CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4460_t1 (1765)

Formula C₂₅H₂₀N₄O₂

MW 408.46

InChIKey WLSQOVURDNXNIG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 3.2026

PSA 76.35

MR 123.749

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.00513

PM7_Total_Energy_ev -4673.9302

PM7_Electronic_Energy_ev -41078.7595

PM7_Dipole_Debye 7.37872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.11

PM7_LUMO_Energy_ev -1.189

PM7_COSMO_Area_square_ang 402.95

PM7_COSMO_Volue_cubic_ang 483.87

PM7_Electron_Affinity_ev 1.189

PM7_Ionization_Energy_ev 8.11

PM7_Energy_Gap_ev 6.921

PM7_Global_Hardness_ev 3.4605

PM7_Global_Softness_ev 0.2889755815633579

PM7_Chemical_Potential_ev -4.6495

PM7_Electronigativity_ev 4.6495

PM7_Back_Donation_Energy_ev -0.865125

PM7_Electrophilicity_ev 3.123515424071666

OPENEYE_Name (~{N}~{E},2~{S})-~{N}-(1-methyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-ylidene)indoline-2-carboxamide

SMILES c1ccc(cc1)c2c3ccccc3n(c(=O)c(=NC(=O)C4Cc5ccccc5N4)n2)C

Canonical_SMILES O=C([C@@H]1Cc2c(N1)cccc2)/N=c1/nc(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/h2-14,20,26H,15H2,1H3

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/h2-14,20,26H,15H2,1H3/b28-23+/t20-/m0/s1

AuxInfo 1/0/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)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;d5;s2;s3;d4;s5;s6;s7;;d8s14;d9s10;d11;d12s15;d13s17;s14;s16s17;;s20;s22;;d21s24;s18s20;s19s22s25;s23w24;d22;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s20;s25;s25;s25;s27;/rC:2.6436,-3.7845,0;8.6357,3.5618,0;1.7707,-3.2966,0;3.5056,-3.2774,0;;7.8076,4.1327,0;-.2322,.9784,0;8.5529,2.5646,0;1.7596,-2.2914,0;3.4945,-2.2723,0;.9648,-.2906,0;6.8967,3.7063,0;.5003,1.6662,0;7.3642,1.1666,0;7.6514,2.1318,0;2.6215,-1.7742,0;1.6906,.4013,0;6.8223,2.7033,0;1.4584,1.3796,0;6.3573,1.1416,0;2.6022,-.0243,0;3.0873,2.1814,0;5.3846,.9095,0;3.7246,1.4039,0;1.6379,3.0716,0;3.5069,.4226,0;6.0226,2.0913,0;2.0794,2.1743,0;4.6973,1.6359,0;3.5119,3.0868,0;5.0992,-.0489,0;2.6491,-4.2844,0;9.0876,3.7758,0;1.3408,-3.5519,0;3.941,-3.5233,0;-.3639,-.3429,0;7.849,4.6309,0;-.711,1.1223,0;8.9648,2.2811,0;1.3232,-2.0475,0;3.9255,-2.0188,0;1.081,-.7769,0;6.485,3.9901,0;.3855,2.1528,0;7.3243,.6681,0;7.8557,1.0748,0;6.4219,.6458,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;5.5434,2.234,0;

Duplicates ChEBI4460_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4460_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4460_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4460_t1.sdf

Formula	C₂₅H₂₀N₄O₂
MW	408.46
InChIKey	WLSQOVURDNXNIG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	3.2026
PSA	76.35
MR	123.749
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.00513
PM7_Total_Energy_ev	-4673.9302
PM7_Electronic_Energy_ev	-41078.7595
PM7_Dipole_Debye	7.37872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.11
PM7_LUMO_Energy_ev	-1.189
PM7_COSMO_Area_square_ang	402.95
PM7_COSMO_Volue_cubic_ang	483.87
PM7_Electron_Affinity_ev	1.189
PM7_Ionization_Energy_ev	8.11
PM7_Energy_Gap_ev	6.921
PM7_Global_Hardness_ev	3.4605
PM7_Global_Softness_ev	0.2889755815633579
PM7_Chemical_Potential_ev	-4.6495
PM7_Electronigativity_ev	4.6495
PM7_Back_Donation_Energy_ev	-0.865125
PM7_Electrophilicity_ev	3.123515424071666
OPENEYE_Name	(~{N}~{E},2~{S})-~{N}-(1-methyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-ylidene)indoline-2-carboxamide
SMILES	c1ccc(cc1)c2c3ccccc3n(c(=O)c(=NC(=O)C4Cc5ccccc5N4)n2)C
Canonical_SMILES	O=C([C@@H]1Cc2c(N1)cccc2)/N=c1/nc(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/h2-14,20,26H,15H2,1H3
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/h2-14,20,26H,15H2,1H3/b28-23+/t20-/m0/s1
AuxInfo	1/0/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)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;d5;s2;s3;d4;s5;s6;s7;;d8s14;d9s10;d11;d12s15;d13s17;s14;s16s17;;s20;s22;;d21s24;s18s20;s19s22s25;s23w24;d22;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s20;s25;s25;s25;s27;/rC:2.6436,-3.7845,0;8.6357,3.5618,0;1.7707,-3.2966,0;3.5056,-3.2774,0;;7.8076,4.1327,0;-.2322,.9784,0;8.5529,2.5646,0;1.7596,-2.2914,0;3.4945,-2.2723,0;.9648,-.2906,0;6.8967,3.7063,0;.5003,1.6662,0;7.3642,1.1666,0;7.6514,2.1318,0;2.6215,-1.7742,0;1.6906,.4013,0;6.8223,2.7033,0;1.4584,1.3796,0;6.3573,1.1416,0;2.6022,-.0243,0;3.0873,2.1814,0;5.3846,.9095,0;3.7246,1.4039,0;1.6379,3.0716,0;3.5069,.4226,0;6.0226,2.0913,0;2.0794,2.1743,0;4.6973,1.6359,0;3.5119,3.0868,0;5.0992,-.0489,0;2.6491,-4.2844,0;9.0876,3.7758,0;1.3408,-3.5519,0;3.941,-3.5233,0;-.3639,-.3429,0;7.849,4.6309,0;-.711,1.1223,0;8.9648,2.2811,0;1.3232,-2.0475,0;3.9255,-2.0188,0;1.081,-.7769,0;6.485,3.9901,0;.3855,2.1528,0;7.3243,.6681,0;7.8557,1.0748,0;6.4219,.6458,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;5.5434,2.234,0;
Duplicates	ChEBI4460_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4460_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4460_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4460_t1.sdf