CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2740_p0 (798)

Formula C₁₉H₂₉NO₄

MW 335.44

InChIKey UYQRWUWLBSTWCM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 2.675

PSA 62.16

MR 98.3888

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.38042

PM7_Total_Energy_ev -4092.07566

PM7_Electronic_Energy_ev -33731.13618

PM7_Dipole_Debye 1.80674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.769

PM7_LUMO_Energy_ev 0.077

PM7_COSMO_Area_square_ang 363.98

PM7_COSMO_Volue_cubic_ang 419.84

PM7_Electron_Affinity_ev -0.077

PM7_Ionization_Energy_ev 8.769

PM7_Energy_Gap_ev 8.846

PM7_Global_Hardness_ev 4.423

PM7_Global_Softness_ev 0.22609088853719195

PM7_Chemical_Potential_ev -4.346

PM7_Electronigativity_ev 4.346

PM7_Back_Donation_Energy_ev -1.10575

PM7_Electrophilicity_ev 2.1351702464390687

OPENEYE_Name (2~{R},3~{R},5~{R},11~{b}~{S})-3-ethyl-2-(2-hydroxyethyl)-9,10-dimethoxy-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-8-ol

SMILES c1c2c(c(c(c1OC)OC)O)CCN3C2CC(C(C3)CC)CCO

Canonical_SMILES OCC[C@H]1C[C@@H]2N(C[C@@H]1CC)CCc1c2cc(OC)c(c1O)OC

InChI 1/C19H29NO4/c1-4-12-11-20-7-5-14-15(16(20)9-13(12)6-8-21)10-17(23-2)19(24-3)18(14)22/h10,12-13,16,21-22H,4-9,11H2,1-3H3

InChI_3D 1S/C19H29NO4/c1-4-12-11-20-7-5-14-15(16(20)9-13(12)6-8-21)10-17(23-2)19(24-3)18(14)22/h10,12-13,16,21-22H,4-9,11H2,1-3H3/t12-,13-,16-/m0/s1

AuxInfo 1/0/N:14,15,16,18,7,17,9,19,8,1,10,13,12,3,2,11,4,5,6,20,22,21,23,24/rA:53cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;s3;;s7;;s2s8;s8;s10s12;;;;s12;s13s14;s17;s9s10s11;s5;s19;s4s15;s6s16;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;/rC:1.5058,-.8814,0;2.0078,-.0133,0;1.5098,.8605,0;.4981,-.8737,0;.5098,.866,0;;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;.4868,-2.6057,0;-1.506,-.8556,0;6.1751,-1.5075,0;6.3865,1.092,0;7.1135,-1.8529,0;3.5288,.8513,0;.0159,1.7355,0;8.0519,-2.1984,0;-.0076,-1.7364,0;-1,.007,0;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;4.4437,-1.3949,0;5.4233,-.3502,0;6.8353,2.116,0;7.475,1.3473,0;7.5394,2.0515,0;.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;6.3478,-1.0382,0;6.0023,-1.9767,0;6.0667,1.4763,0;6.7063,.7076,0;7.2862,-1.3837,0;6.9408,-2.3221,0;-.4841,1.739,0;8.4361,-1.8784,0;

Duplicates ChEBI2740_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2740_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2740_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2740_p0.sdf

Formula	C₁₉H₂₉NO₄
MW	335.44
InChIKey	UYQRWUWLBSTWCM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	2.675
PSA	62.16
MR	98.3888
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.38042
PM7_Total_Energy_ev	-4092.07566
PM7_Electronic_Energy_ev	-33731.13618
PM7_Dipole_Debye	1.80674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.769
PM7_LUMO_Energy_ev	0.077
PM7_COSMO_Area_square_ang	363.98
PM7_COSMO_Volue_cubic_ang	419.84
PM7_Electron_Affinity_ev	-0.077
PM7_Ionization_Energy_ev	8.769
PM7_Energy_Gap_ev	8.846
PM7_Global_Hardness_ev	4.423
PM7_Global_Softness_ev	0.22609088853719195
PM7_Chemical_Potential_ev	-4.346
PM7_Electronigativity_ev	4.346
PM7_Back_Donation_Energy_ev	-1.10575
PM7_Electrophilicity_ev	2.1351702464390687
OPENEYE_Name	(2~{R},3~{R},5~{R},11~{b}~{S})-3-ethyl-2-(2-hydroxyethyl)-9,10-dimethoxy-2,3,4,6,7,11~{b}-hexahydro-1~{H}-benzo[a]quinolizin-8-ol
SMILES	c1c2c(c(c(c1OC)OC)O)CCN3C2CC(C(C3)CC)CCO
Canonical_SMILES	OCC[C@H]1C[C@@H]2N(C[C@@H]1CC)CCc1c2cc(OC)c(c1O)OC
InChI	1/C19H29NO4/c1-4-12-11-20-7-5-14-15(16(20)9-13(12)6-8-21)10-17(23-2)19(24-3)18(14)22/h10,12-13,16,21-22H,4-9,11H2,1-3H3
InChI_3D	1S/C19H29NO4/c1-4-12-11-20-7-5-14-15(16(20)9-13(12)6-8-21)10-17(23-2)19(24-3)18(14)22/h10,12-13,16,21-22H,4-9,11H2,1-3H3/t12-,13-,16-/m0/s1
AuxInfo	1/0/N:14,15,16,18,7,17,9,19,8,1,10,13,12,3,2,11,4,5,6,20,22,21,23,24/rA:53cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;s3;;s7;;s2s8;s8;s10s12;;;;s12;s13s14;s17;s9s10s11;s5;s19;s4s15;s6s16;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;/rC:1.5058,-.8814,0;2.0078,-.0133,0;1.5098,.8605,0;.4981,-.8737,0;.5098,.866,0;;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;.4868,-2.6057,0;-1.506,-.8556,0;6.1751,-1.5075,0;6.3865,1.092,0;7.1135,-1.8529,0;3.5288,.8513,0;.0159,1.7355,0;8.0519,-2.1984,0;-.0076,-1.7364,0;-1,.007,0;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;4.4437,-1.3949,0;5.4233,-.3502,0;6.8353,2.116,0;7.475,1.3473,0;7.5394,2.0515,0;.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;6.3478,-1.0382,0;6.0023,-1.9767,0;6.0667,1.4763,0;6.7063,.7076,0;7.2862,-1.3837,0;6.9408,-2.3221,0;-.4841,1.739,0;8.4361,-1.8784,0;
Duplicates	ChEBI2740_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2740_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2740_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2740_p0.sdf