CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34942 (11372)

Formula C₂₅H₂₀FN₃O

MW 397.45

InChIKey CGBANSGENFERAT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

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 0

XLogP3 0

XLogP 4.71

logP 4.2327

PSA 48.46

MR 124.05

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.41731

PM7_Total_Energy_ev -4658.77534

PM7_Electronic_Energy_ev -40440.92387

PM7_Dipole_Debye 5.53889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.089

PM7_LUMO_Energy_ev -0.576

PM7_COSMO_Area_square_ang 382.86

PM7_COSMO_Volue_cubic_ang 470.45

PM7_Electron_Affinity_ev 0.576

PM7_Ionization_Energy_ev 8.089

PM7_Energy_Gap_ev 7.513

PM7_Global_Hardness_ev 3.7565

PM7_Global_Softness_ev 0.2662052442433116

PM7_Chemical_Potential_ev -4.3325

PM7_Electronigativity_ev 4.3325

PM7_Back_Donation_Energy_ev -0.939125

PM7_Electrophilicity_ev 2.4984102555570344

OPENEYE_Name (3~{R})-5-(2-fluorophenyl)-3-(1~{H}-indol-3-ylmethyl)-1-methyl-3~{H}-1,4-benzodiazepin-2-one

SMILES c1ccc2c(c1)c(c[nH]2)CC3C(=O)N(c4ccccc4C(=N3)c5ccccc5F)C

Canonical_SMILES O=C1[C@H](N=C(c2c(N1C)cccc2)c1ccccc1F)Cc1c[nH]c2c1cccc2

InChI 1/C25H20FN3O/c1-29-23-13-7-4-10-19(23)24(18-9-2-5-11-20(18)26)28-22(25(29)30)14-16-15-27-21-12-6-3-8-17(16)21/h2-13,15,22,27H,14H2,1H3

InChI_3D 1S/C25H20FN3O/c1-29-23-13-7-4-10-19(23)24(18-9-2-5-11-20(18)26)28-22(25(29)30)14-16-15-27-21-12-6-3-8-17(16)21/h2-13,15,22,27H,14H2,1H3/t22-/m1/s1

AuxInfo 1/0/N:24,3,1,2,6,4,5,7,9,8,12,10,11,25,13,17,14,16,15,20,18,23,19,21,22,30,27,26,28,29/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;s2;s3;s4;s5;s6;;d7;d8;d9;d13s14;d10s14;d11s15;d12s16;s15s16;;s22;;s17s23;d21s23;s13s18;s19s22s24;d22;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s24;s24;s24;s25;s25;s27;/rC:8.2849,1.9809,0;;1.766,-3.2838,0;9.0178,1.2921,0;-.2322,.9784,0;2.6346,-3.7793,0;7.3277,1.6893,0;.9648,-.2906,0;1.755,-2.2838,0;8.7935,.3117,0;.5003,1.6662,0;3.5011,-3.2697,0;6.4007,-.7575,0;7.0951,.7167,0;1.6906,.4013,0;2.6215,-1.7742,0;6.2124,.2319,0;7.8289,.027,0;1.4584,1.3796,0;3.4989,-2.2646,0;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;1.6379,3.0716,0;5.3077,.6581,0;3.5069,.4226,0;7.3997,-.884,0;2.0794,2.1743,0;3.5119,3.0868,0;4.3608,-1.7576,0;8.3985,2.4678,0;-.3639,-.3429,0;1.335,-3.5372,0;9.4961,1.4378,0;-.711,1.1223,0;2.6379,-4.2793,0;6.9635,2.0319,0;1.081,-.7769,0;1.3196,-2.0379,0;9.1579,-.0308,0;.3855,2.1528,0;3.9353,-3.5175,0;6.0583,-1.1219,0;4.032,1.7982,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;5.0946,.2058,0;5.5208,1.1104,0;7.6404,-1.3222,0;

Duplicates ChEBI34942

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34942.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34942.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34942.sdf

