CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111348_p0 (12349)

Formula C₁₈H₁₉NO

MW 265.35

InChIKey YMKPESJKPYHAOX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.2222

PSA 23.47

MR 84.854

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.39102

PM7_Total_Energy_ev -2948.43885

PM7_Electronic_Energy_ev -22453.18113

PM7_Dipole_Debye 1.98833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.819

PM7_LUMO_Energy_ev 0.127

PM7_COSMO_Area_square_ang 285.86

PM7_COSMO_Volue_cubic_ang 329.09

PM7_Electron_Affinity_ev -0.127

PM7_Ionization_Energy_ev 8.819

PM7_Energy_Gap_ev 8.946

PM7_Global_Hardness_ev 4.473

PM7_Global_Softness_ev 0.22356360384529397

PM7_Chemical_Potential_ev -4.346

PM7_Electronigativity_ev 4.346

PM7_Back_Donation_Energy_ev -1.11825

PM7_Electrophilicity_ev 2.1113029286832106

OPENEYE_Name (6~{R},6~{a}~{R},12~{b}~{S})-6-methyl-6~{a},7,8,12~{b}-tetrahydro-5~{H}-benzo[a]phenanthridin-11-ol

SMILES c1ccc2c(c1)CN(C3C2c4cc(ccc4CC3)O)C

Canonical_SMILES Oc1ccc2c(c1)[C@@H]1[C@@H](CC2)N(C)Cc2c1cccc2

InChI 1/C18H19NO/c1-19-11-13-4-2-3-5-15(13)18-16-10-14(20)8-6-12(16)7-9-17(18)19/h2-6,8,10,17-18,20H,7,9,11H2,1H3

InChI_3D 1S/C18H19NO/c1-19-11-13-4-2-3-5-15(13)18-16-10-14(20)8-6-12(16)7-9-17(18)19/h2-6,8,10,17-18,20H,7,9,11H2,1H3/t17-,18-/m1/s1

AuxInfo 1/0/N:18,1,2,3,4,5,13,6,15,7,14,8,9,12,10,11,17,16,19,20/rA:39cCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s5;d3;d4s9;s7d8;s6d7;s8;s9;s13;s10s11;s15s16;;s14s17s18;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s20;/rC:;.8683,-.5073,0;.0079,1.0047,0;1.7444,-.0096,0;5.2458,.9699,0;5.2339,-.0461,0;3.4799,-.0271,0;4.3726,1.4797,0;.8764,1.5003,0;1.7447,.9932,0;3.4895,.9812,0;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;1.7585,4.0153,0;1.7549,3.0153,0;4.3398,-1.5444,0;-.4346,-.2472,0;.8653,-1.0073,0;-.4235,1.2575,0;2.1765,-.2612,0;5.6809,1.2163,0;5.6642,-.3007,0;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;1.2585,4.0171,0;1.7604,4.5153,0;2.2585,4.0135,0;4.77,-1.7992,0;

Duplicates CHEMBL111348_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111348_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111348_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111348_p0.sdf

Formula	C₁₈H₁₉NO
MW	265.35
InChIKey	YMKPESJKPYHAOX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.2222
PSA	23.47
MR	84.854
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.39102
PM7_Total_Energy_ev	-2948.43885
PM7_Electronic_Energy_ev	-22453.18113
PM7_Dipole_Debye	1.98833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.819
PM7_LUMO_Energy_ev	0.127
PM7_COSMO_Area_square_ang	285.86
PM7_COSMO_Volue_cubic_ang	329.09
PM7_Electron_Affinity_ev	-0.127
PM7_Ionization_Energy_ev	8.819
PM7_Energy_Gap_ev	8.946
PM7_Global_Hardness_ev	4.473
PM7_Global_Softness_ev	0.22356360384529397
PM7_Chemical_Potential_ev	-4.346
PM7_Electronigativity_ev	4.346
PM7_Back_Donation_Energy_ev	-1.11825
PM7_Electrophilicity_ev	2.1113029286832106
OPENEYE_Name	(6~{R},6~{a}~{R},12~{b}~{S})-6-methyl-6~{a},7,8,12~{b}-tetrahydro-5~{H}-benzo[a]phenanthridin-11-ol
SMILES	c1ccc2c(c1)CN(C3C2c4cc(ccc4CC3)O)C
Canonical_SMILES	Oc1ccc2c(c1)[C@@H]1[C@@H](CC2)N(C)Cc2c1cccc2
InChI	1/C18H19NO/c1-19-11-13-4-2-3-5-15(13)18-16-10-14(20)8-6-12(16)7-9-17(18)19/h2-6,8,10,17-18,20H,7,9,11H2,1H3
InChI_3D	1S/C18H19NO/c1-19-11-13-4-2-3-5-15(13)18-16-10-14(20)8-6-12(16)7-9-17(18)19/h2-6,8,10,17-18,20H,7,9,11H2,1H3/t17-,18-/m1/s1
AuxInfo	1/0/N:18,1,2,3,4,5,13,6,15,7,14,8,9,12,10,11,17,16,19,20/rA:39cCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s5;d3;d4s9;s7d8;s6d7;s8;s9;s13;s10s11;s15s16;;s14s17s18;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s20;/rC:;.8683,-.5073,0;.0079,1.0047,0;1.7444,-.0096,0;5.2458,.9699,0;5.2339,-.0461,0;3.4799,-.0271,0;4.3726,1.4797,0;.8764,1.5003,0;1.7447,.9932,0;3.4895,.9812,0;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;1.7585,4.0153,0;1.7549,3.0153,0;4.3398,-1.5444,0;-.4346,-.2472,0;.8653,-1.0073,0;-.4235,1.2575,0;2.1765,-.2612,0;5.6809,1.2163,0;5.6642,-.3007,0;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;1.2585,4.0171,0;1.7604,4.5153,0;2.2585,4.0135,0;4.77,-1.7992,0;
Duplicates	CHEMBL111348_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111348_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111348_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111348_p0.sdf