CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2535_p7 (650)

Formula C₂₈H₃₇N₂O₅

MW 481.61

InChIKey RVJBPTBCDSPZDC-HBGTUBTENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 4.0921

PSA 84.95

MR 145.862

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.53501

PM7_Total_Energy_ev -5780.73297

PM7_Electronic_Energy_ev -56882.94421

PM7_Dipole_Debye 7.14119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.647

PM7_LUMO_Energy_ev -3.233

PM7_COSMO_Area_square_ang 482.08

PM7_COSMO_Volue_cubic_ang 588.02

PM7_Electron_Affinity_ev 3.233

PM7_Ionization_Energy_ev 10.647

PM7_Energy_Gap_ev 7.414

PM7_Global_Hardness_ev 3.707

PM7_Global_Softness_ev 0.2697599136768276

PM7_Chemical_Potential_ev -6.94

PM7_Electronigativity_ev 6.94

PM7_Back_Donation_Energy_ev -0.92675

PM7_Electrophilicity_ev 6.4963042891826275

OPENEYE_Name (2~{R},3~{R},5~{R},11~{b}~{S})-3-ethyl-2-[(6-hydroxy-7-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-9,10-dimethoxy-1,2,3,4,5,6,7,11~{b}-octahydrobenzo[a]quinolizin-5-ium-8-ol

SMILES c1c2c(cc(c1OC)O)CCN=C2CC3CC4c5cc(c(c(c5CC[NH+]4CC3CC)O)OC)OC

Canonical_SMILES CC[C@H]1C[N@H+]2CCc3c([C@@H]2C[C@@H]1CC1=NCCc2c1cc(OC)c(c2)O)cc(c(c3O)OC)OC

InChI 1/C28H36N2O5/c1-5-16-15-30-9-7-19-21(14-26(34-3)28(35-4)27(19)32)23(30)11-18(16)10-22-20-13-25(33-2)24(31)12-17(20)6-8-29-22/h12-14,16,18,23,31-32H,5-11,15H2,1-4H3/p+1/fC28H37N2O5/h30H/q+1

InChI_3D 1S/C28H36N2O5/c1-5-16-15-30-9-7-19-21(14-26(34-3)28(35-4)27(19)32)23(30)11-18(16)10-22-20-13-25(33-2)24(31)12-17(20)6-8-29-22/h12-14,16,18,23,31-32H,5-11,15H2,1-4H3/p+1/t16-,18-,23-/m0/s1

AuxInfo 1/1/N:23,24,25,26,28,14,15,17,18,27,16,2,1,3,19,22,5,21,7,4,6,13,20,9,8,10,11,12,29,30,31,32,33,34,35/F:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;d3;s6;s1;s2d8;s3;d7;d10s11;s4;s5;s7;;s14;s15;;s6s16;s16;s19s21;;;;;s13s21;s22s23;d13s17;s18s19s20;s9;s11;s8s24;s10s25;s12s26;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s31;s32;s30;/rC:6.5109,-3.4872,0;8.4065,-4.1787,0;1.5058,-.8814,0;7.288,-2.8439,0;8.2344,-3.1937,0;2.0078,-.0133,0;1.5098,.8605,0;6.6912,-4.4798,0;7.639,-4.8256,0;.4981,-.8737,0;.5098,.866,0;;7.1135,-1.8529,0;9.0061,-2.5525,0;2.0203,1.7335,0;3.5212,-.8973,0;8.8387,-1.5584,0;3.0288,1.7326,0;4.5383,.8534,0;3.0202,-.024,0;4.5328,-.9029,0;5.0414,-.0275,0;7.1551,1.7317,0;6.1024,-6.1087,0;.4868,-2.6057,0;-1.506,-.8556,0;6.1751,-1.5075,0;6.3865,1.092,0;7.8926,-1.2086,0;3.5288,.8513,0;7.8134,-5.8102,0;.0159,1.7355,0;5.9266,-5.1243,0;-.0076,-1.7364,0;-1,.007,0;6.0412,-3.3158,0;8.8764,-4.3496,0;1.754,-1.3155,0;9.4771,-2.3847,0;9.2536,-2.987,0;1.5511,1.9064,0;2.1083,2.2257,0;3.6058,-1.3901,0;3.0507,-1.0666,0;8.9285,-1.0665,0;9.3387,-1.5618,0;2.9435,2.2253,0;3.4996,1.9011,0;4.4516,1.3458,0;5.0086,1.0233,0;2.7731,.4107,0;4.4437,-1.3949,0;5.4233,-.3502,0;6.8353,2.116,0;7.475,1.3473,0;7.5394,2.0515,0;6.5946,-6.0208,0;5.6102,-6.1966,0;6.1903,-6.6009,0;.9214,-2.3586,0;.0521,-2.8529,0;.7339,-3.0404,0;-1.9373,-.6026,0;-1.0747,-1.1086,0;-1.759,-1.2868,0;6.0023,-1.9767,0;6.3478,-1.0382,0;6.0667,1.4763,0;6.7063,.7076,0;8.2833,-5.9809,0;-.4841,1.739,0;3.7786,.4182,0;

Duplicates ChEBI2535_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2535_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2535_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2535_p7.sdf

