CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17037_p7 (6094)

Formula C₂₁H₂₅N₂O₃

MW 353.44

InChIKey WKWHYFHGTWZCLM-BXULJDQUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 3.8003

PSA 66.76

MR 106.562

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.35665

PM7_Total_Energy_ev -4168.17547

PM7_Electronic_Energy_ev -35299.03571

PM7_Dipole_Debye 5.45852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.235

PM7_LUMO_Energy_ev -3.307

PM7_COSMO_Area_square_ang 365.83

PM7_COSMO_Volue_cubic_ang 428.67

PM7_Electron_Affinity_ev 3.307

PM7_Ionization_Energy_ev 11.235

PM7_Energy_Gap_ev 7.928

PM7_Global_Hardness_ev 3.964

PM7_Global_Softness_ev 0.2522704339051463

PM7_Chemical_Potential_ev -7.271

PM7_Electronigativity_ev 7.271

PM7_Back_Donation_Energy_ev -0.991

PM7_Electrophilicity_ev 6.668446140262361

OPENEYE_Name methyl (~{Z})-2-[(2~{S},3~{E},5~{S},12~{b}~{S})-3-ethylidene-1,2,4,5,6,7,12,12~{b}-octahydroindolo[2,3-a]quinolizin-5-ium-2-yl]-3-hydroxy-prop-2-enoate

SMILES c1ccc2c(c1)c3c([nH]2)C4CC(C(=CC)C[NH+]4CC3)C(=CO)C(=O)OC

Canonical_SMILES COC(=O)/C(=CO)/[C@H]1C[C@@H]2[N@H+](C/C/1=C/C)CCc1c2[nH]c2c1cccc2

InChI 1/C21H24N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,12,16,19,22,24H,8-11H2,1-2H3/p+1/fC21H25N2O3/h23H/q+1

InChI_3D 1S/C21H24N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,12,16,19,22,24H,8-11H2,1-2H3/p+1/b13-3-,17-12-/t16-,19-/m0/s1

AuxInfo 1/1/N:20,21,10,1,2,3,4,14,17,16,15,11,9,5,6,19,12,7,18,8,13,22,23,25,24,26/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;w9;;w11;s12;s6;s9;;s14;s8s16;s9s12s16;s10;;s7s8;s15s17s18;d13;s11;s13s21;s1;s2;s3;s4;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s25;s23;/rC:-6.1086,-2.5318,0;-6.1103,-1.5144,0;-5.2332,-3.0344,0;-5.232,-1.0097,0;-4.3605,-2.5303,0;-2.6094,-2.5281,0;-4.3573,-1.5169,0;-2.6075,-1.5147,0;;.8633,.5048,0;-2.5099,1.0779,0;-1.5265,1.2592,0;-1.1918,2.2015,0;-1.7342,-3.0343,0;.0037,-1.0053,0;-1.7411,-.0096,0;-.8564,-2.5285,0;-1.7353,-1.0096,0;-.8777,.4982,0;1.732,.0095,0;.1263,3.3252,0;-3.489,-1.0017,0;-.8632,-1.5101,0;-1.8405,2.9625,0;-3.1586,1.8389,0;-.2084,2.3829,0;-6.5411,-2.7827,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-5.231,-.5097,0;.8605,1.0048,0;-2.6772,.6067,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;.4958,-.9167,0;.1764,-1.4745,0;-2.2329,-.0996,0;-1.9155,.459,0;-.3644,-2.4396,0;-.6846,-2.9981,0;-1.3033,-.7578,0;-.5592,.8836,0;1.4844,-.4248,0;1.9796,.4439,0;2.1664,-.2381,0;.5975,3.1579,0;-.3449,3.4925,0;.2936,3.7964,0;-3.4911,-.5017,0;-3.6503,1.7482,0;-1.295,-1.7621,0;

Duplicates ChEBI17037_p7;ChEBI192531_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17037_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17037_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17037_p7.sdf

