CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104042_p7 (4167)

Formula C₁₉H₂₆NO₂

MW 300.42

InChIKey SQZBAUUHDXMUTO-YUYFKFMWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 3.4589

PSA 33.9

MR 92.0007

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.93525

PM7_Total_Energy_ev -3454.21861

PM7_Electronic_Energy_ev -29025.02307

PM7_Dipole_Debye 10.76404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.313

PM7_LUMO_Energy_ev -3.61

PM7_COSMO_Area_square_ang 318.12

PM7_COSMO_Volue_cubic_ang 382.46

PM7_Electron_Affinity_ev 3.61

PM7_Ionization_Energy_ev 11.313

PM7_Energy_Gap_ev 7.703

PM7_Global_Hardness_ev 3.8515

PM7_Global_Softness_ev 0.2596391016487083

PM7_Chemical_Potential_ev -7.4615

PM7_Electronigativity_ev 7.4615

PM7_Back_Donation_Energy_ev -0.962875

PM7_Electrophilicity_ev 7.227571368298066

OPENEYE_Name (3~{R},4~{a}~{R},7~{a}~{S},12~{b}~{S})-3-(cyclopropylmethyl)-2,3,4,4~{a},5,6,7,7~{a}-octahydro-1~{H}-benzofuro[3,2-e]isoquinolin-3-ium-9-ol

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

Canonical_SMILES Oc1cccc2c1O[C@@H]1[C@@]32CC[N@@H+](C[C@@H]3CCC1)CC1CC1

InChI 1/C19H25NO2/c21-16-5-2-4-15-18(16)22-17-6-1-3-14-12-20(11-13-7-8-13)10-9-19(14,15)17/h2,4-5,13-14,17,21H,1,3,6-12H2/p+1/fC19H26NO2/h20H/q+1

InChI_3D 1S/C19H25NO2/c21-16-5-2-4-15-18(16)22-17-6-1-3-14-12-20(11-13-7-8-13)10-9-19(14,15)17/h2,4-5,13-14,17,21H,1,3,6-12H2/p+1/t14-,17-,19-/m0/s1

AuxInfo 1/1/N:7,1,8,2,3,11,9,10,12,13,19,14,16,15,4,6,17,5,18,20,22,21/E:(7,8)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s7;;s9;s7;;s12;;s8s14;s9s10;s11;s4s12s15s17;s16;s13s14s19;s5s17;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s22;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;-4.4096,5.7698,0;-4.2356,4.7851,0;;1,0,0;-3.6438,6.4129,0;-1.5902,4.7448,0;-1.4162,3.7601,0;-3.1218,3.4587,0;-3.2958,4.4434,0;.5,.8682,0;-2.704,6.0712,0;-2.53,5.0865,0;-.841,1.9926,0;-2.182,3.117,0;-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;-4.0269,6.7342,0;-3.394,6.846,0;-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;-3.3828,4.9358,0;.8831,1.1895,0;-2.739,6.57,0;-1.1622,1.6095,0;-.5197,2.3757,0;.0542,7.2301,0;-2.4318,2.6839,0;

Duplicates CHEMBL104042_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104042_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104042_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104042_p7.sdf

Formula	C₁₉H₂₆NO₂
MW	300.42
InChIKey	SQZBAUUHDXMUTO-YUYFKFMWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	3.4589
PSA	33.9
MR	92.0007
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.93525
PM7_Total_Energy_ev	-3454.21861
PM7_Electronic_Energy_ev	-29025.02307
PM7_Dipole_Debye	10.76404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.313
PM7_LUMO_Energy_ev	-3.61
PM7_COSMO_Area_square_ang	318.12
PM7_COSMO_Volue_cubic_ang	382.46
PM7_Electron_Affinity_ev	3.61
PM7_Ionization_Energy_ev	11.313
PM7_Energy_Gap_ev	7.703
PM7_Global_Hardness_ev	3.8515
PM7_Global_Softness_ev	0.2596391016487083
PM7_Chemical_Potential_ev	-7.4615
PM7_Electronigativity_ev	7.4615
PM7_Back_Donation_Energy_ev	-0.962875
PM7_Electrophilicity_ev	7.227571368298066
OPENEYE_Name	(3~{R},4~{a}~{R},7~{a}~{S},12~{b}~{S})-3-(cyclopropylmethyl)-2,3,4,4~{a},5,6,7,7~{a}-octahydro-1~{H}-benzofuro[3,2-e]isoquinolin-3-ium-9-ol
SMILES	c1cc2c(c(c1)O)OC3C24CC[NH+](CC4CCC3)CC5CC5
Canonical_SMILES	Oc1cccc2c1O[C@@H]1[C@@]32CC[N@@H+](C[C@@H]3CCC1)CC1CC1
InChI	1/C19H25NO2/c21-16-5-2-4-15-18(16)22-17-6-1-3-14-12-20(11-13-7-8-13)10-9-19(14,15)17/h2,4-5,13-14,17,21H,1,3,6-12H2/p+1/fC19H26NO2/h20H/q+1
InChI_3D	1S/C19H25NO2/c21-16-5-2-4-15-18(16)22-17-6-1-3-14-12-20(11-13-7-8-13)10-9-19(14,15)17/h2,4-5,13-14,17,21H,1,3,6-12H2/p+1/t14-,17-,19-/m0/s1
AuxInfo	1/1/N:7,1,8,2,3,11,9,10,12,13,19,14,16,15,4,6,17,5,18,20,22,21/E:(7,8)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;s7;;s9;s7;;s12;;s8s14;s9s10;s11;s4s12s15s17;s16;s13s14s19;s5s17;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s22;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;-4.4096,5.7698,0;-4.2356,4.7851,0;;1,0,0;-3.6438,6.4129,0;-1.5902,4.7448,0;-1.4162,3.7601,0;-3.1218,3.4587,0;-3.2958,4.4434,0;.5,.8682,0;-2.704,6.0712,0;-2.53,5.0865,0;-.841,1.9926,0;-2.182,3.117,0;-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;-4.0269,6.7342,0;-3.394,6.846,0;-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;-3.3828,4.9358,0;.8831,1.1895,0;-2.739,6.57,0;-1.1622,1.6095,0;-.5197,2.3757,0;.0542,7.2301,0;-2.4318,2.6839,0;
Duplicates	CHEMBL104042_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104042_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104042_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104042_p7.sdf