CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4460_t0 (1764)

Formula C₂₅H₂₀N₄O₂

MW 408.46

InChIKey NFHRQQKPEBFUJK-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 3.6293

PSA 77.56

MR 127.315

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.93885

PM7_Total_Energy_ev -4674.64217

PM7_Electronic_Energy_ev -39899.17856

PM7_Dipole_Debye 4.93676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.611

PM7_LUMO_Energy_ev -0.853

PM7_COSMO_Area_square_ang 416.72

PM7_COSMO_Volue_cubic_ang 477.09

PM7_Electron_Affinity_ev 0.853

PM7_Ionization_Energy_ev 8.611

PM7_Energy_Gap_ev 7.758

PM7_Global_Hardness_ev 3.879

PM7_Global_Softness_ev 0.25779840164990975

PM7_Chemical_Potential_ev -4.732

PM7_Electronigativity_ev 4.732

PM7_Back_Donation_Energy_ev -0.96975

PM7_Electrophilicity_ev 2.8862882186130445

OPENEYE_Name ~{N}-[(3~{S})-1-methyl-2-oxo-5-phenyl-3~{H}-1,4-benzodiazepin-3-yl]-1~{H}-indole-2-carboxamide

SMILES c1ccc(cc1)C2=NC(C(=O)N(c3c2cccc3)C)NC(=O)c4cc5ccccc5[nH]4

Canonical_SMILES O=C(c1cc2c([nH]1)cccc2)N[C@H]1N=C(c2ccccc2)c2c(N(C1=O)C)cccc2

InChI 1/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/f/h28H

InChI_3D 1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1

AuxInfo 1/1/N:25,1,3,4,2,5,6,7,9,10,8,11,12,13,14,16,15,17,18,20,19,21,24,23,22,27,26,29,28,31,30/E:(3,4)(9,10)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;d5;s2;s3;d4;s5;s6;s7;;d8s14;d9s10;d11;d12s15;d13s17;d14;s16s17;;s20;s22;;d21s24;s18s20;s19s22s25;s23s24;d22;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s25;s25;s25;s27;s29;/rC:2.6436,-3.7845,0;8.8222,5.717,0;1.7707,-3.2966,0;3.5056,-3.2774,0;;8.029,6.3354,0;-.2322,.9784,0;8.6812,4.7264,0;1.7596,-2.2914,0;3.4945,-2.2723,0;.9648,-.2906,0;7.0947,5.9632,0;.5003,1.6662,0;7.4125,3.4004,0;7.7558,4.3472,0;2.6215,-1.7742,0;1.6906,.4013,0;6.9616,4.9663,0;1.4584,1.3796,0;6.4059,3.4345,0;2.6022,-.0243,0;3.0873,2.1814,0;5.791,2.6458,0;3.7246,1.4039,0;1.6379,3.0716,0;3.5069,.4226,0;6.1274,4.4022,0;2.0794,2.1743,0;4.8006,2.784,0;3.5119,3.0868,0;6.1666,1.719,0;2.6491,-4.2844,0;9.2859,5.9042,0;1.3408,-3.5519,0;3.941,-3.5233,0;-.3639,-.3429,0;8.0995,6.8304,0;-.711,1.1223,0;9.0756,4.4192,0;1.3232,-2.0475,0;3.9255,-2.0188,0;1.081,-.7769,0;6.7003,6.2706,0;.3855,2.1528,0;7.6925,2.9862,0;4.1769,1.1908,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;5.6574,4.5727,0;4.6128,3.2474,0;

Duplicates ChEBI4460_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4460_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4460_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4460_t0.sdf

Formula	C₂₅H₂₀N₄O₂
MW	408.46
InChIKey	NFHRQQKPEBFUJK-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	3.6293
PSA	77.56
MR	127.315
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.93885
PM7_Total_Energy_ev	-4674.64217
PM7_Electronic_Energy_ev	-39899.17856
PM7_Dipole_Debye	4.93676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.611
PM7_LUMO_Energy_ev	-0.853
PM7_COSMO_Area_square_ang	416.72
PM7_COSMO_Volue_cubic_ang	477.09
PM7_Electron_Affinity_ev	0.853
PM7_Ionization_Energy_ev	8.611
PM7_Energy_Gap_ev	7.758
PM7_Global_Hardness_ev	3.879
PM7_Global_Softness_ev	0.25779840164990975
PM7_Chemical_Potential_ev	-4.732
PM7_Electronigativity_ev	4.732
PM7_Back_Donation_Energy_ev	-0.96975
PM7_Electrophilicity_ev	2.8862882186130445
OPENEYE_Name	~{N}-[(3~{S})-1-methyl-2-oxo-5-phenyl-3~{H}-1,4-benzodiazepin-3-yl]-1~{H}-indole-2-carboxamide
SMILES	c1ccc(cc1)C2=NC(C(=O)N(c3c2cccc3)C)NC(=O)c4cc5ccccc5[nH]4
Canonical_SMILES	O=C(c1cc2c([nH]1)cccc2)N[C@H]1N=C(c2ccccc2)c2c(N(C1=O)C)cccc2
InChI	1/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/f/h28H
InChI_3D	1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1
AuxInfo	1/1/N:25,1,3,4,2,5,6,7,9,10,8,11,12,13,14,16,15,17,18,20,19,21,24,23,22,27,26,29,28,31,30/E:(3,4)(9,10)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;d5;s2;s3;d4;s5;s6;s7;;d8s14;d9s10;d11;d12s15;d13s17;d14;s16s17;;s20;s22;;d21s24;s18s20;s19s22s25;s23s24;d22;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s25;s25;s25;s27;s29;/rC:2.6436,-3.7845,0;8.8222,5.717,0;1.7707,-3.2966,0;3.5056,-3.2774,0;;8.029,6.3354,0;-.2322,.9784,0;8.6812,4.7264,0;1.7596,-2.2914,0;3.4945,-2.2723,0;.9648,-.2906,0;7.0947,5.9632,0;.5003,1.6662,0;7.4125,3.4004,0;7.7558,4.3472,0;2.6215,-1.7742,0;1.6906,.4013,0;6.9616,4.9663,0;1.4584,1.3796,0;6.4059,3.4345,0;2.6022,-.0243,0;3.0873,2.1814,0;5.791,2.6458,0;3.7246,1.4039,0;1.6379,3.0716,0;3.5069,.4226,0;6.1274,4.4022,0;2.0794,2.1743,0;4.8006,2.784,0;3.5119,3.0868,0;6.1666,1.719,0;2.6491,-4.2844,0;9.2859,5.9042,0;1.3408,-3.5519,0;3.941,-3.5233,0;-.3639,-.3429,0;8.0995,6.8304,0;-.711,1.1223,0;9.0756,4.4192,0;1.3232,-2.0475,0;3.9255,-2.0188,0;1.081,-.7769,0;6.7003,6.2706,0;.3855,2.1528,0;7.6925,2.9862,0;4.1769,1.1908,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;5.6574,4.5727,0;4.6128,3.2474,0;
Duplicates	ChEBI4460_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4460_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4460_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4460_t0.sdf