CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104571_p0 (4751)

Formula C₁₉H₂₁NO₂

MW 295.38

InChIKey CMTLMUAHYIMWAR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 3.5389

PSA 52.49

MR 91.7487

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.76639

PM7_Total_Energy_ev -3394.10106

PM7_Electronic_Energy_ev -26415.38942

PM7_Dipole_Debye 1.94464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.553

PM7_LUMO_Energy_ev -0.044

PM7_COSMO_Area_square_ang 314.56

PM7_COSMO_Volue_cubic_ang 363.23

PM7_Electron_Affinity_ev 0.044

PM7_Ionization_Energy_ev 8.553

PM7_Energy_Gap_ev 8.509

PM7_Global_Hardness_ev 4.2545

PM7_Global_Softness_ev 0.2350452462098954

PM7_Chemical_Potential_ev -4.2985

PM7_Electronigativity_ev 4.2985

PM7_Back_Donation_Energy_ev -1.063625

PM7_Electrophilicity_ev 2.1714775237983313

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

SMILES c1cc(cc2c1CNC3C2c4cc(c(cc4CC3)O)O)CC

Canonical_SMILES CCc1ccc2c(c1)[C@H]1[C@H](NC2)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

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/t16-,19-/m1/s1

AuxInfo 1/0/N:18,19,2,1,13,15,3,4,5,14,10,8,6,7,9,17,11,12,16,20,21,22/rA:43cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/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;/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;1.7567,3.5153,0;6.5302,-.31,0;4.77,-1.7992,0;

Duplicates CHEMBL104571_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104571_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104571_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104571_p0.sdf

Formula	C₁₉H₂₁NO₂
MW	295.38
InChIKey	CMTLMUAHYIMWAR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	3.5389
PSA	52.49
MR	91.7487
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.76639
PM7_Total_Energy_ev	-3394.10106
PM7_Electronic_Energy_ev	-26415.38942
PM7_Dipole_Debye	1.94464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.553
PM7_LUMO_Energy_ev	-0.044
PM7_COSMO_Area_square_ang	314.56
PM7_COSMO_Volue_cubic_ang	363.23
PM7_Electron_Affinity_ev	0.044
PM7_Ionization_Energy_ev	8.553
PM7_Energy_Gap_ev	8.509
PM7_Global_Hardness_ev	4.2545
PM7_Global_Softness_ev	0.2350452462098954
PM7_Chemical_Potential_ev	-4.2985
PM7_Electronigativity_ev	4.2985
PM7_Back_Donation_Energy_ev	-1.063625
PM7_Electrophilicity_ev	2.1714775237983313
OPENEYE_Name	(6~{a}~{R},12~{b}~{S})-2-ethyl-5,6,6~{a},7,8,12~{b}-hexahydrobenzo[a]phenanthridine-10,11-diol
SMILES	c1cc(cc2c1CNC3C2c4cc(c(cc4CC3)O)O)CC
Canonical_SMILES	CCc1ccc2c(c1)[C@H]1[C@H](NC2)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
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/t16-,19-/m1/s1
AuxInfo	1/0/N:18,19,2,1,13,15,3,4,5,14,10,8,6,7,9,17,11,12,16,20,21,22/rA:43cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/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;/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;1.7567,3.5153,0;6.5302,-.31,0;4.77,-1.7992,0;
Duplicates	CHEMBL104571_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104571_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104571_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104571_p0.sdf