CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102834_t0 (2945)

Formula C₁₈H₁₅N₃O₃

MW 321.33

InChIKey APSDZQHWEQIJAG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.56

logP 3.3704

PSA 82.33

MR 98.853

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.98591

PM7_Total_Energy_ev -3854.26006

PM7_Electronic_Energy_ev -27872.07692

PM7_Dipole_Debye 9.6336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.419

PM7_LUMO_Energy_ev -1.331

PM7_COSMO_Area_square_ang 327.34

PM7_COSMO_Volue_cubic_ang 362.52

PM7_Electron_Affinity_ev 1.331

PM7_Ionization_Energy_ev 9.419

PM7_Energy_Gap_ev 8.088

PM7_Global_Hardness_ev 4.044

PM7_Global_Softness_ev 0.24727992087042533

PM7_Chemical_Potential_ev -5.375

PM7_Electronigativity_ev 5.375

PM7_Back_Donation_Energy_ev -1.011

PM7_Electrophilicity_ev 3.572035731948566

OPENEYE_Name (6~{a}~{S})-2-(3-nitrophenyl)-6~{a},7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

SMILES c1cc(cc(c1)[N+](=O)[O-])c2ccc3c(c2)C(=O)N4CCCC4C=N3

Canonical_SMILES O=C1N2CCC[C@H]2C=Nc2c1cc(cc2)c1cccc(c1)[N](=O)O

InChI 1/C18H15N3O3/c22-18-16-10-13(12-3-1-4-14(9-12)21(23)24)6-7-17(16)19-11-15-5-2-8-20(15)18/h1,3-4,6-7,9-11,15H,2,5,8H2

InChI_3D 1S/C18H16N3O3/c22-18-16-10-13(12-3-1-4-14(9-12)21(23)24)6-7-17(16)19-11-15-5-2-8-20(15)18/h1,3-4,6-7,9-11,15H,2,5,8H2,(H,23,24)/t15-/m0/s1

AuxInfo 1/0/N:1,15,2,5,16,3,4,17,7,6,13,9,8,12,18,10,11,14,19,20,21,23,22,24/E:(23,24)/CRV:21.5/rA:39cCCCCCCCCCCCCCCCCCCNNN+O-OOHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s3d6;s2d7s8;s6;s4d10;d5s7;;s10;;s15;s15;s13s16;s11d13;s14s17s18;s12;s21;d14;d21;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;;2.5995,.495,0;3.4648,-.0063,0;-.8675,1.5027,0;1.7313,-1.0038,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;2.5966,-1.505,0;3.4634,-1.0063,0;0,2.0104,0;4.6871,-2.329,0;2.4462,-2.4936,0;3.7367,-4.7257,0;4.5005,-4.0802,0;2.8868,-4.1988,0;4.1226,-3.1544,0;4.3937,-1.373,0;3.1253,-3.2277,0;0,3.0104,0;-.866,3.5104,0;1.4902,-2.787,0;.866,3.5104,0;-1.3001,.2469,0;0,-.5,0;2.6003,.995,0;3.8982,.2431,0;-1.3012,1.7514,0;1.298,-1.2531,0;1.3012,1.7514,0;5.1814,-2.4042,0;4.0976,-5.0718,0;3.4303,-5.1208,0;4.9411,-3.8439,0;4.7815,-4.4938,0;2.6692,-4.649,0;2.4163,-4.0295,0;3.8732,-2.721,0;

Duplicates CHEMBL102834_t0;CHEMBL102834_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102834_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102834_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102834_t0.sdf

Formula	C₁₈H₁₅N₃O₃
MW	321.33
InChIKey	APSDZQHWEQIJAG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.56
logP	3.3704
PSA	82.33
MR	98.853
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.98591
PM7_Total_Energy_ev	-3854.26006
PM7_Electronic_Energy_ev	-27872.07692
PM7_Dipole_Debye	9.6336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.419
PM7_LUMO_Energy_ev	-1.331
PM7_COSMO_Area_square_ang	327.34
PM7_COSMO_Volue_cubic_ang	362.52
PM7_Electron_Affinity_ev	1.331
PM7_Ionization_Energy_ev	9.419
PM7_Energy_Gap_ev	8.088
PM7_Global_Hardness_ev	4.044
PM7_Global_Softness_ev	0.24727992087042533
PM7_Chemical_Potential_ev	-5.375
PM7_Electronigativity_ev	5.375
PM7_Back_Donation_Energy_ev	-1.011
PM7_Electrophilicity_ev	3.572035731948566
OPENEYE_Name	(6~{a}~{S})-2-(3-nitrophenyl)-6~{a},7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILES	c1cc(cc(c1)[N+](=O)[O-])c2ccc3c(c2)C(=O)N4CCCC4C=N3
Canonical_SMILES	O=C1N2CCC[C@H]2C=Nc2c1cc(cc2)c1cccc(c1)[N](=O)O
InChI	1/C18H15N3O3/c22-18-16-10-13(12-3-1-4-14(9-12)21(23)24)6-7-17(16)19-11-15-5-2-8-20(15)18/h1,3-4,6-7,9-11,15H,2,5,8H2
InChI_3D	1S/C18H16N3O3/c22-18-16-10-13(12-3-1-4-14(9-12)21(23)24)6-7-17(16)19-11-15-5-2-8-20(15)18/h1,3-4,6-7,9-11,15H,2,5,8H2,(H,23,24)/t15-/m0/s1
AuxInfo	1/0/N:1,15,2,5,16,3,4,17,7,6,13,9,8,12,18,10,11,14,19,20,21,23,22,24/E:(23,24)/CRV:21.5/rA:39cCCCCCCCCCCCCCCCCCCNNN+O-OOHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s3d6;s2d7s8;s6;s4d10;d5s7;;s10;;s15;s15;s13s16;s11d13;s14s17s18;s12;s21;d14;d21;s1;s2;s3;s4;s5;s6;s7;s13;s15;s15;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;;2.5995,.495,0;3.4648,-.0063,0;-.8675,1.5027,0;1.7313,-1.0038,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;2.5966,-1.505,0;3.4634,-1.0063,0;0,2.0104,0;4.6871,-2.329,0;2.4462,-2.4936,0;3.7367,-4.7257,0;4.5005,-4.0802,0;2.8868,-4.1988,0;4.1226,-3.1544,0;4.3937,-1.373,0;3.1253,-3.2277,0;0,3.0104,0;-.866,3.5104,0;1.4902,-2.787,0;.866,3.5104,0;-1.3001,.2469,0;0,-.5,0;2.6003,.995,0;3.8982,.2431,0;-1.3012,1.7514,0;1.298,-1.2531,0;1.3012,1.7514,0;5.1814,-2.4042,0;4.0976,-5.0718,0;3.4303,-5.1208,0;4.9411,-3.8439,0;4.7815,-4.4938,0;2.6692,-4.649,0;2.4163,-4.0295,0;3.8732,-2.721,0;
Duplicates	CHEMBL102834_t0;CHEMBL102834_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102834_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102834_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102834_t0.sdf