CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16957_p7 (6032)

Formula C₂₃H₃₁N₂O₄

MW 399.51

InChIKey WNKDGPXNFMMOEJ-LHDMTFIDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 5

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 2.05

logP 2.3168

PSA 63.44

MR 118.485

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.99334

PM7_Total_Energy_ev -4789.91576

PM7_Electronic_Energy_ev -47469.81247

PM7_Dipole_Debye 9.48294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.75

PM7_LUMO_Energy_ev -3.346

PM7_COSMO_Area_square_ang 369.25

PM7_COSMO_Volue_cubic_ang 489.59

PM7_Electron_Affinity_ev 3.346

PM7_Ionization_Energy_ev 10.75

PM7_Energy_Gap_ev 7.404

PM7_Global_Hardness_ev 3.702

PM7_Global_Softness_ev 0.2701242571582928

PM7_Chemical_Potential_ev -7.048

PM7_Electronigativity_ev 7.048

PM7_Back_Donation_Energy_ev -0.9255

PM7_Electrophilicity_ev 6.709117233927607

OPENEYE_Name methyl (1~{S},9~{R},10~{R},12~{R},16~{R},19~{S})-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8-aza-16-azoniapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

SMILES c1cc(cc2c1C34CC[NH+]5C3C(C=CC5)(CC(C4N2C)(C(=O)OC)O)CC)OC

Canonical_SMILES COc1ccc2c(c1)N(C)[C@@H]1[C@@]32CC[N@H+]2[C@H]3[C@@](C[C@]1(O)C(=O)OC)(CC)C=CC2

InChI 1/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27H,5,10-12,14H2,1-4H3/p+1/fC23H31N2O4/h25H/q+1

InChI_3D 1S/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27H,5,10-12,14H2,1-4H3/p+1/t18-,19+,21-,22+,23+/m0/s1

AuxInfo 1/1/N:19,20,21,22,23,7,2,1,8,11,10,13,3,12,6,4,5,14,15,9,17,16,18,24,25,26,27,28,29/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;;s7;;;s11;;;s4s11s14s15;s8s12s14;s9s12s15;;;;;s17s19;s5s15s20;s10s13s14;d9;s18;s6s21;s9s22;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s25;/rC:-1.4224,-1.0206,0;-1.0042,-.1,0;.586,-.8206,0;-.8314,-1.8352,0;.1728,-1.7353,0;;-3.669,-4.3204,0;-2.8021,-4.8268,0;.3984,-5.9842,0;-3.6639,-3.3108,0;-1.3184,-1.8372,0;-1.0622,-4.8302,0;-2.532,-1.827,0;-1.9194,-3.3196,0;-.1823,-3.3314,0;-1.0504,-2.8191,0;-1.9253,-4.3252,0;-.1877,-4.3353,0;-1.9387,-7.0752,0;1.5491,-2.8825,0;-.1693,1.7238,0;.0848,-7.6876,0;-1.9338,-6.0752,0;.5732,-2.6641,0;-2.7918,-2.8076,0;1.3819,-6.1653,0;.7982,-4.168,0;.413,.9107,0;-.2501,-6.7454,0;-1.9199,-1.0708,0;-1.2955,.3064,0;1.0836,-.7717,0;-4.1033,-4.5682,0;-2.8044,-5.3268,0;-4.1566,-3.3959,0;-3.834,-2.8406,0;-1.36,-1.3389,0;-.826,-1.7502,0;-.7438,-5.2157,0;-1.3862,-5.2111,0;-3.0243,-1.7397,0;-2.4861,-1.3291,0;-1.4873,-3.5711,0;.2729,-3.5382,0;-1.4387,-7.0776,0;-2.4387,-7.0727,0;-1.9412,-7.5752,0;1.6583,-2.3945,0;1.4399,-3.3704,0;2.037,-2.9917,0;.2372,2.0149,0;-.4604,2.1303,0;-.5758,1.4326,0;-.3863,-7.8551,0;.5559,-7.5202,0;.2523,-8.1588,0;-1.4338,-6.0776,0;-2.4338,-6.0727,0;1.1171,-4.5531,0;-2.7936,-3.3076,0;

Duplicates ChEBI16957_p7;ChEBI57965

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16957_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16957_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16957_p7.sdf

