CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104141_p7 (4280)

Formula C₂₁H₂₆NO₂

MW 324.44

InChIKey IURHNFGBYOFFDB-YWAZNRPQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 4.2306

PSA 44.9

MR 102.42

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.90052

PM7_Total_Energy_ev -3701.10065

PM7_Electronic_Energy_ev -31157.93398

PM7_Dipole_Debye 11.22899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.199

PM7_LUMO_Energy_ev -3.545

PM7_COSMO_Area_square_ang 350.5

PM7_COSMO_Volue_cubic_ang 409.91

PM7_Electron_Affinity_ev 3.545

PM7_Ionization_Energy_ev 11.199

PM7_Energy_Gap_ev 7.654

PM7_Global_Hardness_ev 3.827

PM7_Global_Softness_ev 0.26130128037627387

PM7_Chemical_Potential_ev -7.372

PM7_Electronigativity_ev 7.372

PM7_Back_Donation_Energy_ev -0.95675

PM7_Electrophilicity_ev 7.100389861510322

OPENEYE_Name (6~{R},6~{a}~{R},12~{b}~{S})-4-methyl-6-propyl-5,6,6~{a},7,8,12~{b}-hexahydrobenzo[a]phenanthridin-6-ium-10,11-diol

SMILES c1cc2c(c(c1)C)C[NH+](C3C2c4cc(c(cc4CC3)O)O)CCC

Canonical_SMILES CCC[N@@H+]1Cc2c(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/p+1/fC21H26NO2/h22H/q+1

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/p+1/t18-,21-/m1/s1

AuxInfo 1/1/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/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;4.179,5.8764,0;3.5326,5.1135,0;2.8862,4.3505,0;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;3.7975,6.1997,0;4.5605,5.5532,0;4.5022,6.2579,0;3.9141,4.7903,0;3.1511,5.4367,0;3.2676,4.0273,0;2.5047,4.6737,0;6.5302,-.31,0;4.77,-1.7992,0;1.4345,3.3991,0;

Duplicates CHEMBL104141_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104141_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104141_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104141_p7.sdf

Formula	C₂₁H₂₆NO₂
MW	324.44
InChIKey	IURHNFGBYOFFDB-YWAZNRPQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	4.2306
PSA	44.9
MR	102.42
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.90052
PM7_Total_Energy_ev	-3701.10065
PM7_Electronic_Energy_ev	-31157.93398
PM7_Dipole_Debye	11.22899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.199
PM7_LUMO_Energy_ev	-3.545
PM7_COSMO_Area_square_ang	350.5
PM7_COSMO_Volue_cubic_ang	409.91
PM7_Electron_Affinity_ev	3.545
PM7_Ionization_Energy_ev	11.199
PM7_Energy_Gap_ev	7.654
PM7_Global_Hardness_ev	3.827
PM7_Global_Softness_ev	0.26130128037627387
PM7_Chemical_Potential_ev	-7.372
PM7_Electronigativity_ev	7.372
PM7_Back_Donation_Energy_ev	-0.95675
PM7_Electrophilicity_ev	7.100389861510322
OPENEYE_Name	(6~{R},6~{a}~{R},12~{b}~{S})-4-methyl-6-propyl-5,6,6~{a},7,8,12~{b}-hexahydrobenzo[a]phenanthridin-6-ium-10,11-diol
SMILES	c1cc2c(c(c1)C)C[NH+](C3C2c4cc(c(cc4CC3)O)O)CCC
Canonical_SMILES	CCC[N@@H+]1Cc2c(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/p+1/fC21H26NO2/h22H/q+1
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/p+1/t18-,21-/m1/s1
AuxInfo	1/1/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/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/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;4.179,5.8764,0;3.5326,5.1135,0;2.8862,4.3505,0;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;3.7975,6.1997,0;4.5605,5.5532,0;4.5022,6.2579,0;3.9141,4.7903,0;3.1511,5.4367,0;3.2676,4.0273,0;2.5047,4.6737,0;6.5302,-.31,0;4.77,-1.7992,0;1.4345,3.3991,0;
Duplicates	CHEMBL104141_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104141_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104141_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104141_p7.sdf