CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1737 (390)

Formula C₂₁H₂₃N₂O₃

MW 351.42

InChIKey ALAYFJAHDKALQW-QYWSSSKONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 3.2442

PSA 74.68

MR 106.857

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.45079

PM7_Total_Energy_ev -4140.53808

PM7_Electronic_Energy_ev -34584.77899

PM7_Dipole_Debye 5.83945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.128

PM7_LUMO_Energy_ev -4.137

PM7_COSMO_Area_square_ang 362.66

PM7_COSMO_Volue_cubic_ang 423.26

PM7_Electron_Affinity_ev 4.137

PM7_Ionization_Energy_ev 11.128

PM7_Energy_Gap_ev 6.991

PM7_Global_Hardness_ev 3.4955

PM7_Global_Softness_ev 0.286082105564297

PM7_Chemical_Potential_ev -7.6325

PM7_Electronigativity_ev 7.6325

PM7_Back_Donation_Energy_ev -0.873875

PM7_Electrophilicity_ev 8.332864575883278

OPENEYE_Name methyl (~{Z})-2-[(2~{S},3~{R},12~{b}~{S})-3-vinyl-2,3,6,7,12,12~{b}-hexahydro-1~{H}-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-hydroxy-prop-2-enoate

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

Canonical_SMILES C=C[C@H]1C=[N]2CCc3c([C@@H]2C[C@@H]1/C(=C/O)/C(=O)OC)[nH]c1c3cccc1

InChI 1/C21H22N2O3/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/h3-7,11-13,16,19,22H,1,8-10H2,2H3/p+1/fC21H23N2O3/h24H/q+1

InChI_3D 1S/C21H23N2O3/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/h3-7,11-13,16,19,22,24H,1,8-10H2,2H3/b17-12-/t13-,16-,19-/m0/s1

AuxInfo 1/1/N:10,21,11,1,2,3,4,15,17,16,9,12,19,5,6,20,13,7,18,8,14,22,23,25,24,26/F:m/CRV:23+1,24-1/rA:49cCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;;d10;;w12;s13;s6;;s15;s8s16;s9s11;s13s16s19;;s7s8;d9s17s18;d14;s12;s14s21;s1;s2;s3;s4;s9;s10;s10;s11;s12;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s25;/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;.0037,-1.0053,0;1.32,1.1214,0;.3363,.9418,0;-2.5099,1.0779,0;-1.5265,1.2592,0;-1.1918,2.2015,0;-1.7342,-3.0343,0;-1.7411,-.0096,0;-.8564,-2.5285,0;-1.7353,-1.0096,0;;-.8777,.4982,0;.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;.4376,-1.2537,0;1.4881,1.5923,0;1.6437,.7404,0;.0125,1.3228,0;-2.6772,.6067,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-2.2329,-.0996,0;-1.9155,.459,0;-.3644,-2.4396,0;-.6846,-2.9981,0;-1.3033,-.7578,0;.4928,-.0844,0;-.5592,.8836,0;.5975,3.1579,0;-.3449,3.4925,0;.2936,3.7964,0;-3.4911,-.5017,0;-3.6503,1.7482,0;

Duplicates ChEBI1737

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1737.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1737.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1737.sdf

Formula	C₂₁H₂₃N₂O₃
MW	351.42
InChIKey	ALAYFJAHDKALQW-QYWSSSKONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	3.2442
PSA	74.68
MR	106.857
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.45079
PM7_Total_Energy_ev	-4140.53808
PM7_Electronic_Energy_ev	-34584.77899
PM7_Dipole_Debye	5.83945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.128
PM7_LUMO_Energy_ev	-4.137
PM7_COSMO_Area_square_ang	362.66
PM7_COSMO_Volue_cubic_ang	423.26
PM7_Electron_Affinity_ev	4.137
PM7_Ionization_Energy_ev	11.128
PM7_Energy_Gap_ev	6.991
PM7_Global_Hardness_ev	3.4955
PM7_Global_Softness_ev	0.286082105564297
PM7_Chemical_Potential_ev	-7.6325
PM7_Electronigativity_ev	7.6325
PM7_Back_Donation_Energy_ev	-0.873875
PM7_Electrophilicity_ev	8.332864575883278
OPENEYE_Name	methyl (~{Z})-2-[(2~{S},3~{R},12~{b}~{S})-3-vinyl-2,3,6,7,12,12~{b}-hexahydro-1~{H}-indolo[2,3-a]quinolizin-5-ium-2-yl]-3-hydroxy-prop-2-enoate
SMILES	c1ccc2c(c1)c3c([nH]2)C4CC(C(C=[N+]4CC3)C=C)C(=CO)C(=O)OC
Canonical_SMILES	C=C[C@H]1C=[N]2CCc3c([C@@H]2C[C@@H]1/C(=C/O)/C(=O)OC)[nH]c1c3cccc1
InChI	1/C21H22N2O3/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/h3-7,11-13,16,19,22H,1,8-10H2,2H3/p+1/fC21H23N2O3/h24H/q+1
InChI_3D	1S/C21H23N2O3/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/h3-7,11-13,16,19,22,24H,1,8-10H2,2H3/b17-12-/t13-,16-,19-/m0/s1
AuxInfo	1/1/N:10,21,11,1,2,3,4,15,17,16,9,12,19,5,6,20,13,7,18,8,14,22,23,25,24,26/F:m/CRV:23+1,24-1/rA:49cCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;;d10;;w12;s13;s6;;s15;s8s16;s9s11;s13s16s19;;s7s8;d9s17s18;d14;s12;s14s21;s1;s2;s3;s4;s9;s10;s10;s11;s12;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s25;/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;.0037,-1.0053,0;1.32,1.1214,0;.3363,.9418,0;-2.5099,1.0779,0;-1.5265,1.2592,0;-1.1918,2.2015,0;-1.7342,-3.0343,0;-1.7411,-.0096,0;-.8564,-2.5285,0;-1.7353,-1.0096,0;;-.8777,.4982,0;.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;.4376,-1.2537,0;1.4881,1.5923,0;1.6437,.7404,0;.0125,1.3228,0;-2.6772,.6067,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-2.2329,-.0996,0;-1.9155,.459,0;-.3644,-2.4396,0;-.6846,-2.9981,0;-1.3033,-.7578,0;.4928,-.0844,0;-.5592,.8836,0;.5975,3.1579,0;-.3449,3.4925,0;.2936,3.7964,0;-3.4911,-.5017,0;-3.6503,1.7482,0;
Duplicates	ChEBI1737
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1737.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1737.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1737.sdf