Formula	C₂₁H₂₅N₂O₃
MW	353.44
InChIKey	WKWHYFHGTWZCLM-BXULJDQUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	3.8003
PSA	66.76
MR	106.562
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.35665
PM7_Total_Energy_ev	-4168.17547
PM7_Electronic_Energy_ev	-35299.03571
PM7_Dipole_Debye	5.45852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.235
PM7_LUMO_Energy_ev	-3.307
PM7_COSMO_Area_square_ang	365.83
PM7_COSMO_Volue_cubic_ang	428.67
PM7_Electron_Affinity_ev	3.307
PM7_Ionization_Energy_ev	11.235
PM7_Energy_Gap_ev	7.928
PM7_Global_Hardness_ev	3.964
PM7_Global_Softness_ev	0.2522704339051463
PM7_Chemical_Potential_ev	-7.271
PM7_Electronigativity_ev	7.271
PM7_Back_Donation_Energy_ev	-0.991
PM7_Electrophilicity_ev	6.668446140262361
OPENEYE_Name	methyl (~{Z})-2-[(2~{S},3~{E},5~{S},12~{b}~{S})-3-ethylidene-1,2,4,5,6,7,12,12~{b}-octahydroindolo[2,3-a]quinolizin-5-ium-2-yl]-3-hydroxy-prop-2-enoate
SMILES	c1ccc2c(c1)c3c([nH]2)C4CC(C(=CC)C[NH+]4CC3)C(=CO)C(=O)OC
Canonical_SMILES	COC(=O)/C(=CO)/[C@H]1C[C@@H]2[N@H+](C/C/1=C/C)CCc1c2[nH]c2c1cccc2
InChI	1/C21H24N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,12,16,19,22,24H,8-11H2,1-2H3/p+1/fC21H25N2O3/h23H/q+1
InChI_3D	1S/C21H24N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,12,16,19,22,24H,8-11H2,1-2H3/p+1/b13-3-,17-12-/t16-,19-/m0/s1
AuxInfo	1/1/N:20,21,10,1,2,3,4,14,17,16,15,11,9,5,6,19,12,7,18,8,13,22,23,25,24,26/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;w9;;w11;s12;s6;s9;;s14;s8s16;s9s12s16;s10;;s7s8;s15s17s18;d13;s11;s13s21;s1;s2;s3;s4;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s25;s23;/rC:-6.1086,-2.5318,0;-6.1103,-1.5144,0;-5.2332,-3.0344,0;-5.232,-1.0097,0;-4.3605,-2.5303,0;-2.6094,-2.5281,0;-4.3573,-1.5169,0;-2.6075,-1.5147,0;;.8633,.5048,0;-2.5099,1.0779,0;-1.5265,1.2592,0;-1.1918,2.2015,0;-1.7342,-3.0343,0;.0037,-1.0053,0;-1.7411,-.0096,0;-.8564,-2.5285,0;-1.7353,-1.0096,0;-.8777,.4982,0;1.732,.0095,0;.1263,3.3252,0;-3.489,-1.0017,0;-.8632,-1.5101,0;-1.8405,2.9625,0;-3.1586,1.8389,0;-.2084,2.3829,0;-6.5411,-2.7827,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-5.231,-.5097,0;.8605,1.0048,0;-2.6772,.6067,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;.4958,-.9167,0;.1764,-1.4745,0;-2.2329,-.0996,0;-1.9155,.459,0;-.3644,-2.4396,0;-.6846,-2.9981,0;-1.3033,-.7578,0;-.5592,.8836,0;1.4844,-.4248,0;1.9796,.4439,0;2.1664,-.2381,0;.5975,3.1579,0;-.3449,3.4925,0;.2936,3.7964,0;-3.4911,-.5017,0;-3.6503,1.7482,0;-1.295,-1.7621,0;
Duplicates	ChEBI17037_p7;ChEBI192531_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17037_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17037_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17037_p7.sdf