CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2740_p7 (799)

Formula C₁₉H₃₀NO₄

MW 336.45

InChIKey UYQRWUWLBSTWCM-OFVBNSSJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 2.8892

PSA 63.36

MR 99.3515

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.13764

PM7_Total_Energy_ev -4099.80829

PM7_Electronic_Energy_ev -34215.5591

PM7_Dipole_Debye 5.44581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.123

PM7_LUMO_Energy_ev -3.506

PM7_COSMO_Area_square_ang 363.6

PM7_COSMO_Volue_cubic_ang 422

PM7_Electron_Affinity_ev 3.506

PM7_Ionization_Energy_ev 12.123

PM7_Energy_Gap_ev 8.617

PM7_Global_Hardness_ev 4.3085

PM7_Global_Softness_ev 0.23209933851688522

PM7_Chemical_Potential_ev -7.8145

PM7_Electronigativity_ev 7.8145

PM7_Back_Donation_Energy_ev -1.077125

PM7_Electrophilicity_ev 7.08673671231287

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

SMILES c1c2c(c(c(c1OC)OC)O)CC[NH+]3C2CC(C(C3)CC)CCO

Canonical_SMILES OCC[C@H]1C[C@@H]2[N@@H+](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/p+1/fC19H30NO4/h20H/q+1

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/p+1/t12-,13-,16-/m0/s1

AuxInfo 1/1/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/F:m/rA:54cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;3.7786,.4182,0;

Duplicates ChEBI2740_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2740_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2740_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2740_p7.sdf

Formula	C₁₉H₃₀NO₄
MW	336.45
InChIKey	UYQRWUWLBSTWCM-OFVBNSSJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	2.8892
PSA	63.36
MR	99.3515
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.13764
PM7_Total_Energy_ev	-4099.80829
PM7_Electronic_Energy_ev	-34215.5591
PM7_Dipole_Debye	5.44581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.123
PM7_LUMO_Energy_ev	-3.506
PM7_COSMO_Area_square_ang	363.6
PM7_COSMO_Volue_cubic_ang	422
PM7_Electron_Affinity_ev	3.506
PM7_Ionization_Energy_ev	12.123
PM7_Energy_Gap_ev	8.617
PM7_Global_Hardness_ev	4.3085
PM7_Global_Softness_ev	0.23209933851688522
PM7_Chemical_Potential_ev	-7.8145
PM7_Electronigativity_ev	7.8145
PM7_Back_Donation_Energy_ev	-1.077125
PM7_Electrophilicity_ev	7.08673671231287
OPENEYE_Name	(2~{R},3~{R},5~{R},11~{b}~{S})-3-ethyl-2-(2-hydroxyethyl)-9,10-dimethoxy-1,2,3,4,5,6,7,11~{b}-octahydrobenzo[a]quinolizin-5-ium-8-ol
SMILES	c1c2c(c(c(c1OC)OC)O)CC[NH+]3C2CC(C(C3)CC)CCO
Canonical_SMILES	OCC[C@H]1C[C@@H]2[N@@H+](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/p+1/fC19H30NO4/h20H/q+1
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/p+1/t12-,13-,16-/m0/s1
AuxInfo	1/1/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/F:m/rA:54cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;3.7786,.4182,0;
Duplicates	ChEBI2740_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2740_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2740_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2740_p7.sdf