CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4752_s0_p7_t0 (1930)

Formula C₂₃H₂₉N₂O₄

MW 397.49

InChIKey UELNVPGLHDEZFM-GZVKOSCUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.5

logP 3.2769

PSA 69.07

MR 116.79

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.58945

PM7_Total_Energy_ev -4764.05913

PM7_Electronic_Energy_ev -45945.40054

PM7_Dipole_Debye 12.61839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.261

PM7_LUMO_Energy_ev -3.43

PM7_COSMO_Area_square_ang 371.35

PM7_COSMO_Volue_cubic_ang 481.49

PM7_Electron_Affinity_ev 3.43

PM7_Ionization_Energy_ev 11.261

PM7_Energy_Gap_ev 7.831

PM7_Global_Hardness_ev 3.9155

PM7_Global_Softness_ev 0.25539522410930915

PM7_Chemical_Potential_ev -7.3455

PM7_Electronigativity_ev 7.3455

PM7_Back_Donation_Energy_ev -0.978875

PM7_Electrophilicity_ev 6.890099636061806

OPENEYE_Name methyl (1~{R},12~{R},16~{S},19~{R})-12-[(1~{R})-1-acetoxyethyl]-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+](CCC5)CC4)C(C)OC(=O)C)C(=O)OC)N2

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

InChI 1/C23H28N2O4/c1-14(29-15(2)26)22-9-6-11-25-12-10-23(21(22)25)17-7-4-5-8-18(17)24-19(23)16(13-22)20(27)28-3/h4-5,7-8,14,21,24H,6,9-13H2,1-3H3/p+1/fC23H29N2O4/h25H/q+1

InChI_3D 1S/C23H28N2O4/c1-14(29-15(2)26)22-9-6-11-25-12-10-23(21(22)25)17-7-4-5-8-18(17)24-19(23)16(13-22)20(27)28-3/h4-5,7-8,14,21,24H,6,9-13H2,1-3H3/p+1/t14-,21+,22+,23+/m1/s1

AuxInfo 1/1/N:21,20,22,1,2,12,3,4,13,14,15,16,11,23,10,7,5,6,8,9,17,19,18,24,25,27,26,28,29/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s7;;s12;;s12;s14;;s5s8s14s17;s11s13s17;s10;;;s19s21;s6s8;s15s16s17;d9;d10;s9s22;s10s23;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/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;.6748,-4.8413,0;-3.438,-6.9339,0;-1.0622,-4.8302,0;-3.669,-4.3204,0;-2.8021,-4.8268,0;-1.3184,-1.8372,0;-3.6639,-3.3108,0;-2.532,-1.827,0;-1.9194,-3.3196,0;-1.0504,-2.8191,0;-1.9253,-4.3252,0;-4.438,-6.929,0;-1.9387,-7.0752,0;1.5303,-6.3474,0;-1.9338,-6.0752,0;.5732,-2.6641,0;-2.7918,-2.8076,0;1.5443,-4.3474,0;-2.9423,-7.8023,0;.6678,-5.8413,0;-2.9338,-6.0703,0;-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;-3.8424,-4.7894,0;-4.161,-4.2311,0;-2.4824,-5.2112,0;-3.1253,-5.2083,0;-1.36,-1.3389,0;-.826,-1.7502,0;-4.1566,-3.3959,0;-3.834,-2.8406,0;-3.0243,-1.7397,0;-2.4861,-1.3291,0;-1.4873,-3.5711,0;-4.4405,-7.429,0;-4.4356,-6.429,0;-4.938,-6.9266,0;-2.4387,-7.0727,0;-1.4387,-7.0776,0;-1.9412,-7.5752,0;1.2773,-6.7786,0;1.7833,-5.9161,0;1.9616,-6.6004,0;-1.4338,-6.0776,0;1.0611,-2.7733,0;-2.7936,-3.3076,0;

Duplicates ChEBI4752_s0_p7_t0;ChEBI144379_s0_t0;ChEBI144384_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4752_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4752_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4752_s0_p7_t0.sdf

