CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8589_p7 (3843)

Formula C₁₉H₂₈NO₃

MW 318.44

InChIKey BBVFHYCHEWCGBH-CEFRILFJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 3.3902

PSA 39.97

MR 96.3667

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.27192

PM7_Total_Energy_ev -3777.16002

PM7_Electronic_Energy_ev -30893.80255

PM7_Dipole_Debye 9.83274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.292

PM7_LUMO_Energy_ev -3.343

PM7_COSMO_Area_square_ang 352.48

PM7_COSMO_Volue_cubic_ang 406.12

PM7_Electron_Affinity_ev 3.343

PM7_Ionization_Energy_ev 11.292

PM7_Energy_Gap_ev 7.949

PM7_Global_Hardness_ev 3.9745

PM7_Global_Softness_ev 0.2516039753428104

PM7_Chemical_Potential_ev -7.3175

PM7_Electronigativity_ev 7.3175

PM7_Back_Donation_Energy_ev -0.993625

PM7_Electrophilicity_ev 6.736168857717952

OPENEYE_Name 2-[(2~{R},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]acetaldehyde

SMILES c1c2c(cc(c1OC)OC)C3CC(C(C[NH+]3CC2)CC)CC=O

Canonical_SMILES O=CC[C@H]1C[C@@H]2[N@@H+](C[C@@H]1CC)CCc1c2cc(OC)c(c1)OC

InChI 1/C19H27NO3/c1-4-13-12-20-7-5-15-10-18(22-2)19(23-3)11-16(15)17(20)9-14(13)6-8-21/h8,10-11,13-14,17H,4-7,9,12H2,1-3H3/p+1/fC19H28NO3/h20H/q+1

InChI_3D 1S/C19H27NO3/c1-4-13-12-20-7-5-15-10-18(22-2)19(23-3)11-16(15)17(20)9-14(13)6-8-21/h8,10-11,13-14,17H,4-7,9,12H2,1-3H3/p+1/t13-,14-,17-/m0/s1

AuxInfo 1/1/N:15,16,17,19,8,18,10,7,9,1,2,11,14,13,3,4,12,5,6,20,21,22,23/F:m/rA:51cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;;s8;;s4s9;s9;s11s13;;;;s7s13;s14s15;s10s11s12;d7;s5s16;s6s17;s1;s2;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:.5098,.866,0;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;;.4981,-.8737,0;7.1135,-1.8529,0;2.0203,1.7335,0;3.5212,-.8973,0;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;-1.506,-.8556,0;.4868,-2.6057,0;6.1751,-1.5075,0;6.3865,1.092,0;3.5288,.8513,0;7.2835,-2.8384,0;-1,.007,0;-.0076,-1.7364,0;.2628,1.3007,0;1.754,-1.3155,0;7.4977,-1.5329,0;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;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;6.0023,-1.9767,0;6.3478,-1.0382,0;6.0667,1.4763,0;6.7064,.7076,0;3.7787,.4182,0;

Duplicates ChEBI8589_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8589_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8589_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8589_p7.sdf

Formula	C₁₉H₂₈NO₃
MW	318.44
InChIKey	BBVFHYCHEWCGBH-CEFRILFJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	3.3902
PSA	39.97
MR	96.3667
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.27192
PM7_Total_Energy_ev	-3777.16002
PM7_Electronic_Energy_ev	-30893.80255
PM7_Dipole_Debye	9.83274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.292
PM7_LUMO_Energy_ev	-3.343
PM7_COSMO_Area_square_ang	352.48
PM7_COSMO_Volue_cubic_ang	406.12
PM7_Electron_Affinity_ev	3.343
PM7_Ionization_Energy_ev	11.292
PM7_Energy_Gap_ev	7.949
PM7_Global_Hardness_ev	3.9745
PM7_Global_Softness_ev	0.2516039753428104
PM7_Chemical_Potential_ev	-7.3175
PM7_Electronigativity_ev	7.3175
PM7_Back_Donation_Energy_ev	-0.993625
PM7_Electrophilicity_ev	6.736168857717952
OPENEYE_Name	2-[(2~{R},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]acetaldehyde
SMILES	c1c2c(cc(c1OC)OC)C3CC(C(C[NH+]3CC2)CC)CC=O
Canonical_SMILES	O=CC[C@H]1C[C@@H]2[N@@H+](C[C@@H]1CC)CCc1c2cc(OC)c(c1)OC
InChI	1/C19H27NO3/c1-4-13-12-20-7-5-15-10-18(22-2)19(23-3)11-16(15)17(20)9-14(13)6-8-21/h8,10-11,13-14,17H,4-7,9,12H2,1-3H3/p+1/fC19H28NO3/h20H/q+1
InChI_3D	1S/C19H27NO3/c1-4-13-12-20-7-5-15-10-18(22-2)19(23-3)11-16(15)17(20)9-14(13)6-8-21/h8,10-11,13-14,17H,4-7,9,12H2,1-3H3/p+1/t13-,14-,17-/m0/s1
AuxInfo	1/1/N:15,16,17,19,8,18,10,7,9,1,2,11,14,13,3,4,12,5,6,20,21,22,23/F:m/rA:51cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;;s8;;s4s9;s9;s11s13;;;;s7s13;s14s15;s10s11s12;d7;s5s16;s6s17;s1;s2;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:.5098,.866,0;1.5058,-.8814,0;1.5098,.8605,0;2.0078,-.0133,0;;.4981,-.8737,0;7.1135,-1.8529,0;2.0203,1.7335,0;3.5212,-.8973,0;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;-1.506,-.8556,0;.4868,-2.6057,0;6.1751,-1.5075,0;6.3865,1.092,0;3.5288,.8513,0;7.2835,-2.8384,0;-1,.007,0;-.0076,-1.7364,0;.2628,1.3007,0;1.754,-1.3155,0;7.4977,-1.5329,0;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;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;6.0023,-1.9767,0;6.3478,-1.0382,0;6.0667,1.4763,0;6.7064,.7076,0;3.7787,.4182,0;
Duplicates	ChEBI8589_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8589_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8589_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8589_p7.sdf