Formula	C₂₃H₃₁N₂O₄
MW	399.51
InChIKey	WNKDGPXNFMMOEJ-LHDMTFIDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	5
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	2.05
logP	2.3168
PSA	63.44
MR	118.485
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.99334
PM7_Total_Energy_ev	-4789.91576
PM7_Electronic_Energy_ev	-47469.81247
PM7_Dipole_Debye	9.48294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.75
PM7_LUMO_Energy_ev	-3.346
PM7_COSMO_Area_square_ang	369.25
PM7_COSMO_Volue_cubic_ang	489.59
PM7_Electron_Affinity_ev	3.346
PM7_Ionization_Energy_ev	10.75
PM7_Energy_Gap_ev	7.404
PM7_Global_Hardness_ev	3.702
PM7_Global_Softness_ev	0.2701242571582928
PM7_Chemical_Potential_ev	-7.048
PM7_Electronigativity_ev	7.048
PM7_Back_Donation_Energy_ev	-0.9255
PM7_Electrophilicity_ev	6.709117233927607
OPENEYE_Name	methyl (1~{S},9~{R},10~{R},12~{R},16~{R},19~{S})-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8-aza-16-azoniapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
SMILES	c1cc(cc2c1C34CC[NH+]5C3C(C=CC5)(CC(C4N2C)(C(=O)OC)O)CC)OC
Canonical_SMILES	COc1ccc2c(c1)N(C)[C@@H]1[C@@]32CC[N@H+]2[C@H]3[C@@](C[C@]1(O)C(=O)OC)(CC)C=CC2
InChI	1/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27H,5,10-12,14H2,1-4H3/p+1/fC23H31N2O4/h25H/q+1
InChI_3D	1S/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27H,5,10-12,14H2,1-4H3/p+1/t18-,19+,21-,22+,23+/m0/s1
AuxInfo	1/1/N:19,20,21,22,23,7,2,1,8,11,10,13,3,12,6,4,5,14,15,9,17,16,18,24,25,26,27,28,29/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;;s7;;;s11;;;s4s11s14s15;s8s12s14;s9s12s15;;;;;s17s19;s5s15s20;s10s13s14;d9;s18;s6s21;s9s22;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s25;/rC:-1.4224,-1.0206,0;-1.0042,-.1,0;.586,-.8206,0;-.8314,-1.8352,0;.1728,-1.7353,0;;-3.669,-4.3204,0;-2.8021,-4.8268,0;.3984,-5.9842,0;-3.6639,-3.3108,0;-1.3184,-1.8372,0;-1.0622,-4.8302,0;-2.532,-1.827,0;-1.9194,-3.3196,0;-.1823,-3.3314,0;-1.0504,-2.8191,0;-1.9253,-4.3252,0;-.1877,-4.3353,0;-1.9387,-7.0752,0;1.5491,-2.8825,0;-.1693,1.7238,0;.0848,-7.6876,0;-1.9338,-6.0752,0;.5732,-2.6641,0;-2.7918,-2.8076,0;1.3819,-6.1653,0;.7982,-4.168,0;.413,.9107,0;-.2501,-6.7454,0;-1.9199,-1.0708,0;-1.2955,.3064,0;1.0836,-.7717,0;-4.1033,-4.5682,0;-2.8044,-5.3268,0;-4.1566,-3.3959,0;-3.834,-2.8406,0;-1.36,-1.3389,0;-.826,-1.7502,0;-.7438,-5.2157,0;-1.3862,-5.2111,0;-3.0243,-1.7397,0;-2.4861,-1.3291,0;-1.4873,-3.5711,0;.2729,-3.5382,0;-1.4387,-7.0776,0;-2.4387,-7.0727,0;-1.9412,-7.5752,0;1.6583,-2.3945,0;1.4399,-3.3704,0;2.037,-2.9917,0;.2372,2.0149,0;-.4604,2.1303,0;-.5758,1.4326,0;-.3863,-7.8551,0;.5559,-7.5202,0;.2523,-8.1588,0;-1.4338,-6.0776,0;-2.4338,-6.0727,0;1.1171,-4.5531,0;-2.7936,-3.3076,0;
Duplicates	ChEBI16957_p7;ChEBI57965
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16957_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16957_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16957_p7.sdf