Formula	C₂₃H₂₉N₂O₄
MW	397.49
InChIKey	UELNVPGLHDEZFM-GZVKOSCUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.5
logP	3.2769
PSA	69.07
MR	116.79
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.58945
PM7_Total_Energy_ev	-4764.05913
PM7_Electronic_Energy_ev	-45945.40054
PM7_Dipole_Debye	12.61839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.261
PM7_LUMO_Energy_ev	-3.43
PM7_COSMO_Area_square_ang	371.35
PM7_COSMO_Volue_cubic_ang	481.49
PM7_Electron_Affinity_ev	3.43
PM7_Ionization_Energy_ev	11.261
PM7_Energy_Gap_ev	7.831
PM7_Global_Hardness_ev	3.9155
PM7_Global_Softness_ev	0.25539522410930915
PM7_Chemical_Potential_ev	-7.3455
PM7_Electronigativity_ev	7.3455
PM7_Back_Donation_Energy_ev	-0.978875
PM7_Electrophilicity_ev	6.890099636061806
OPENEYE_Name	methyl (1~{R},12~{R},16~{S},19~{R})-12-[(1~{R})-1-acetoxyethyl]-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+](CCC5)CC4)C(C)OC(=O)C)C(=O)OC)N2
Canonical_SMILES	COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@](C1)(CCC[N@H+]2CC4)[C@H](OC(=O)C)C)cccc3
InChI	1/C23H28N2O4/c1-14(29-15(2)26)22-9-6-11-25-12-10-23(21(22)25)17-7-4-5-8-18(17)24-19(23)16(13-22)20(27)28-3/h4-5,7-8,14,21,24H,6,9-13H2,1-3H3/p+1/fC23H29N2O4/h25H/q+1
InChI_3D	1S/C23H28N2O4/c1-14(29-15(2)26)22-9-6-11-25-12-10-23(21(22)25)17-7-4-5-8-18(17)24-19(23)16(13-22)20(27)28-3/h4-5,7-8,14,21,24H,6,9-13H2,1-3H3/p+1/t14-,21+,22+,23+/m1/s1
AuxInfo	1/1/N:21,20,22,1,2,12,3,4,13,14,15,16,11,23,10,7,5,6,8,9,17,19,18,24,25,27,26,28,29/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s7;;s12;;s12;s14;;s5s8s14s17;s11s13s17;s10;;;s19s21;s6s8;s15s16s17;d9;d10;s9s22;s10s23;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;/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;.6748,-4.8413,0;-3.438,-6.9339,0;-1.0622,-4.8302,0;-3.669,-4.3204,0;-2.8021,-4.8268,0;-1.3184,-1.8372,0;-3.6639,-3.3108,0;-2.532,-1.827,0;-1.9194,-3.3196,0;-1.0504,-2.8191,0;-1.9253,-4.3252,0;-4.438,-6.929,0;-1.9387,-7.0752,0;1.5303,-6.3474,0;-1.9338,-6.0752,0;.5732,-2.6641,0;-2.7918,-2.8076,0;1.5443,-4.3474,0;-2.9423,-7.8023,0;.6678,-5.8413,0;-2.9338,-6.0703,0;-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;-3.8424,-4.7894,0;-4.161,-4.2311,0;-2.4824,-5.2112,0;-3.1253,-5.2083,0;-1.36,-1.3389,0;-.826,-1.7502,0;-4.1566,-3.3959,0;-3.834,-2.8406,0;-3.0243,-1.7397,0;-2.4861,-1.3291,0;-1.4873,-3.5711,0;-4.4405,-7.429,0;-4.4356,-6.429,0;-4.938,-6.9266,0;-2.4387,-7.0727,0;-1.4387,-7.0776,0;-1.9412,-7.5752,0;1.2773,-6.7786,0;1.7833,-5.9161,0;1.9616,-6.6004,0;-1.4338,-6.0776,0;1.0611,-2.7733,0;-2.7936,-3.3076,0;
Duplicates	ChEBI4752_s0_p7_t0;ChEBI144379_s0_t0;ChEBI144384_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4752_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4752_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4752_s0_p7_t0.sdf