CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111325_s0_p7 (12323)

Formula C₂₁H₂₃N₂O

MW 319.43

InChIKey PEMFHTBUVJUTTJ-SMMPYVKNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 3.8604

PSA 44.16

MR 98.1847

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.23569

PM7_Total_Energy_ev -3551.08538

PM7_Electronic_Energy_ev -29881.28814

PM7_Dipole_Debye 16.45704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.603

PM7_LUMO_Energy_ev -4.756

PM7_COSMO_Area_square_ang 343.95

PM7_COSMO_Volue_cubic_ang 404.62

PM7_Electron_Affinity_ev 4.756

PM7_Ionization_Energy_ev 11.603

PM7_Energy_Gap_ev 6.847

PM7_Global_Hardness_ev 3.4235

PM7_Global_Softness_ev 0.2920987293705272

PM7_Chemical_Potential_ev -8.1795

PM7_Electronigativity_ev 8.1795

PM7_Back_Donation_Energy_ev -0.855875

PM7_Electrophilicity_ev 9.771318862275448

OPENEYE_Name (~{E})-dimethylaminomethylene-[(15~{R},16~{S})-16-methyltetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]ammonium

SMILES c1ccc2c(c1)C3c4ccccc4C2C(C3C(=O)[NH+]=CN(C)C)C

Canonical_SMILES CN(/C=[NH]/C(=O)[C@H]1[C@@H]2c3ccccc3[C@H]([C@@H]1C)c1c2cccc1)C

InChI 1/C21H22N2O/c1-13-18-14-8-4-6-10-16(14)20(17-11-7-5-9-15(17)18)19(13)21(24)22-12-23(2)3/h4-13,18-20H,1-3H3/p+1/fC21H23N2O/h22H/q+1

InChI_3D 1S/C21H23N2O/c1-13-18-14-8-4-6-10-16(14)20(17-11-7-5-9-15(17)18)19(13)21(24)22-12-23(2)3/h4-13,18-20,22H,1-3H3/b22-12+/t13-,18-,19+,20+/m0/s1

AuxInfo 1/1/N:19,20,21,3,4,1,2,7,8,5,6,13,18,11,12,9,10,16,17,15,14,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s9s10;s11s12;s14s15;s16s17;s18;;;w13s14;s13s20s21;d14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;7.2653,-.01,0;0,1.4032,0;7.271,1.393,0;1.216,-.7053,0;6.0461,-.7026,0;1.216,2.101,0;6.0579,2.1036,0;2.4246,0,0;4.8406,0,0;2.4246,1.4032,0;4.8466,1.4032,0;6.4819,-1.3303,0;6.093,.3575,0;3.6356,-.6944,0;3.6356,2.1119,0;4.3877,-.0354,0;4.4159,1.3678,0;4.908,2.2384,0;8.138,-1.8375,0;6.8708,-3.0182,0;6.7747,-.3742,0;7.1636,-2.062,0;6.3858,1.3137,0;-.4333,-.2496,0;7.6969,-.2624,0;-.4327,1.6538,0;7.7053,1.6408,0;1.2167,-1.2053,0;6.0433,-1.2026,0;1.2167,2.601,0;6.0593,2.6036,0;5.9947,-1.4426,0;3.6361,-1.1944,0;3.6356,2.6119,0;4.6155,-.4805,0;4.8981,1.2357,0;4.4727,2.4844,0;5.3432,1.9923,0;5.154,2.6736,0;8.2503,-2.3247,0;8.0258,-1.3503,0;8.6253,-1.7252,0;7.3488,-3.1646,0;6.3927,-2.8718,0;6.7244,-3.4963,0;7.2619,-.2619,0;

Duplicates CHEMBL111325_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111325_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111325_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111325_s0_p7.sdf

Formula	C₂₁H₂₃N₂O
MW	319.43
InChIKey	PEMFHTBUVJUTTJ-SMMPYVKNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	3.8604
PSA	44.16
MR	98.1847
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.23569
PM7_Total_Energy_ev	-3551.08538
PM7_Electronic_Energy_ev	-29881.28814
PM7_Dipole_Debye	16.45704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.603
PM7_LUMO_Energy_ev	-4.756
PM7_COSMO_Area_square_ang	343.95
PM7_COSMO_Volue_cubic_ang	404.62
PM7_Electron_Affinity_ev	4.756
PM7_Ionization_Energy_ev	11.603
PM7_Energy_Gap_ev	6.847
PM7_Global_Hardness_ev	3.4235
PM7_Global_Softness_ev	0.2920987293705272
PM7_Chemical_Potential_ev	-8.1795
PM7_Electronigativity_ev	8.1795
PM7_Back_Donation_Energy_ev	-0.855875
PM7_Electrophilicity_ev	9.771318862275448
OPENEYE_Name	(~{E})-dimethylaminomethylene-[(15~{R},16~{S})-16-methyltetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]ammonium
SMILES	c1ccc2c(c1)C3c4ccccc4C2C(C3C(=O)[NH+]=CN(C)C)C
Canonical_SMILES	CN(/C=[NH]/C(=O)[C@H]1[C@@H]2c3ccccc3[C@H]([C@@H]1C)c1c2cccc1)C
InChI	1/C21H22N2O/c1-13-18-14-8-4-6-10-16(14)20(17-11-7-5-9-15(17)18)19(13)21(24)22-12-23(2)3/h4-13,18-20H,1-3H3/p+1/fC21H23N2O/h22H/q+1
InChI_3D	1S/C21H23N2O/c1-13-18-14-8-4-6-10-16(14)20(17-11-7-5-9-15(17)18)19(13)21(24)22-12-23(2)3/h4-13,18-20,22H,1-3H3/b22-12+/t13-,18-,19+,20+/m0/s1
AuxInfo	1/1/N:19,20,21,3,4,1,2,7,8,5,6,13,18,11,12,9,10,16,17,15,14,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s9s10;s11s12;s14s15;s16s17;s18;;;w13s14;s13s20s21;d14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;7.2653,-.01,0;0,1.4032,0;7.271,1.393,0;1.216,-.7053,0;6.0461,-.7026,0;1.216,2.101,0;6.0579,2.1036,0;2.4246,0,0;4.8406,0,0;2.4246,1.4032,0;4.8466,1.4032,0;6.4819,-1.3303,0;6.093,.3575,0;3.6356,-.6944,0;3.6356,2.1119,0;4.3877,-.0354,0;4.4159,1.3678,0;4.908,2.2384,0;8.138,-1.8375,0;6.8708,-3.0182,0;6.7747,-.3742,0;7.1636,-2.062,0;6.3858,1.3137,0;-.4333,-.2496,0;7.6969,-.2624,0;-.4327,1.6538,0;7.7053,1.6408,0;1.2167,-1.2053,0;6.0433,-1.2026,0;1.2167,2.601,0;6.0593,2.6036,0;5.9947,-1.4426,0;3.6361,-1.1944,0;3.6356,2.6119,0;4.6155,-.4805,0;4.8981,1.2357,0;4.4727,2.4844,0;5.3432,1.9923,0;5.154,2.6736,0;8.2503,-2.3247,0;8.0258,-1.3503,0;8.6253,-1.7252,0;7.3488,-3.1646,0;6.3927,-2.8718,0;6.7244,-3.4963,0;7.2619,-.2619,0;
Duplicates	CHEMBL111325_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111325_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111325_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111325_s0_p7.sdf