CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104141_p0 (4279)

Formula C₂₁H₂₅NO₂

MW 323.43

InChIKey IURHNFGBYOFFDB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 4.0164

PSA 43.7

MR 101.457

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.27294

PM7_Total_Energy_ev -3693.51867

PM7_Electronic_Energy_ev -30710.83944

PM7_Dipole_Debye 3.20252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.535

PM7_LUMO_Energy_ev 0.015

PM7_COSMO_Area_square_ang 348.08

PM7_COSMO_Volue_cubic_ang 405.32

PM7_Electron_Affinity_ev -0.015

PM7_Ionization_Energy_ev 8.535

PM7_Energy_Gap_ev 8.55

PM7_Global_Hardness_ev 4.275

PM7_Global_Softness_ev 0.23391812865497075

PM7_Chemical_Potential_ev -4.26

PM7_Electronigativity_ev 4.26

PM7_Back_Donation_Energy_ev -1.06875

PM7_Electrophilicity_ev 2.122526315789474

OPENEYE_Name (6~{R},6~{a}~{R},12~{b}~{S})-4-methyl-6-propyl-6~{a},7,8,12~{b}-tetrahydro-5~{H}-benzo[a]phenanthridine-10,11-diol

SMILES c1cc2c(c(c1)C)CN(C3C2c4cc(c(cc4CC3)O)O)CCC

Canonical_SMILES CCCN1Cc2c(C)cccc2[C@H]2[C@H]1CCc1c2cc(c(c1)O)O

InChI 1/C21H25NO2/c1-3-9-22-12-17-13(2)5-4-6-15(17)21-16-11-20(24)19(23)10-14(16)7-8-18(21)22/h4-6,10-11,18,21,23-24H,3,7-9,12H2,1-2H3

InChI_3D 1S/C21H25NO2/c1-3-9-22-12-17-13(2)5-4-6-15(17)21-16-11-20(24)19(23)10-14(16)7-8-18(21)22/h4-6,10-11,18,21,23-24H,3,7-9,12H2,1-2H3/t18-,21-/m1/s1

AuxInfo 1/0/N:19,18,20,1,3,2,13,15,21,4,5,14,10,7,6,8,9,17,11,12,16,22,23,24/rA:49cCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d5s7;d6;d3s9;s4;s5d11;s7;s9;s13;s6s8;s15s16;s10;;s19;s20;s14s17s21;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;s24;/rC:.8683,-.5073,0;1.7444,-.0096,0;;5.2458,.9699,0;3.4799,-.0271,0;1.7447,.9932,0;4.3726,1.4797,0;3.4895,.9812,0;.8764,1.5003,0;.0079,1.0047,0;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;-.8549,1.5103,0;1.7658,6.0153,0;1.7622,5.0153,0;1.7585,4.0153,0;1.7549,3.0153,0;6.0945,-.5554,0;4.3398,-1.5444,0;.8653,-1.0073,0;2.1765,-.2612,0;-.4346,-.2472,0;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;-1.1077,1.0789,0;-1.2863,1.7631,0;-.6021,1.9417,0;1.2658,6.0171,0;2.2658,6.0135,0;1.7676,6.5153,0;2.2622,5.0135,0;1.2622,5.0171,0;2.2585,4.0135,0;1.2585,4.0171,0;6.5302,-.31,0;4.77,-1.7992,0;

Duplicates CHEMBL104141_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104141_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104141_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104141_p0.sdf

Formula	C₂₁H₂₅NO₂
MW	323.43
InChIKey	IURHNFGBYOFFDB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	4.0164
PSA	43.7
MR	101.457
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.27294
PM7_Total_Energy_ev	-3693.51867
PM7_Electronic_Energy_ev	-30710.83944
PM7_Dipole_Debye	3.20252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.535
PM7_LUMO_Energy_ev	0.015
PM7_COSMO_Area_square_ang	348.08
PM7_COSMO_Volue_cubic_ang	405.32
PM7_Electron_Affinity_ev	-0.015
PM7_Ionization_Energy_ev	8.535
PM7_Energy_Gap_ev	8.55
PM7_Global_Hardness_ev	4.275
PM7_Global_Softness_ev	0.23391812865497075
PM7_Chemical_Potential_ev	-4.26
PM7_Electronigativity_ev	4.26
PM7_Back_Donation_Energy_ev	-1.06875
PM7_Electrophilicity_ev	2.122526315789474
OPENEYE_Name	(6~{R},6~{a}~{R},12~{b}~{S})-4-methyl-6-propyl-6~{a},7,8,12~{b}-tetrahydro-5~{H}-benzo[a]phenanthridine-10,11-diol
SMILES	c1cc2c(c(c1)C)CN(C3C2c4cc(c(cc4CC3)O)O)CCC
Canonical_SMILES	CCCN1Cc2c(C)cccc2[C@H]2[C@H]1CCc1c2cc(c(c1)O)O
InChI	1/C21H25NO2/c1-3-9-22-12-17-13(2)5-4-6-15(17)21-16-11-20(24)19(23)10-14(16)7-8-18(21)22/h4-6,10-11,18,21,23-24H,3,7-9,12H2,1-2H3
InChI_3D	1S/C21H25NO2/c1-3-9-22-12-17-13(2)5-4-6-15(17)21-16-11-20(24)19(23)10-14(16)7-8-18(21)22/h4-6,10-11,18,21,23-24H,3,7-9,12H2,1-2H3/t18-,21-/m1/s1
AuxInfo	1/0/N:19,18,20,1,3,2,13,15,21,4,5,14,10,7,6,8,9,17,11,12,16,22,23,24/rA:49cCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d5s7;d6;d3s9;s4;s5d11;s7;s9;s13;s6s8;s15s16;s10;;s19;s20;s14s17s21;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;s24;/rC:.8683,-.5073,0;1.7444,-.0096,0;;5.2458,.9699,0;3.4799,-.0271,0;1.7447,.9932,0;4.3726,1.4797,0;3.4895,.9812,0;.8764,1.5003,0;.0079,1.0047,0;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;-.8549,1.5103,0;1.7658,6.0153,0;1.7622,5.0153,0;1.7585,4.0153,0;1.7549,3.0153,0;6.0945,-.5554,0;4.3398,-1.5444,0;.8653,-1.0073,0;2.1765,-.2612,0;-.4346,-.2472,0;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;-1.1077,1.0789,0;-1.2863,1.7631,0;-.6021,1.9417,0;1.2658,6.0171,0;2.2658,6.0135,0;1.7676,6.5153,0;2.2622,5.0135,0;1.2622,5.0171,0;2.2585,4.0135,0;1.2585,4.0171,0;6.5302,-.31,0;4.77,-1.7992,0;
Duplicates	CHEMBL104141_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104141_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104141_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104141_p0.sdf