CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108395_p7 (8975)

Formula C₂₁H₃₃N₂O

MW 329.5

InChIKey GHFPDJPFPIODLB-LEQJJQFMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.54

logP 5.4373

PSA 29.46

MR 108.452

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.30346

PM7_Total_Energy_ev -3686.4972

PM7_Electronic_Energy_ev -29138.83933

PM7_Dipole_Debye 28.8609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.066

PM7_LUMO_Energy_ev -3.966

PM7_COSMO_Area_square_ang 413.54

PM7_COSMO_Volue_cubic_ang 444.36

PM7_Electron_Affinity_ev 3.966

PM7_Ionization_Energy_ev 11.066

PM7_Energy_Gap_ev 7.1

PM7_Global_Hardness_ev 3.55

PM7_Global_Softness_ev 0.28169014084507044

PM7_Chemical_Potential_ev -7.516

PM7_Electronigativity_ev 7.516

PM7_Back_Donation_Energy_ev -0.8875

PM7_Electrophilicity_ev 7.9563740845070425

OPENEYE_Name (2~{S})-2-methyl-6-nonoxy-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indol-2-ium

SMILES c1cc(cc2c1[nH]c3c2CC[NH+](C3)C)OCCCCCCCCC

Canonical_SMILES CCCCCCCCCOc1ccc2c(c1)c1CC[N@@H+](Cc1[nH]2)C

InChI 1/C21H32N2O/c1-3-4-5-6-7-8-9-14-24-17-10-11-20-19(15-17)18-12-13-23(2)16-21(18)22-20/h10-11,15,22H,3-9,12-14,16H2,1-2H3/p+1/fC21H33N2O/h23H/q+1

InChI_3D 1S/C21H32N2O/c1-3-4-5-6-7-8-9-14-24-17-10-11-20-19(15-17)18-12-13-23(2)16-21(18)22-20/h10-11,15,22H,3-9,12-14,16H2,1-2H3/p+1

AuxInfo 1/1/N:12,13,14,15,16,17,18,19,20,2,1,9,11,21,3,10,7,5,4,6,8,22,23,24/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d4;s2d3;d5;s5;s8;s9;;;s12;s14;s15;s16;s17;s18;s19;s20;s6s8;s10s11s13;s7s21;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:.3605,1.7075,0;-.3143,.9606,0;.9816,-.2059,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;;2.9705,1.497,0;3.3258,-.2052,0;3.9487,1.7045,0;4.3095,.0013,0;2.134,-9.2976,0;5.2345,1.7505,0;1.8228,-8.3473,0;1.5115,-7.397,0;1.2002,-6.4467,0;.889,-5.4963,0;.5777,-4.546,0;.2664,-3.5957,0;-.0448,-2.6454,0;-.3561,-1.695,0;2.1552,2.0893,0;4.6201,.9615,0;-.6674,-.7447,0;.2068,2.1833,0;-.8034,1.0645,0;1.1369,-.6812,0;3.512,-.6693,0;2.9011,-.4691,0;3.7612,2.168,0;4.3724,1.9699,0;4.8046,-.0683,0;4.3263,-.4984,0;2.6092,-9.142,0;1.6589,-9.4533,0;2.2897,-9.7728,0;4.84,2.0577,0;5.629,1.4433,0;5.5417,2.145,0;1.3476,-8.5029,0;2.2979,-8.1917,0;1.0363,-7.5526,0;1.9867,-7.2414,0;.7251,-6.6023,0;1.6754,-6.291,0;.4138,-5.652,0;1.3641,-5.3407,0;.1025,-4.7017,0;1.0529,-4.3904,0;-.2087,-3.7513,0;.7416,-3.4401,0;-.52,-2.801,0;.4303,-2.4897,0;-.8313,-1.8507,0;.1191,-1.5394,0;2.1548,2.5893,0;5.0619,.7274,0;

Duplicates CHEMBL108395_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108395_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108395_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108395_p7.sdf

