CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193938_t0 (2536498)

Formula C₁₈H₁₆N₂O₄

MW 324.34

InChIKey RPHDEWSGEBDLCM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 2.5256

PSA 79.73

MR 91.3208

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.55163

PM7_Total_Energy_ev -3979.96227

PM7_Electronic_Energy_ev -30290.09564

PM7_Dipole_Debye 2.72834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.299

PM7_LUMO_Energy_ev -0.953

PM7_COSMO_Area_square_ang 320.03

PM7_COSMO_Volue_cubic_ang 374.43

PM7_Electron_Affinity_ev 0.953

PM7_Ionization_Energy_ev 9.299

PM7_Energy_Gap_ev 8.346

PM7_Global_Hardness_ev 4.173

PM7_Global_Softness_ev 0.23963575365444525

PM7_Chemical_Potential_ev -5.126

PM7_Electronigativity_ev 5.126

PM7_Back_Donation_Energy_ev -1.04325

PM7_Electrophilicity_ev 3.148319674095375

OPENEYE_Name methyl 5-hydroxy-2-oxo-1-(3-pyridylmethyl)-3~{H}-1-benzazepine-4-carboxylate

SMILES c1ccc2c(c1)C(=C(CC(=O)N2Cc3cccnc3)C(=O)OC)O

Canonical_SMILES COC(=O)C1=C(O)c2ccccc2N(C(=O)C1)Cc1cccnc1

InChI 1/C18H16N2O4/c1-24-18(23)14-9-16(21)20(11-12-5-4-8-19-10-12)15-7-3-2-6-13(15)17(14)22/h2-8,10,22H,9,11H2,1H3

InChI_3D 1S/C18H16N2O4/c1-24-18(23)14-9-16(21)20(11-12-5-4-8-19-10-12)15-7-3-2-6-13(15)17(14)22/h2-8,10,22H,9,11H2,1H3

AuxInfo 1/0/N:17,1,2,3,5,4,6,7,16,8,18,10,9,13,11,14,12,15,19,20,21,23,22,24/rA:40nCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;s9;d12;;s13;s13s14;;s10;d7s8;s11s14s18;d14;d15;s12;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s17;s18;s18;s23;/rC:3.9567,-.5076,0;3.9596,.4979,0;1.3696,4.749,0;3.0837,-1.0052,0;1.1488,3.7736,0;3.0895,1.006,0;2.3305,5.0442,0;2.84,3.3857,0;2.2192,-.5026,0;1.8791,3.0905,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;-.4461,-3.4087,0;1.654,2.1161,0;3.0705,4.364,0;1.429,1.1418,0;-.1859,1.6971,0;-1.1764,-1.5468,0;1.6481,-2.1108,0;.1776,-2.627,0;4.3887,-.7594,0;4.3936,.7462,0;1.003,5.089,0;3.0816,-1.5052,0;.6708,3.6268,0;3.0902,1.506,0;2.4408,5.5319,0;3.2051,3.0441,0;-.3915,-.3111,0;-.391,.3116,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;2.1412,2.0036,0;1.1669,2.2287,0;2.1262,-2.2574,0;

Duplicates CHEMBL5193938_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193938_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193938_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193938_t0.sdf

Formula	C₁₈H₁₆N₂O₄
MW	324.34
InChIKey	RPHDEWSGEBDLCM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	2.5256
PSA	79.73
MR	91.3208
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.55163
PM7_Total_Energy_ev	-3979.96227
PM7_Electronic_Energy_ev	-30290.09564
PM7_Dipole_Debye	2.72834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.299
PM7_LUMO_Energy_ev	-0.953
PM7_COSMO_Area_square_ang	320.03
PM7_COSMO_Volue_cubic_ang	374.43
PM7_Electron_Affinity_ev	0.953
PM7_Ionization_Energy_ev	9.299
PM7_Energy_Gap_ev	8.346
PM7_Global_Hardness_ev	4.173
PM7_Global_Softness_ev	0.23963575365444525
PM7_Chemical_Potential_ev	-5.126
PM7_Electronigativity_ev	5.126
PM7_Back_Donation_Energy_ev	-1.04325
PM7_Electrophilicity_ev	3.148319674095375
OPENEYE_Name	methyl 5-hydroxy-2-oxo-1-(3-pyridylmethyl)-3~{H}-1-benzazepine-4-carboxylate
SMILES	c1ccc2c(c1)C(=C(CC(=O)N2Cc3cccnc3)C(=O)OC)O
Canonical_SMILES	COC(=O)C1=C(O)c2ccccc2N(C(=O)C1)Cc1cccnc1
InChI	1/C18H16N2O4/c1-24-18(23)14-9-16(21)20(11-12-5-4-8-19-10-12)15-7-3-2-6-13(15)17(14)22/h2-8,10,22H,9,11H2,1H3
InChI_3D	1S/C18H16N2O4/c1-24-18(23)14-9-16(21)20(11-12-5-4-8-19-10-12)15-7-3-2-6-13(15)17(14)22/h2-8,10,22H,9,11H2,1H3
AuxInfo	1/0/N:17,1,2,3,5,4,6,7,16,8,18,10,9,13,11,14,12,15,19,20,21,23,22,24/rA:40nCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;s9;d12;;s13;s13s14;;s10;d7s8;s11s14s18;d14;d15;s12;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s17;s18;s18;s23;/rC:3.9567,-.5076,0;3.9596,.4979,0;1.3696,4.749,0;3.0837,-1.0052,0;1.1488,3.7736,0;3.0895,1.006,0;2.3305,5.0442,0;2.84,3.3857,0;2.2192,-.5026,0;1.8791,3.0905,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;-.1876,-1.696,0;;-.4461,-3.4087,0;1.654,2.1161,0;3.0705,4.364,0;1.429,1.1418,0;-.1859,1.6971,0;-1.1764,-1.5468,0;1.6481,-2.1108,0;.1776,-2.627,0;4.3887,-.7594,0;4.3936,.7462,0;1.003,5.089,0;3.0816,-1.5052,0;.6708,3.6268,0;3.0902,1.506,0;2.4408,5.5319,0;3.2051,3.0441,0;-.3915,-.3111,0;-.391,.3116,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;2.1412,2.0036,0;1.1669,2.2287,0;2.1262,-2.2574,0;
Duplicates	CHEMBL5193938_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193938_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193938_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193938_t0.sdf