CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3533_p7 (1351)

Formula C₂₈H₄₀N₂O₄

MW 468.64

InChIKey DTGZHCFJNDAHEN-AKWLCEGWNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 74

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 5.3355

PSA 68.97

MR 144.507

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 199.8722

PM7_Total_Energy_ev -5517.75204

PM7_Electronic_Energy_ev -54556.17698

PM7_Dipole_Debye 12.02017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.061

PM7_LUMO_Energy_ev -5.461

PM7_COSMO_Area_square_ang 494.75

PM7_COSMO_Volue_cubic_ang 586.08

PM7_Electron_Affinity_ev 5.461

PM7_Ionization_Energy_ev 13.061

PM7_Energy_Gap_ev 7.6

PM7_Global_Hardness_ev 3.8

PM7_Global_Softness_ev 0.2631578947368421

PM7_Chemical_Potential_ev -9.261

PM7_Electronigativity_ev 9.261

PM7_Back_Donation_Energy_ev -0.95

PM7_Electrophilicity_ev 11.285015921052631

OPENEYE_Name (1~{R})-1-[[(2~{S},3~{R},5~{R},11~{b}~{S})-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11~{b}-octahydrobenzo[a]quinolizin-5-ium-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-6-ol

SMILES c1c2c(cc(c1O)OC)C([NH2+]CC2)CC3CC4c5cc(c(cc5CC[NH+]4CC3CC)OC)OC

Canonical_SMILES CC[C@H]1C[N@H+]2CCc3c([C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1cc(OC)c(c2)O)cc(c(c3)OC)OC

InChI 1/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/p+2/fC28H40N2O4/h29-30H/q+2

InChI_3D 1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/p+2/t17-,20-,23+,24-/m0/s1

AuxInfo 1/1/N:23,26,24,25,28,13,14,16,17,27,15,1,2,4,3,18,22,5,6,21,8,7,20,19,9,12,10,11,29,30,31,34,32,33/F:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3s6;d4s5;s1;s2;s3d10;s4d9;s5;s6;;s13;s14;;s7s15;s8;s15;s18s21;;;;;s20s21;s22s23;s16s20;s17s18s19;s9;s10s24;s11s25;s12s26;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s31;s29;s30;/rC:6.6059,-4.4651,0;.5098,.866,0;1.5058,-.8814,0;5.6004,-2.7157,0;7.1083,-3.6005,0;1.5098,.8605,0;2.0078,-.0133,0;6.6092,-2.7236,0;5.6022,-4.4661,0;;.4981,-.8737,0;5.0995,-3.5914,0;8.1116,-3.6066,0;2.0203,1.7335,0;3.5212,-.8973,0;8.6234,-2.738,0;3.0288,1.7326,0;4.5383,.8534,0;3.0202,-.024,0;7.1135,-1.8529,0;4.5328,-.9029,0;5.0414,-.0275,0;7.1551,1.7317,0;-1.506,-.8556,0;.4868,-2.6057,0;2.8504,-4.4598,0;6.1751,-1.5075,0;6.3865,1.092,0;8.1245,-1.8613,0;3.5288,.8513,0;5.1019,-5.3319,0;-1,.007,0;-.0076,-1.7364,0;3.3495,-3.5933,0;6.8556,-4.8983,0;.2628,1.3007,0;1.754,-1.3155,0;5.3512,-2.2822,0;8.5801,-3.7813,0;8.0213,-4.0984,0;1.5511,1.9064,0;2.1083,2.2257,0;3.6058,-1.3901,0;3.0507,-1.0666,0;9.0087,-2.4193,0;9.0039,-3.0624,0;2.9435,2.2253,0;3.4996,1.9011,0;4.4516,1.3458,0;5.0086,1.0233,0;2.7731,.4107,0;7.2033,-1.361,0;4.4437,-1.3949,0;5.4233,-.3502,0;7.475,1.3473,0;6.8353,2.116,0;7.5394,2.0515,0;-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;3.2837,-4.7094,0;2.4171,-4.2103,0;2.6008,-4.8931,0;6.0023,-1.9767,0;6.3478,-1.0382,0;6.0667,1.4763,0;6.7064,.7076,0;8.0414,-1.3683,0;5.3517,-5.7651,0;8.5955,-1.6936,0;3.7787,.4182,0;

Duplicates ChEBI3533_p7;ChEBI181712_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3533_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3533_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3533_p7.sdf

