CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27662_s0_p0 (7745)

Formula C₂₂H₃₂N₂O₅

MW 404.51

InChIKey JSZILQVIPPROJI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.3609

PSA 68.31

MR 114.006

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.46195

PM7_Total_Energy_ev -4983.27465

PM7_Electronic_Energy_ev -44468.51545

PM7_Dipole_Debye 7.21225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.581

PM7_LUMO_Energy_ev 0.157

PM7_COSMO_Area_square_ang 423.15

PM7_COSMO_Volue_cubic_ang 496.36

PM7_Electron_Affinity_ev -0.157

PM7_Ionization_Energy_ev 8.581

PM7_Energy_Gap_ev 8.738

PM7_Global_Hardness_ev 4.369

PM7_Global_Softness_ev 0.22888532845044632

PM7_Chemical_Potential_ev -4.212

PM7_Electronigativity_ev 4.212

PM7_Back_Donation_Energy_ev -1.09225

PM7_Electrophilicity_ev 2.0303208972304874

OPENEYE_Name [(2~{R},3~{R},5~{S},11~{b}~{R})-3-(diethylcarbamoyl)-9,10-dimethoxy-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-2-yl] acetate

SMILES c1c2c(cc(c1OC)OC)C3CC(C(CN3CC2)C(=O)N(CC)CC)OC(=O)C

Canonical_SMILES CCN(C(=O)[C@@H]1CN2CCc3c([C@H]2C[C@H]1OC(=O)C)cc(c(c3)OC)OC)CC

InChI 1/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3

InChI_3D 1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3/t17-,18-,19-/m1/s1

AuxInfo 1/0/N:17,18,16,19,20,21,22,9,11,1,2,10,12,8,3,4,14,13,15,5,6,7,24,23,26,25,27,28,29/E:(1,2)(6,7)/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;s3;;s9;;s4s10;s7s12;s10s14;s8;;;;;s17;s18;s11s12s13;s7s21s22;d7;d8;s5s19;s6s20;s8s15;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:.5098,.866,0;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;;.4981,-.8737,0;5.81,.6122,0;5.6413,-2.2338,0;2.0203,1.7335,0;3.5212,-.8973,0;3.0288,1.7326,0;4.5383,.8534,0;3.0202,-.024,0;5.0414,-.0275,0;4.5328,-.9029,0;4.8729,-2.8738,0;7.0877,-1.7046,0;8.2856,1.5458,0;-1.506,-.8556,0;.4868,-2.6057,0;6.918,-.7191,0;7.517,.9061,0;3.5288,.8513,0;6.7483,.2664,0;5.6404,1.5977,0;6.5797,-2.5793,0;-1,.007,0;-.0076,-1.7364,0;5.4712,-1.2484,0;.2628,1.3007,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;3.6058,-1.3901,0;3.0507,-1.0666,0;2.9435,2.2253,0;3.4996,1.9011,0;4.4516,1.3458,0;5.0086,1.0233,0;2.7731,.4107,0;5.4233,-.3502,0;4.4437,-1.3949,0;4.5529,-2.4896,0;5.1929,-3.258,0;4.4887,-3.1938,0;7.5804,-1.6198,0;6.5949,-1.7895,0;7.1725,-2.1974,0;8.6054,1.1615,0;7.9658,1.9301,0;8.6699,1.8656,0;-1.0747,-1.1086,0;-1.9373,-.6026,0;-1.759,-1.2868,0;.0521,-2.8529,0;.9214,-2.3586,0;.7339,-3.0404,0;6.4253,-.804,0;7.4108,-.6343,0;7.1971,1.2904,0;7.8368,.5218,0;

Duplicates ChEBI27662_s0_p0;ChEBI36381_p0;ChEBI36382_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27662_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27662_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27662_s0_p0.sdf

Formula	C₂₂H₃₂N₂O₅
MW	404.51
InChIKey	JSZILQVIPPROJI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.3609
PSA	68.31
MR	114.006
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.46195
PM7_Total_Energy_ev	-4983.27465
PM7_Electronic_Energy_ev	-44468.51545
PM7_Dipole_Debye	7.21225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.581
PM7_LUMO_Energy_ev	0.157
PM7_COSMO_Area_square_ang	423.15
PM7_COSMO_Volue_cubic_ang	496.36
PM7_Electron_Affinity_ev	-0.157
PM7_Ionization_Energy_ev	8.581
PM7_Energy_Gap_ev	8.738
PM7_Global_Hardness_ev	4.369
PM7_Global_Softness_ev	0.22888532845044632
PM7_Chemical_Potential_ev	-4.212
PM7_Electronigativity_ev	4.212
PM7_Back_Donation_Energy_ev	-1.09225
PM7_Electrophilicity_ev	2.0303208972304874
OPENEYE_Name	[(2~{R},3~{R},5~{S},11~{b}~{R})-3-(diethylcarbamoyl)-9,10-dimethoxy-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-2-yl] acetate
SMILES	c1c2c(cc(c1OC)OC)C3CC(C(CN3CC2)C(=O)N(CC)CC)OC(=O)C
Canonical_SMILES	CCN(C(=O)[C@@H]1CN2CCc3c([C@H]2C[C@H]1OC(=O)C)cc(c(c3)OC)OC)CC
InChI	1/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3
InChI_3D	1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3/t17-,18-,19-/m1/s1
AuxInfo	1/0/N:17,18,16,19,20,21,22,9,11,1,2,10,12,8,3,4,14,13,15,5,6,7,24,23,26,25,27,28,29/E:(1,2)(6,7)/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;s3;;s9;;s4s10;s7s12;s10s14;s8;;;;;s17;s18;s11s12s13;s7s21s22;d7;d8;s5s19;s6s20;s8s15;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:.5098,.866,0;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;;.4981,-.8737,0;5.81,.6122,0;5.6413,-2.2338,0;2.0203,1.7335,0;3.5212,-.8973,0;3.0288,1.7326,0;4.5383,.8534,0;3.0202,-.024,0;5.0414,-.0275,0;4.5328,-.9029,0;4.8729,-2.8738,0;7.0877,-1.7046,0;8.2856,1.5458,0;-1.506,-.8556,0;.4868,-2.6057,0;6.918,-.7191,0;7.517,.9061,0;3.5288,.8513,0;6.7483,.2664,0;5.6404,1.5977,0;6.5797,-2.5793,0;-1,.007,0;-.0076,-1.7364,0;5.4712,-1.2484,0;.2628,1.3007,0;1.754,-1.3155,0;1.5511,1.9064,0;2.1083,2.2257,0;3.6058,-1.3901,0;3.0507,-1.0666,0;2.9435,2.2253,0;3.4996,1.9011,0;4.4516,1.3458,0;5.0086,1.0233,0;2.7731,.4107,0;5.4233,-.3502,0;4.4437,-1.3949,0;4.5529,-2.4896,0;5.1929,-3.258,0;4.4887,-3.1938,0;7.5804,-1.6198,0;6.5949,-1.7895,0;7.1725,-2.1974,0;8.6054,1.1615,0;7.9658,1.9301,0;8.6699,1.8656,0;-1.0747,-1.1086,0;-1.9373,-.6026,0;-1.759,-1.2868,0;.0521,-2.8529,0;.9214,-2.3586,0;.7339,-3.0404,0;6.4253,-.804,0;7.4108,-.6343,0;7.1971,1.2904,0;7.8368,.5218,0;
Duplicates	ChEBI27662_s0_p0;ChEBI36381_p0;ChEBI36382_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27662_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27662_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27662_s0_p0.sdf