Formula	C₂₁H₃₃N₂O
MW	329.5
InChIKey	GHFPDJPFPIODLB-LEQJJQFMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.54
logP	5.4373
PSA	29.46
MR	108.452
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.30346
PM7_Total_Energy_ev	-3686.4972
PM7_Electronic_Energy_ev	-29138.83933
PM7_Dipole_Debye	28.8609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.066
PM7_LUMO_Energy_ev	-3.966
PM7_COSMO_Area_square_ang	413.54
PM7_COSMO_Volue_cubic_ang	444.36
PM7_Electron_Affinity_ev	3.966
PM7_Ionization_Energy_ev	11.066
PM7_Energy_Gap_ev	7.1
PM7_Global_Hardness_ev	3.55
PM7_Global_Softness_ev	0.28169014084507044
PM7_Chemical_Potential_ev	-7.516
PM7_Electronigativity_ev	7.516
PM7_Back_Donation_Energy_ev	-0.8875
PM7_Electrophilicity_ev	7.9563740845070425
OPENEYE_Name	(2~{S})-2-methyl-6-nonoxy-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indol-2-ium
SMILES	c1cc(cc2c1[nH]c3c2CC[NH+](C3)C)OCCCCCCCCC
Canonical_SMILES	CCCCCCCCCOc1ccc2c(c1)c1CC[N@@H+](Cc1[nH]2)C
InChI	1/C21H32N2O/c1-3-4-5-6-7-8-9-14-24-17-10-11-20-19(15-17)18-12-13-23(2)16-21(18)22-20/h10-11,15,22H,3-9,12-14,16H2,1-2H3/p+1/fC21H33N2O/h23H/q+1
InChI_3D	1S/C21H32N2O/c1-3-4-5-6-7-8-9-14-24-17-10-11-20-19(15-17)18-12-13-23(2)16-21(18)22-20/h10-11,15,22H,3-9,12-14,16H2,1-2H3/p+1
AuxInfo	1/1/N:12,13,14,15,16,17,18,19,20,2,1,9,11,21,3,10,7,5,4,6,8,22,23,24/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d4;s2d3;d5;s5;s8;s9;;;s12;s14;s15;s16;s17;s18;s19;s20;s6s8;s10s11s13;s7s21;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:.3605,1.7075,0;-.3143,.9606,0;.9816,-.2059,0;1.6513,.5386,0;2.6563,.5419,0;1.3429,1.4971,0;;2.9705,1.497,0;3.3258,-.2052,0;3.9487,1.7045,0;4.3095,.0013,0;2.134,-9.2976,0;5.2345,1.7505,0;1.8228,-8.3473,0;1.5115,-7.397,0;1.2002,-6.4467,0;.889,-5.4963,0;.5777,-4.546,0;.2664,-3.5957,0;-.0448,-2.6454,0;-.3561,-1.695,0;2.1552,2.0893,0;4.6201,.9615,0;-.6674,-.7447,0;.2068,2.1833,0;-.8034,1.0645,0;1.1369,-.6812,0;3.512,-.6693,0;2.9011,-.4691,0;3.7612,2.168,0;4.3724,1.9699,0;4.8046,-.0683,0;4.3263,-.4984,0;2.6092,-9.142,0;1.6589,-9.4533,0;2.2897,-9.7728,0;4.84,2.0577,0;5.629,1.4433,0;5.5417,2.145,0;1.3476,-8.5029,0;2.2979,-8.1917,0;1.0363,-7.5526,0;1.9867,-7.2414,0;.7251,-6.6023,0;1.6754,-6.291,0;.4138,-5.652,0;1.3641,-5.3407,0;.1025,-4.7017,0;1.0529,-4.3904,0;-.2087,-3.7513,0;.7416,-3.4401,0;-.52,-2.801,0;.4303,-2.4897,0;-.8313,-1.8507,0;.1191,-1.5394,0;2.1548,2.5893,0;5.0619,.7274,0;
Duplicates	CHEMBL108395_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108395_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108395_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108395_p7.sdf