Formula	C₂₈H₄₀N₂O₄
MW	468.64
InChIKey	DTGZHCFJNDAHEN-AKWLCEGWNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	74
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	5.3355
PSA	68.97
MR	144.507
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	199.8722
PM7_Total_Energy_ev	-5517.75204
PM7_Electronic_Energy_ev	-54556.17698
PM7_Dipole_Debye	12.02017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.061
PM7_LUMO_Energy_ev	-5.461
PM7_COSMO_Area_square_ang	494.75
PM7_COSMO_Volue_cubic_ang	586.08
PM7_Electron_Affinity_ev	5.461
PM7_Ionization_Energy_ev	13.061
PM7_Energy_Gap_ev	7.6
PM7_Global_Hardness_ev	3.8
PM7_Global_Softness_ev	0.2631578947368421
PM7_Chemical_Potential_ev	-9.261
PM7_Electronigativity_ev	9.261
PM7_Back_Donation_Energy_ev	-0.95
PM7_Electrophilicity_ev	11.285015921052631
OPENEYE_Name	(1~{R})-1-[[(2~{S},3~{R},5~{R},11~{b}~{S})-3-ethyl-9,10-dimethoxy-1,2,3,4,5,6,7,11~{b}-octahydrobenzo[a]quinolizin-5-ium-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-6-ol
SMILES	c1c2c(cc(c1O)OC)C([NH2+]CC2)CC3CC4c5cc(c(cc5CC[NH+]4CC3CC)OC)OC
Canonical_SMILES	CC[C@H]1C[N@H+]2CCc3c([C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1cc(OC)c(c2)O)cc(c(c3)OC)OC
InChI	1/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/p+2/fC28H40N2O4/h29-30H/q+2
InChI_3D	1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/p+2/t17-,20-,23+,24-/m0/s1
AuxInfo	1/1/N:23,26,24,25,28,13,14,16,17,27,15,1,2,4,3,18,22,5,6,21,8,7,20,19,9,12,10,11,29,30,31,34,32,33/F:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3s6;d4s5;s1;s2;s3d10;s4d9;s5;s6;;s13;s14;;s7s15;s8;s15;s18s21;;;;;s20s21;s22s23;s16s20;s17s18s19;s9;s10s24;s11s25;s12s26;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s31;s29;s30;/rC:6.6059,-4.4651,0;.5098,.866,0;1.5058,-.8814,0;5.6004,-2.7157,0;7.1083,-3.6005,0;1.5098,.8605,0;2.0078,-.0133,0;6.6092,-2.7236,0;5.6022,-4.4661,0;;.4981,-.8737,0;5.0995,-3.5914,0;8.1116,-3.6066,0;2.0203,1.7335,0;3.5212,-.8973,0;8.6234,-2.738,0;3.0288,1.7326,0;4.5383,.8534,0;3.0202,-.024,0;7.1135,-1.8529,0;4.5328,-.9029,0;5.0414,-.0275,0;7.1551,1.7317,0;-1.506,-.8556,0;.4868,-2.6057,0;2.8504,-4.4598,0;6.1751,-1.5075,0;6.3865,1.092,0;8.1245,-1.8613,0;3.5288,.8513,0;5.1019,-5.3319,0;-1,.007,0;-.0076,-1.7364,0;3.3495,-3.5933,0;6.8556,-4.8983,0;.2628,1.3007,0;1.754,-1.3155,0;5.3512,-2.2822,0;8.5801,-3.7813,0;8.0213,-4.0984,0;1.5511,1.9064,0;2.1083,2.2257,0;3.6058,-1.3901,0;3.0507,-1.0666,0;9.0087,-2.4193,0;9.0039,-3.0624,0;2.9435,2.2253,0;3.4996,1.9011,0;4.4516,1.3458,0;5.0086,1.0233,0;2.7731,.4107,0;7.2033,-1.361,0;4.4437,-1.3949,0;5.4233,-.3502,0;7.475,1.3473,0;6.8353,2.116,0;7.5394,2.0515,0;-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;3.2837,-4.7094,0;2.4171,-4.2103,0;2.6008,-4.8931,0;6.0023,-1.9767,0;6.3478,-1.0382,0;6.0667,1.4763,0;6.7064,.7076,0;8.0414,-1.3683,0;5.3517,-5.7651,0;8.5955,-1.6936,0;3.7787,.4182,0;
Duplicates	ChEBI3533_p7;ChEBI181712_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3533_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3533_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/ChEBI3533_p7.sdf