CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106027_p7 (6317)

Formula C₁₉H₂₄NO₃

MW 314.4

InChIKey XPJMFYKZWMSEIT-WDQLHXRHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 2.6379

PSA 50.97

MR 92.2007

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.11036

PM7_Total_Energy_ev -3721.9218

PM7_Electronic_Energy_ev -30758.23888

PM7_Dipole_Debye 14.11086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.42

PM7_LUMO_Energy_ev -3.798

PM7_COSMO_Area_square_ang 322.72

PM7_COSMO_Volue_cubic_ang 388.06

PM7_Electron_Affinity_ev 3.798

PM7_Ionization_Energy_ev 11.42

PM7_Energy_Gap_ev 7.622

PM7_Global_Hardness_ev 3.811

PM7_Global_Softness_ev 0.26239832065074786

PM7_Chemical_Potential_ev -7.609

PM7_Electronigativity_ev 7.609

PM7_Back_Donation_Energy_ev -0.95275

PM7_Electrophilicity_ev 7.596022172658095

OPENEYE_Name (3~{R},4~{a}~{R},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-9-hydroxy-1,2,3,4,4~{a},5,6,7~{a}-octahydrobenzofuro[3,2-e]isoquinolin-3-ium-7-one

SMILES c1cc2c(c(c1)O)OC3C24CC[NH+](CC4CCC3=O)CC5CC5

Canonical_SMILES O=C1CC[C@@H]2[C@@]3([C@H]1Oc1c3cccc1O)CC[N@@H+](C2)CC1CC1

InChI 1/C19H23NO3/c21-15-3-1-2-14-17(15)23-18-16(22)7-6-13-11-20(10-12-4-5-12)9-8-19(13,14)18/h1-3,12-13,18,21H,4-11H2/p+1/fC19H24NO3/h20H/q+1

InChI_3D 1S/C19H23NO3/c21-15-3-1-2-14-17(15)23-18-16(22)7-6-13-11-20(10-12-4-5-12)9-8-19(13,14)18/h1-3,12-13,18,21H,4-11H2/p+1/t13-,18-,19-/m0/s1

AuxInfo 1/1/N:1,2,3,10,11,9,8,12,13,19,14,17,16,4,6,7,5,15,18,20,23,21,22/E:(4,5)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s7;s8;;s10;;s12;;s7;s9s14;s10s11;s4s12s15s16;s17;s13s14s19;d7;s5s15;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s23;s20;/rC:.0174,4.1889,0;-.9802,4.1188,0;.4554,5.0879,0;-1.5397,4.9477,0;-1.1016,5.8466,0;-.1041,5.9167,0;-3.6438,6.4129,0;-4.4096,5.7698,0;-4.2356,4.7851,0;;1,0,0;-1.5902,4.7448,0;-1.4162,3.7601,0;-3.1218,3.4587,0;-2.704,6.0712,0;-3.2958,4.4434,0;.5,.8682,0;-2.53,5.0865,0;-.841,1.9926,0;-2.182,3.117,0;-3.8178,7.3976,0;-1.8212,6.541,0;.334,6.8157,0;.2971,3.7745,0;-1.1992,3.6694,0;.9542,5.123,0;-4.8794,5.5987,0;-4.6598,6.2028,0;-4.3223,4.2927,0;-4.7356,4.7849,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-1.5035,5.2372,0;-1.0902,4.745,0;-.9464,3.9312,0;-1.166,3.3271,0;-3.2084,2.9662,0;-3.6218,3.4585,0;-2.739,6.57,0;-3.3828,4.9358,0;.8831,1.1895,0;-1.1622,1.6095,0;-.5197,2.3757,0;.0542,7.2301,0;-2.4318,2.6839,0;

Duplicates CHEMBL106027_p7;CHEMBL106910_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106027_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106027_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106027_p7.sdf

Formula	C₁₉H₂₄NO₃
MW	314.4
InChIKey	XPJMFYKZWMSEIT-WDQLHXRHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	2.6379
PSA	50.97
MR	92.2007
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.11036
PM7_Total_Energy_ev	-3721.9218
PM7_Electronic_Energy_ev	-30758.23888
PM7_Dipole_Debye	14.11086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.42
PM7_LUMO_Energy_ev	-3.798
PM7_COSMO_Area_square_ang	322.72
PM7_COSMO_Volue_cubic_ang	388.06
PM7_Electron_Affinity_ev	3.798
PM7_Ionization_Energy_ev	11.42
PM7_Energy_Gap_ev	7.622
PM7_Global_Hardness_ev	3.811
PM7_Global_Softness_ev	0.26239832065074786
PM7_Chemical_Potential_ev	-7.609
PM7_Electronigativity_ev	7.609
PM7_Back_Donation_Energy_ev	-0.95275
PM7_Electrophilicity_ev	7.596022172658095
OPENEYE_Name	(3~{R},4~{a}~{R},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-9-hydroxy-1,2,3,4,4~{a},5,6,7~{a}-octahydrobenzofuro[3,2-e]isoquinolin-3-ium-7-one
SMILES	c1cc2c(c(c1)O)OC3C24CC[NH+](CC4CCC3=O)CC5CC5
Canonical_SMILES	O=C1CC[C@@H]2[C@@]3([C@H]1Oc1c3cccc1O)CC[N@@H+](C2)CC1CC1
InChI	1/C19H23NO3/c21-15-3-1-2-14-17(15)23-18-16(22)7-6-13-11-20(10-12-4-5-12)9-8-19(13,14)18/h1-3,12-13,18,21H,4-11H2/p+1/fC19H24NO3/h20H/q+1
InChI_3D	1S/C19H23NO3/c21-15-3-1-2-14-17(15)23-18-16(22)7-6-13-11-20(10-12-4-5-12)9-8-19(13,14)18/h1-3,12-13,18,21H,4-11H2/p+1/t13-,18-,19-/m0/s1
AuxInfo	1/1/N:1,2,3,10,11,9,8,12,13,19,14,17,16,4,6,7,5,15,18,20,23,21,22/E:(4,5)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s7;s8;;s10;;s12;;s7;s9s14;s10s11;s4s12s15s16;s17;s13s14s19;d7;s5s15;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s23;s20;/rC:.0174,4.1889,0;-.9802,4.1188,0;.4554,5.0879,0;-1.5397,4.9477,0;-1.1016,5.8466,0;-.1041,5.9167,0;-3.6438,6.4129,0;-4.4096,5.7698,0;-4.2356,4.7851,0;;1,0,0;-1.5902,4.7448,0;-1.4162,3.7601,0;-3.1218,3.4587,0;-2.704,6.0712,0;-3.2958,4.4434,0;.5,.8682,0;-2.53,5.0865,0;-.841,1.9926,0;-2.182,3.117,0;-3.8178,7.3976,0;-1.8212,6.541,0;.334,6.8157,0;.2971,3.7745,0;-1.1992,3.6694,0;.9542,5.123,0;-4.8794,5.5987,0;-4.6598,6.2028,0;-4.3223,4.2927,0;-4.7356,4.7849,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-1.5035,5.2372,0;-1.0902,4.745,0;-.9464,3.9312,0;-1.166,3.3271,0;-3.2084,2.9662,0;-3.6218,3.4585,0;-2.739,6.57,0;-3.3828,4.9358,0;.8831,1.1895,0;-1.1622,1.6095,0;-.5197,2.3757,0;.0542,7.2301,0;-2.4318,2.6839,0;
Duplicates	CHEMBL106027_p7;CHEMBL106910_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106027_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106027_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106027_p7.sdf