Formula	C₂₈H₃₇N₂O₅
MW	481.61
InChIKey	RVJBPTBCDSPZDC-HBGTUBTENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	4.0921
PSA	84.95
MR	145.862
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.53501
PM7_Total_Energy_ev	-5780.73297
PM7_Electronic_Energy_ev	-56882.94421
PM7_Dipole_Debye	7.14119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.647
PM7_LUMO_Energy_ev	-3.233
PM7_COSMO_Area_square_ang	482.08
PM7_COSMO_Volue_cubic_ang	588.02
PM7_Electron_Affinity_ev	3.233
PM7_Ionization_Energy_ev	10.647
PM7_Energy_Gap_ev	7.414
PM7_Global_Hardness_ev	3.707
PM7_Global_Softness_ev	0.2697599136768276
PM7_Chemical_Potential_ev	-6.94
PM7_Electronigativity_ev	6.94
PM7_Back_Donation_Energy_ev	-0.92675
PM7_Electrophilicity_ev	6.4963042891826275
OPENEYE_Name	(2~{R},3~{R},5~{R},11~{b}~{S})-3-ethyl-2-[(6-hydroxy-7-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-9,10-dimethoxy-1,2,3,4,5,6,7,11~{b}-octahydrobenzo[a]quinolizin-5-ium-8-ol
SMILES	c1c2c(cc(c1OC)O)CCN=C2CC3CC4c5cc(c(c(c5CC[NH+]4CC3CC)O)OC)OC
Canonical_SMILES	CC[C@H]1C[N@H+]2CCc3c([C@@H]2C[C@@H]1CC1=NCCc2c1cc(OC)c(c2)O)cc(c(c3O)OC)OC
InChI	1/C28H36N2O5/c1-5-16-15-30-9-7-19-21(14-26(34-3)28(35-4)27(19)32)23(30)11-18(16)10-22-20-13-25(33-2)24(31)12-17(20)6-8-29-22/h12-14,16,18,23,31-32H,5-11,15H2,1-4H3/p+1/fC28H37N2O5/h30H/q+1
InChI_3D	1S/C28H36N2O5/c1-5-16-15-30-9-7-19-21(14-26(34-3)28(35-4)27(19)32)23(30)11-18(16)10-22-20-13-25(33-2)24(31)12-17(20)6-8-29-22/h12-14,16,18,23,31-32H,5-11,15H2,1-4H3/p+1/t16-,18-,23-/m0/s1
AuxInfo	1/1/N:23,24,25,26,28,14,15,17,18,27,16,2,1,3,19,22,5,21,7,4,6,13,20,9,8,10,11,12,29,30,31,32,33,34,35/F:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;d3;s6;s1;s2d8;s3;d7;d10s11;s4;s5;s7;;s14;s15;;s6s16;s16;s19s21;;;;;s13s21;s22s23;d13s17;s18s19s20;s9;s11;s8s24;s10s25;s12s26;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s31;s32;s30;/rC:6.5109,-3.4872,0;8.4065,-4.1787,0;1.5058,-.8814,0;7.288,-2.8439,0;8.2344,-3.1937,0;2.0078,-.0133,0;1.5098,.8605,0;6.6912,-4.4798,0;7.639,-4.8256,0;.4981,-.8737,0;.5098,.866,0;;7.1135,-1.8529,0;9.0061,-2.5525,0;2.0203,1.7335,0;3.5212,-.8973,0;8.8387,-1.5584,0;3.0288,1.7326,0;4.5383,.8534,0;3.0202,-.024,0;4.5328,-.9029,0;5.0414,-.0275,0;7.1551,1.7317,0;6.1024,-6.1087,0;.4868,-2.6057,0;-1.506,-.8556,0;6.1751,-1.5075,0;6.3865,1.092,0;7.8926,-1.2086,0;3.5288,.8513,0;7.8134,-5.8102,0;.0159,1.7355,0;5.9266,-5.1243,0;-.0076,-1.7364,0;-1,.007,0;6.0412,-3.3158,0;8.8764,-4.3496,0;1.754,-1.3155,0;9.4771,-2.3847,0;9.2536,-2.987,0;1.5511,1.9064,0;2.1083,2.2257,0;3.6058,-1.3901,0;3.0507,-1.0666,0;8.9285,-1.0665,0;9.3387,-1.5618,0;2.9435,2.2253,0;3.4996,1.9011,0;4.4516,1.3458,0;5.0086,1.0233,0;2.7731,.4107,0;4.4437,-1.3949,0;5.4233,-.3502,0;6.8353,2.116,0;7.475,1.3473,0;7.5394,2.0515,0;6.5946,-6.0208,0;5.6102,-6.1966,0;6.1903,-6.6009,0;.9214,-2.3586,0;.0521,-2.8529,0;.7339,-3.0404,0;-1.9373,-.6026,0;-1.0747,-1.1086,0;-1.759,-1.2868,0;6.0023,-1.9767,0;6.3478,-1.0382,0;6.0667,1.4763,0;6.7063,.7076,0;8.2833,-5.9809,0;-.4841,1.739,0;3.7786,.4182,0;
Duplicates	ChEBI2535_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2535_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2535_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2535_p7.sdf