CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194992_t0 (2537652)

Formula C₂₀H₂₁N₃O

MW 319.41

InChIKey XRTFOOCIJLGYGH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.84

logP 4.0179

PSA 44.7

MR 100.725

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.84855

PM7_Total_Energy_ev -3592.19822

PM7_Electronic_Energy_ev -27289.97238

PM7_Dipole_Debye 3.32731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.51

PM7_LUMO_Energy_ev -1.132

PM7_COSMO_Area_square_ang 357.62

PM7_COSMO_Volue_cubic_ang 398.37

PM7_Electron_Affinity_ev 1.132

PM7_Ionization_Energy_ev 7.51

PM7_Energy_Gap_ev 6.378

PM7_Global_Hardness_ev 3.189

PM7_Global_Softness_ev 0.31357792411414237

PM7_Chemical_Potential_ev -4.321

PM7_Electronigativity_ev 4.321

PM7_Back_Donation_Energy_ev -0.79725

PM7_Electrophilicity_ev 2.9274131389150204

OPENEYE_Name (1~{Z})-1-[[4-(diethylamino)phenyl]hydrazono]naphthalen-2-one

SMILES c1ccc2c(c1)C=CC(=O)C2=NNc3ccc(cc3)N(CC)CC

Canonical_SMILES CCN(c1ccc(cc1)N/N=C/1C(=O)C=Cc2c1cccc2)CC

InChI 1/C20H21N3O/c1-3-23(4-2)17-12-10-16(11-13-17)21-22-20-18-8-6-5-7-15(18)9-14-19(20)24/h5-14,21H,3-4H2,1-2H3

InChI_3D 1S/C20H21N3O/c1-3-23(4-2)17-12-10-16(11-13-17)21-22-20-18-8-6-5-7-15(18)9-14-19(20)24/h5-14,21H,3-4H2,1-2H3/b22-20-

AuxInfo 1/0/N:17,18,19,20,1,2,3,4,13,5,6,7,8,14,9,11,12,10,16,15,22,21,23,24/E:(1,2)(3,4)(10,11)(12,13)/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;d13;s10;s14s15;;;s17;s18;w15;s11s21;s12s19s20;d16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;4.3267,4.5145,0;2.5917,4.5099,0;4.324,5.5197,0;2.589,5.5151,0;1.7371,0,0;1.7358,1.0057,0;3.4605,4.0147,0;3.4552,6.0251,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;5.1819,8.0297,0;1.7178,8.0205,0;4.3172,7.5274,0;2.5851,7.5228,0;2.5985,2.5124,0;3.4632,3.0147,0;3.4525,7.0251,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;4.76,4.2651,0;2.1597,4.2581,0;4.7571,5.7696,0;2.1546,5.7626,0;2.6037,-.9989,0;3.9078,-.2479,0;5.433,7.5974,0;4.9307,8.4621,0;5.6142,8.2809,0;1.9666,8.4541,0;1.4689,7.5868,0;1.2841,8.2693,0;4.066,7.9598,0;4.5683,7.0951,0;2.3363,7.0891,0;2.834,7.9565,0;3.8969,2.7659,0;

Duplicates CHEMBL5194992_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194992_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194992_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194992_t0.sdf

Formula	C₂₀H₂₁N₃O
MW	319.41
InChIKey	XRTFOOCIJLGYGH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.84
logP	4.0179
PSA	44.7
MR	100.725
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.84855
PM7_Total_Energy_ev	-3592.19822
PM7_Electronic_Energy_ev	-27289.97238
PM7_Dipole_Debye	3.32731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.51
PM7_LUMO_Energy_ev	-1.132
PM7_COSMO_Area_square_ang	357.62
PM7_COSMO_Volue_cubic_ang	398.37
PM7_Electron_Affinity_ev	1.132
PM7_Ionization_Energy_ev	7.51
PM7_Energy_Gap_ev	6.378
PM7_Global_Hardness_ev	3.189
PM7_Global_Softness_ev	0.31357792411414237
PM7_Chemical_Potential_ev	-4.321
PM7_Electronigativity_ev	4.321
PM7_Back_Donation_Energy_ev	-0.79725
PM7_Electrophilicity_ev	2.9274131389150204
OPENEYE_Name	(1~{Z})-1-[[4-(diethylamino)phenyl]hydrazono]naphthalen-2-one
SMILES	c1ccc2c(c1)C=CC(=O)C2=NNc3ccc(cc3)N(CC)CC
Canonical_SMILES	CCN(c1ccc(cc1)N/N=C/1C(=O)C=Cc2c1cccc2)CC
InChI	1/C20H21N3O/c1-3-23(4-2)17-12-10-16(11-13-17)21-22-20-18-8-6-5-7-15(18)9-14-19(20)24/h5-14,21H,3-4H2,1-2H3
InChI_3D	1S/C20H21N3O/c1-3-23(4-2)17-12-10-16(11-13-17)21-22-20-18-8-6-5-7-15(18)9-14-19(20)24/h5-14,21H,3-4H2,1-2H3/b22-20-
AuxInfo	1/0/N:17,18,19,20,1,2,3,4,13,5,6,7,8,14,9,11,12,10,16,15,22,21,23,24/E:(1,2)(3,4)(10,11)(12,13)/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;d13;s10;s14s15;;;s17;s18;w15;s11s21;s12s19s20;d16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;4.3267,4.5145,0;2.5917,4.5099,0;4.324,5.5197,0;2.589,5.5151,0;1.7371,0,0;1.7358,1.0057,0;3.4605,4.0147,0;3.4552,6.0251,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;5.1819,8.0297,0;1.7178,8.0205,0;4.3172,7.5274,0;2.5851,7.5228,0;2.5985,2.5124,0;3.4632,3.0147,0;3.4525,7.0251,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;4.76,4.2651,0;2.1597,4.2581,0;4.7571,5.7696,0;2.1546,5.7626,0;2.6037,-.9989,0;3.9078,-.2479,0;5.433,7.5974,0;4.9307,8.4621,0;5.6142,8.2809,0;1.9666,8.4541,0;1.4689,7.5868,0;1.2841,8.2693,0;4.066,7.9598,0;4.5683,7.0951,0;2.3363,7.0891,0;2.834,7.9565,0;3.8969,2.7659,0;
Duplicates	CHEMBL5194992_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194992_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194992_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194992_t0.sdf