CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104571_p7 (4752)

Formula C₁₉H₂₂NO₂

MW 296.39

InChIKey CMTLMUAHYIMWAR-ZXPBUFRANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 3.7531

PSA 57.07

MR 92.7114

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.46152

PM7_Total_Energy_ev -3401.16351

PM7_Electronic_Energy_ev -26816.84223

PM7_Dipole_Debye 13.39513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.305

PM7_LUMO_Energy_ev -3.54

PM7_COSMO_Area_square_ang 316.8

PM7_COSMO_Volue_cubic_ang 367.7

PM7_Electron_Affinity_ev 3.54

PM7_Ionization_Energy_ev 11.305

PM7_Energy_Gap_ev 7.765

PM7_Global_Hardness_ev 3.8825

PM7_Global_Softness_ev 0.25756600128783

PM7_Chemical_Potential_ev -7.4225

PM7_Electronigativity_ev 7.4225

PM7_Back_Donation_Energy_ev -0.970625

PM7_Electrophilicity_ev 7.095107050869285

OPENEYE_Name (6~{a}~{R},12~{b}~{S})-2-ethyl-5,6,6~{a},7,8,12~{b}-hexahydrobenzo[a]phenanthridin-6-ium-10,11-diol

SMILES c1cc(cc2c1C[NH2+]C3C2c4cc(c(cc4CC3)O)O)CC

Canonical_SMILES CCc1ccc2c(c1)[C@H]1[C@H]([NH2+]C2)CCc2c1cc(O)c(c2)O

InChI 1/C19H21NO2/c1-2-11-3-4-13-10-20-16-6-5-12-8-17(21)18(22)9-15(12)19(16)14(13)7-11/h3-4,7-9,16,19-22H,2,5-6,10H2,1H3/p+1/fC19H22NO2/h20H/q+1

InChI_3D 1S/C19H21NO2/c1-2-11-3-4-13-10-20-16-6-5-12-8-17(21)18(22)9-15(12)19(16)14(13)7-11/h3-4,7-9,16,19-22H,2,5-6,10H2,1H3/p+1/t16-,19-/m1/s1

AuxInfo 1/1/N:18,19,2,1,13,15,3,4,5,14,10,8,6,7,9,17,11,12,16,20,21,22/F:m/rA:44cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d6;d4;d5s8;s2d3;s4;s5d11;s8;s6;s13;s7s9;s15s16;;s10s18;s14s17;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s21;s22;s20;/rC:.0079,1.0047,0;;1.7444,-.0096,0;5.2458,.9699,0;3.4799,-.0271,0;.8764,1.5003,0;1.7447,.9932,0;4.3726,1.4797,0;3.4895,.9812,0;.8683,-.5073,0;5.2339,-.0461,0;4.3509,-.5445,0;4.3784,2.4923,0;.8816,2.5114,0;3.5038,3.0065,0;2.6227,1.4899,0;2.6287,2.5026,0;.8562,-2.5073,0;.8622,-1.5073,0;1.7549,3.0153,0;6.0945,-.5554,0;4.3398,-1.5444,0;-.4235,1.2575,0;-.4346,-.2472,0;2.1765,-.2612,0;5.6809,1.2163,0;3.0442,-.2723,0;4.5528,2.9609,0;4.8702,2.4023,0;.3889,2.4263,0;.7115,2.9816,0;3.1837,3.3906,0;3.8274,3.3877,0;2.6187,.9899,0;3.0608,2.2511,0;1.3562,-2.5103,0;.3562,-2.5042,0;.8531,-3.0073,0;1.3622,-1.5103,0;.3622,-1.5042,0;1.4345,3.3991,0;6.5302,-.31,0;4.77,-1.7992,0;2.0781,3.3968,0;

Duplicates CHEMBL104571_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104571_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104571_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104571_p7.sdf

Formula	C₁₉H₂₂NO₂
MW	296.39
InChIKey	CMTLMUAHYIMWAR-ZXPBUFRANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	3.7531
PSA	57.07
MR	92.7114
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.46152
PM7_Total_Energy_ev	-3401.16351
PM7_Electronic_Energy_ev	-26816.84223
PM7_Dipole_Debye	13.39513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.305
PM7_LUMO_Energy_ev	-3.54
PM7_COSMO_Area_square_ang	316.8
PM7_COSMO_Volue_cubic_ang	367.7
PM7_Electron_Affinity_ev	3.54
PM7_Ionization_Energy_ev	11.305
PM7_Energy_Gap_ev	7.765
PM7_Global_Hardness_ev	3.8825
PM7_Global_Softness_ev	0.25756600128783
PM7_Chemical_Potential_ev	-7.4225
PM7_Electronigativity_ev	7.4225
PM7_Back_Donation_Energy_ev	-0.970625
PM7_Electrophilicity_ev	7.095107050869285
OPENEYE_Name	(6~{a}~{R},12~{b}~{S})-2-ethyl-5,6,6~{a},7,8,12~{b}-hexahydrobenzo[a]phenanthridin-6-ium-10,11-diol
SMILES	c1cc(cc2c1C[NH2+]C3C2c4cc(c(cc4CC3)O)O)CC
Canonical_SMILES	CCc1ccc2c(c1)[C@H]1[C@H]([NH2+]C2)CCc2c1cc(O)c(c2)O
InChI	1/C19H21NO2/c1-2-11-3-4-13-10-20-16-6-5-12-8-17(21)18(22)9-15(12)19(16)14(13)7-11/h3-4,7-9,16,19-22H,2,5-6,10H2,1H3/p+1/fC19H22NO2/h20H/q+1
InChI_3D	1S/C19H21NO2/c1-2-11-3-4-13-10-20-16-6-5-12-8-17(21)18(22)9-15(12)19(16)14(13)7-11/h3-4,7-9,16,19-22H,2,5-6,10H2,1H3/p+1/t16-,19-/m1/s1
AuxInfo	1/1/N:18,19,2,1,13,15,3,4,5,14,10,8,6,7,9,17,11,12,16,20,21,22/F:m/rA:44cCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s3d6;d4;d5s8;s2d3;s4;s5d11;s8;s6;s13;s7s9;s15s16;;s10s18;s14s17;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s21;s22;s20;/rC:.0079,1.0047,0;;1.7444,-.0096,0;5.2458,.9699,0;3.4799,-.0271,0;.8764,1.5003,0;1.7447,.9932,0;4.3726,1.4797,0;3.4895,.9812,0;.8683,-.5073,0;5.2339,-.0461,0;4.3509,-.5445,0;4.3784,2.4923,0;.8816,2.5114,0;3.5038,3.0065,0;2.6227,1.4899,0;2.6287,2.5026,0;.8562,-2.5073,0;.8622,-1.5073,0;1.7549,3.0153,0;6.0945,-.5554,0;4.3398,-1.5444,0;-.4235,1.2575,0;-.4346,-.2472,0;2.1765,-.2612,0;5.6809,1.2163,0;3.0442,-.2723,0;4.5528,2.9609,0;4.8702,2.4023,0;.3889,2.4263,0;.7115,2.9816,0;3.1837,3.3906,0;3.8274,3.3877,0;2.6187,.9899,0;3.0608,2.2511,0;1.3562,-2.5103,0;.3562,-2.5042,0;.8531,-3.0073,0;1.3622,-1.5103,0;.3622,-1.5042,0;1.4345,3.3991,0;6.5302,-.31,0;4.77,-1.7992,0;2.0781,3.3968,0;
Duplicates	CHEMBL104571_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104571_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104571_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104571_p7.sdf