CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8622_p0 (3873)

Formula C₂₈H₃₆N₂O₄

MW 464.6

InChIKey NCALAYAMQHIWMN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 4.1723

PSA 63.52

MR 142.876

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.1594

PM7_Total_Energy_ev -5477.67182

PM7_Electronic_Energy_ev -53167.62761

PM7_Dipole_Debye 2.74019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.368

PM7_LUMO_Energy_ev -0.393

PM7_COSMO_Area_square_ang 476.55

PM7_COSMO_Volue_cubic_ang 574.33

PM7_Electron_Affinity_ev 0.393

PM7_Ionization_Energy_ev 8.368

PM7_Energy_Gap_ev 7.975

PM7_Global_Hardness_ev 3.9875

PM7_Global_Softness_ev 0.2507836990595611

PM7_Chemical_Potential_ev -4.3805

PM7_Electronigativity_ev 4.3805

PM7_Back_Donation_Energy_ev -0.996875

PM7_Electrophilicity_ev 2.406116645768025

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

SMILES c1c2c(cc(c1OC)O)CCN=C2CC3CC4c5cc(c(cc5CCN4CC3CC)OC)OC

Canonical_SMILES CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1CC1=NCCc2c1cc(OC)c(c2)O)cc(c(c3)OC)OC

InChI 1/C28H36N2O4/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/h12-15,17,20,24,31H,5-11,16H2,1-4H3

InChI_3D 1S/C28H36N2O4/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/h12-15,17,20,24,31H,5-11,16H2,1-4H3/t17-,20-,24-/m0/s1

AuxInfo 1/0/N:23,24,25,26,28,14,15,17,18,27,16,2,3,1,4,19,22,6,7,21,5,8,13,20,10,9,11,12,29,30,31,32,33,34/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3;d4s7;s1;s2d9;s3;s4d11;s5;s6;s7;;s14;s15;;s8s16;s16;s19s21;;;;;s13s21;s22s23;d13s17;s18s19s20;s10;s9s24;s11s25;s12s26;s1;s2;s3;s4;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;/rC:6.5109,-3.4872,0;8.4065,-4.1787,0;.5098,.866,0;1.5058,-.8814,0;7.288,-2.8439,0;8.2344,-3.1937,0;1.5098,.8605,0;2.0078,-.0133,0;6.6912,-4.4798,0;7.639,-4.8256,0;;.4981,-.8737,0;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;4.4127,-5.2677,0;-1.506,-.8556,0;.4868,-2.6057,0;6.1751,-1.5075,0;6.3865,1.092,0;7.8926,-1.2086,0;3.5288,.8513,0;7.8134,-5.8102,0;5.3531,-5.6076,0;-1,.007,0;-.0076,-1.7364,0;6.0412,-3.3158,0;8.8764,-4.3496,0;.2628,1.3007,0;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;7.475,1.3473,0;6.8353,2.116,0;7.5394,2.0515,0;4.5827,-4.7975,0;4.2427,-5.7379,0;3.9425,-5.0977,0;-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;6.0023,-1.9767,0;6.3478,-1.0382,0;6.0667,1.4763,0;6.7064,.7076,0;8.2833,-5.9809,0;

Duplicates ChEBI8622_p0;ChEBI181080_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8622_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8622_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8622_p0.sdf

Formula	C₂₈H₃₆N₂O₄
MW	464.6
InChIKey	NCALAYAMQHIWMN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	4.1723
PSA	63.52
MR	142.876
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.1594
PM7_Total_Energy_ev	-5477.67182
PM7_Electronic_Energy_ev	-53167.62761
PM7_Dipole_Debye	2.74019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.368
PM7_LUMO_Energy_ev	-0.393
PM7_COSMO_Area_square_ang	476.55
PM7_COSMO_Volue_cubic_ang	574.33
PM7_Electron_Affinity_ev	0.393
PM7_Ionization_Energy_ev	8.368
PM7_Energy_Gap_ev	7.975
PM7_Global_Hardness_ev	3.9875
PM7_Global_Softness_ev	0.2507836990595611
PM7_Chemical_Potential_ev	-4.3805
PM7_Electronigativity_ev	4.3805
PM7_Back_Donation_Energy_ev	-0.996875
PM7_Electrophilicity_ev	2.406116645768025
OPENEYE_Name	1-[[(2~{R},3~{R},5~{R},11~{b}~{S})-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-3,4-dihydroisoquinolin-6-ol
SMILES	c1c2c(cc(c1OC)O)CCN=C2CC3CC4c5cc(c(cc5CCN4CC3CC)OC)OC
Canonical_SMILES	CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1CC1=NCCc2c1cc(OC)c(c2)O)cc(c(c3)OC)OC
InChI	1/C28H36N2O4/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/h12-15,17,20,24,31H,5-11,16H2,1-4H3
InChI_3D	1S/C28H36N2O4/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/h12-15,17,20,24,31H,5-11,16H2,1-4H3/t17-,20-,24-/m0/s1
AuxInfo	1/0/N:23,24,25,26,28,14,15,17,18,27,16,2,3,1,4,19,22,6,7,21,5,8,13,20,10,9,11,12,29,30,31,32,33,34/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3;d4s7;s1;s2d9;s3;s4d11;s5;s6;s7;;s14;s15;;s8s16;s16;s19s21;;;;;s13s21;s22s23;d13s17;s18s19s20;s10;s9s24;s11s25;s12s26;s1;s2;s3;s4;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;/rC:6.5109,-3.4872,0;8.4065,-4.1787,0;.5098,.866,0;1.5058,-.8814,0;7.288,-2.8439,0;8.2344,-3.1937,0;1.5098,.8605,0;2.0078,-.0133,0;6.6912,-4.4798,0;7.639,-4.8256,0;;.4981,-.8737,0;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;4.4127,-5.2677,0;-1.506,-.8556,0;.4868,-2.6057,0;6.1751,-1.5075,0;6.3865,1.092,0;7.8926,-1.2086,0;3.5288,.8513,0;7.8134,-5.8102,0;5.3531,-5.6076,0;-1,.007,0;-.0076,-1.7364,0;6.0412,-3.3158,0;8.8764,-4.3496,0;.2628,1.3007,0;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;7.475,1.3473,0;6.8353,2.116,0;7.5394,2.0515,0;4.5827,-4.7975,0;4.2427,-5.7379,0;3.9425,-5.0977,0;-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;6.0023,-1.9767,0;6.3478,-1.0382,0;6.0667,1.4763,0;6.7064,.7076,0;8.2833,-5.9809,0;
Duplicates	ChEBI8622_p0;ChEBI181080_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8622_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8622_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8622_p0.sdf