Formula	C₂₅H₂₀FN₃O
MW	397.45
InChIKey	CGBANSGENFERAT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
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	0
XLogP3	0
XLogP	4.71
logP	4.2327
PSA	48.46
MR	124.05
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.41731
PM7_Total_Energy_ev	-4658.77534
PM7_Electronic_Energy_ev	-40440.92387
PM7_Dipole_Debye	5.53889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.089
PM7_LUMO_Energy_ev	-0.576
PM7_COSMO_Area_square_ang	382.86
PM7_COSMO_Volue_cubic_ang	470.45
PM7_Electron_Affinity_ev	0.576
PM7_Ionization_Energy_ev	8.089
PM7_Energy_Gap_ev	7.513
PM7_Global_Hardness_ev	3.7565
PM7_Global_Softness_ev	0.2662052442433116
PM7_Chemical_Potential_ev	-4.3325
PM7_Electronigativity_ev	4.3325
PM7_Back_Donation_Energy_ev	-0.939125
PM7_Electrophilicity_ev	2.4984102555570344
OPENEYE_Name	(3~{R})-5-(2-fluorophenyl)-3-(1~{H}-indol-3-ylmethyl)-1-methyl-3~{H}-1,4-benzodiazepin-2-one
SMILES	c1ccc2c(c1)c(c[nH]2)CC3C(=O)N(c4ccccc4C(=N3)c5ccccc5F)C
Canonical_SMILES	O=C1[C@H](N=C(c2c(N1C)cccc2)c1ccccc1F)Cc1c[nH]c2c1cccc2
InChI	1/C25H20FN3O/c1-29-23-13-7-4-10-19(23)24(18-9-2-5-11-20(18)26)28-22(25(29)30)14-16-15-27-21-12-6-3-8-17(16)21/h2-13,15,22,27H,14H2,1H3
InChI_3D	1S/C25H20FN3O/c1-29-23-13-7-4-10-19(23)24(18-9-2-5-11-20(18)26)28-22(25(29)30)14-16-15-27-21-12-6-3-8-17(16)21/h2-13,15,22,27H,14H2,1H3/t22-/m1/s1
AuxInfo	1/0/N:24,3,1,2,6,4,5,7,9,8,12,10,11,25,13,17,14,16,15,20,18,23,19,21,22,30,27,26,28,29/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;s2;s3;s4;s5;s6;;d7;d8;d9;d13s14;d10s14;d11s15;d12s16;s15s16;;s22;;s17s23;d21s23;s13s18;s19s22s24;d22;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s24;s24;s24;s25;s25;s27;/rC:8.2849,1.9809,0;;1.766,-3.2838,0;9.0178,1.2921,0;-.2322,.9784,0;2.6346,-3.7793,0;7.3277,1.6893,0;.9648,-.2906,0;1.755,-2.2838,0;8.7935,.3117,0;.5003,1.6662,0;3.5011,-3.2697,0;6.4007,-.7575,0;7.0951,.7167,0;1.6906,.4013,0;2.6215,-1.7742,0;6.2124,.2319,0;7.8289,.027,0;1.4584,1.3796,0;3.4989,-2.2646,0;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;1.6379,3.0716,0;5.3077,.6581,0;3.5069,.4226,0;7.3997,-.884,0;2.0794,2.1743,0;3.5119,3.0868,0;4.3608,-1.7576,0;8.3985,2.4678,0;-.3639,-.3429,0;1.335,-3.5372,0;9.4961,1.4378,0;-.711,1.1223,0;2.6379,-4.2793,0;6.9635,2.0319,0;1.081,-.7769,0;1.3196,-2.0379,0;9.1579,-.0308,0;.3855,2.1528,0;3.9353,-3.5175,0;6.0583,-1.1219,0;4.032,1.7982,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;5.0946,.2058,0;5.5208,1.1104,0;7.6404,-1.3222,0;
Duplicates	ChEBI34942
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34942.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34942.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34942.sdf