0;-1.9412,-7.5752,0;1.2773,-6.7786,0;1.7833,-5.9161,0;1.9616,-6.6004,0;-2.4338,-6.0727,0;1.0611,-2.7733,0;-.686,-6.5143,0;-2.7936,-3.3076,0;
Duplicates	ChEBI2988_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2988_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2988_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2988_p7_t0.sdf