CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111325_s0_p0 (12322)

Formula C₂₁H₂₂N₂O

MW 318.42

InChIKey PEMFHTBUVJUTTJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 3.6462

PSA 32.67

MR 97.222

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.98296

PM7_Total_Energy_ev -3543.52537

PM7_Electronic_Energy_ev -29698.62482

PM7_Dipole_Debye 4.80529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.085

PM7_LUMO_Energy_ev 0.18

PM7_COSMO_Area_square_ang 338.53

PM7_COSMO_Volue_cubic_ang 401.91

PM7_Electron_Affinity_ev -0.18

PM7_Ionization_Energy_ev 9.085

PM7_Energy_Gap_ev 9.265

PM7_Global_Hardness_ev 4.6325

PM7_Global_Softness_ev 0.21586616297895306

PM7_Chemical_Potential_ev -4.4525

PM7_Electronigativity_ev 4.4525

PM7_Back_Donation_Energy_ev -1.158125

PM7_Electrophilicity_ev 2.139747031840259

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

SMILES c1ccc2c(c1)C3c4ccccc4C2C(C3C(=O)N=CN(C)C)C

Canonical_SMILES CN(/C=N/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

InChI_3D 1S/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/b22-12+/t13-,18-,19+,20+/m0/s1

AuxInfo 1/0/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)/rA:46cCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL111325_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111325_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111325_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111325_s0_p0.sdf

Formula	C₂₁H₂₂N₂O
MW	318.42
InChIKey	PEMFHTBUVJUTTJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	3.6462
PSA	32.67
MR	97.222
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.98296
PM7_Total_Energy_ev	-3543.52537
PM7_Electronic_Energy_ev	-29698.62482
PM7_Dipole_Debye	4.80529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.085
PM7_LUMO_Energy_ev	0.18
PM7_COSMO_Area_square_ang	338.53
PM7_COSMO_Volue_cubic_ang	401.91
PM7_Electron_Affinity_ev	-0.18
PM7_Ionization_Energy_ev	9.085
PM7_Energy_Gap_ev	9.265
PM7_Global_Hardness_ev	4.6325
PM7_Global_Softness_ev	0.21586616297895306
PM7_Chemical_Potential_ev	-4.4525
PM7_Electronigativity_ev	4.4525
PM7_Back_Donation_Energy_ev	-1.158125
PM7_Electrophilicity_ev	2.139747031840259
OPENEYE_Name	(~{N}~{E},15~{R},16~{S})-~{N}-(dimethylaminomethylene)-16-methyl-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
SMILES	c1ccc2c(c1)C3c4ccccc4C2C(C3C(=O)N=CN(C)C)C
Canonical_SMILES	CN(/C=N/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
InChI_3D	1S/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/b22-12+/t13-,18-,19+,20+/m0/s1
AuxInfo	1/0/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)/rA:46cCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL111325_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111325_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111325_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111325_s0_p0.sdf