CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101373 (1454)

Formula C₁₉H₁₈N₂O₂

MW 306.36

InChIKey MPQGHRDCWUNKHG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 3.0562

PSA 41.9

MR 98.1035

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.87997

PM7_Total_Energy_ev -3538.81545

PM7_Electronic_Energy_ev -26109.062

PM7_Dipole_Debye 3.15646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.741

PM7_LUMO_Energy_ev -0.73

PM7_COSMO_Area_square_ang 328.68

PM7_COSMO_Volue_cubic_ang 364.04

PM7_Electron_Affinity_ev 0.73

PM7_Ionization_Energy_ev 8.741

PM7_Energy_Gap_ev 8.011

PM7_Global_Hardness_ev 4.0055

PM7_Global_Softness_ev 0.24965672200724004

PM7_Chemical_Potential_ev -4.7355

PM7_Electronigativity_ev 4.7355

PM7_Back_Donation_Energy_ev -1.001375

PM7_Electrophilicity_ev 2.799271033578829

OPENEYE_Name (6~{a}~{S})-2-(4-methoxyphenyl)-6~{a},7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

SMILES c1cc2c(cc1c3ccc(cc3)OC)C(=O)N4CCCC4C=N2

Canonical_SMILES COc1ccc(cc1)c1ccc2c(c1)C(=O)N1CCC[C@H]1C=N2

InChI 1/C19H18N2O2/c1-23-16-7-4-13(5-8-16)14-6-9-18-17(11-14)19(22)21-10-2-3-15(21)12-20-18/h4-9,11-12,15H,2-3,10H2,1H3

InChI_3D 1S/C19H18N2O2/c1-23-16-7-4-13(5-8-16)14-6-9-18-17(11-14)19(22)21-10-2-3-15(21)12-20-18/h4-9,11-12,15H,2-3,10H2,1H3/t15-/m0/s1

AuxInfo 1/0/N:19,15,16,2,3,1,5,6,4,17,7,13,8,9,18,12,10,11,14,20,21,22,23/E:(4,5)(7,8)/rA:41cCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7s8;s7;s4d10;s5d6;;s10;;s15;s15;s13s16;;s11d13;s14s17s18;d14;s12s19;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;/rC:.866,-1.5,0;-.8675,.4975,0;.8675,.4975,0;.866,-2.5,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,-1.5,0;;0,-1,0;-.866,-2.5,0;0,-3,0;0,2.0104,0;-.5311,-4.7219,0;-1.7969,-2.8653,0;-3.0814,-5.1009,0;-2.1401,-5.4382,0;-3.0515,-4.1013,0;-1.5283,-4.6472,0;-.866,3.5104,0;.149,-3.9888,0;-2.0917,-3.8209,0;-2.53,-2.1852,0;0,3.0104,0;1.299,-1.25,0;-1.3001,.2469,0;1.3001,.2469,0;1.299,-2.75,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,-1.25,0;-.3485,-5.1873,0;-3.2,-5.5866,0;-3.5769,-5.0338,0;-1.7147,-5.7011,0;-2.357,-5.8887,0;-3.5501,-4.1387,0;-3.1408,-3.6094,0;-1.2783,-4.2141,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;

Duplicates CHEMBL101373

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101373.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101373.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101373.sdf

Formula	C₁₉H₁₈N₂O₂
MW	306.36
InChIKey	MPQGHRDCWUNKHG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	3.0562
PSA	41.9
MR	98.1035
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.87997
PM7_Total_Energy_ev	-3538.81545
PM7_Electronic_Energy_ev	-26109.062
PM7_Dipole_Debye	3.15646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.741
PM7_LUMO_Energy_ev	-0.73
PM7_COSMO_Area_square_ang	328.68
PM7_COSMO_Volue_cubic_ang	364.04
PM7_Electron_Affinity_ev	0.73
PM7_Ionization_Energy_ev	8.741
PM7_Energy_Gap_ev	8.011
PM7_Global_Hardness_ev	4.0055
PM7_Global_Softness_ev	0.24965672200724004
PM7_Chemical_Potential_ev	-4.7355
PM7_Electronigativity_ev	4.7355
PM7_Back_Donation_Energy_ev	-1.001375
PM7_Electrophilicity_ev	2.799271033578829
OPENEYE_Name	(6~{a}~{S})-2-(4-methoxyphenyl)-6~{a},7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILES	c1cc2c(cc1c3ccc(cc3)OC)C(=O)N4CCCC4C=N2
Canonical_SMILES	COc1ccc(cc1)c1ccc2c(c1)C(=O)N1CCC[C@H]1C=N2
InChI	1/C19H18N2O2/c1-23-16-7-4-13(5-8-16)14-6-9-18-17(11-14)19(22)21-10-2-3-15(21)12-20-18/h4-9,11-12,15H,2-3,10H2,1H3
InChI_3D	1S/C19H18N2O2/c1-23-16-7-4-13(5-8-16)14-6-9-18-17(11-14)19(22)21-10-2-3-15(21)12-20-18/h4-9,11-12,15H,2-3,10H2,1H3/t15-/m0/s1
AuxInfo	1/0/N:19,15,16,2,3,1,5,6,4,17,7,13,8,9,18,12,10,11,14,20,21,22,23/E:(4,5)(7,8)/rA:41cCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7s8;s7;s4d10;s5d6;;s10;;s15;s15;s13s16;;s11d13;s14s17s18;d14;s12s19;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;/rC:.866,-1.5,0;-.8675,.4975,0;.8675,.4975,0;.866,-2.5,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,-1.5,0;;0,-1,0;-.866,-2.5,0;0,-3,0;0,2.0104,0;-.5311,-4.7219,0;-1.7969,-2.8653,0;-3.0814,-5.1009,0;-2.1401,-5.4382,0;-3.0515,-4.1013,0;-1.5283,-4.6472,0;-.866,3.5104,0;.149,-3.9888,0;-2.0917,-3.8209,0;-2.53,-2.1852,0;0,3.0104,0;1.299,-1.25,0;-1.3001,.2469,0;1.3001,.2469,0;1.299,-2.75,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,-1.25,0;-.3485,-5.1873,0;-3.2,-5.5866,0;-3.5769,-5.0338,0;-1.7147,-5.7011,0;-2.357,-5.8887,0;-3.5501,-4.1387,0;-3.1408,-3.6094,0;-1.2783,-4.2141,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;
Duplicates	CHEMBL101373
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101373.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101373.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101373.sdf