CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34807_t1 (11264)

Formula C₂₅H₁₉Cl₂N₃O₂

MW 464.35

InChIKey PRFJDUYLUDTBMZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.32

logP 4.9674

PSA 64.32

MR 128.449

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.12665

PM7_Total_Energy_ev -5008.56803

PM7_Electronic_Energy_ev -42613.56725

PM7_Dipole_Debye 8.07666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.449

PM7_LUMO_Energy_ev -1.2

PM7_COSMO_Area_square_ang 442.26

PM7_COSMO_Volue_cubic_ang 526.25

PM7_Electron_Affinity_ev 1.2

PM7_Ionization_Energy_ev 9.449

PM7_Energy_Gap_ev 8.249

PM7_Global_Hardness_ev 4.1245

PM7_Global_Softness_ev 0.24245363074312037

PM7_Chemical_Potential_ev -5.3245

PM7_Electronigativity_ev 5.3245

PM7_Back_Donation_Energy_ev -1.031125

PM7_Electrophilicity_ev 3.4368166141350467

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

SMILES c1ccc(cc1)c2c3ccccc3n(c(=O)c(=NC(=O)CCc4ccc(cc4Cl)Cl)n2)C

Canonical_SMILES Clc1ccc(c(c1)Cl)CCC(=O)/N=c1/nc(c2ccccc2)c2c(n(c1=O)C)cccc2

InChI 1/C25H19Cl2N3O2/c1-30-21-10-6-5-9-19(21)23(17-7-3-2-4-8-17)29-24(25(30)32)28-22(31)14-12-16-11-13-18(26)15-20(16)27/h2-11,13,15H,12,14H2,1H3

InChI_3D 1S/C25H19Cl2N3O2/c1-30-21-10-6-5-9-19(21)23(17-7-3-2-4-8-17)29-24(25(30)32)28-22(31)14-12-16-11-13-18(26)15-20(16)27/h2-11,13,15H,12,14H2,1H3/b28-24+

AuxInfo 1/0/N:25,1,2,3,4,5,6,7,8,10,9,21,11,22,12,15,13,17,14,18,16,23,19,24,20,31,32,28,26,27,30,29/E:(3,4)(7,8)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5;d9;;d6s7;d8;s9;d10s14;s11d12;s12d15;s13s14;;s15;s21;s22;s20;;d19s24;s16s20s25;s23w24;d20;d23;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s25;s25;s25;/rC:2.6436,-3.7845,0;1.7707,-3.2966,0;3.5056,-3.2774,0;;-.2322,.9784,0;1.7596,-2.2914,0;3.4945,-2.2723,0;.9648,-.2906,0;8.5868,2.5698,0;.5003,1.6662,0;9.5595,2.8019,0;9.967,1.1153,0;2.6215,-1.7742,0;1.6906,.4013,0;8.3027,1.6056,0;1.4584,1.3796,0;10.2511,2.0796,0;8.9914,.8735,0;2.6022,-.0243,0;3.0873,2.1814,0;7.33,1.3736,0;6.3573,1.1416,0;5.3846,.9095,0;3.7246,1.4039,0;1.6379,3.0716,0;3.5069,.4226,0;2.0794,2.1743,0;4.6973,1.6359,0;3.5119,3.0868,0;5.0992,-.0489,0;11.2228,2.3159,0;8.7088,-.0858,0;2.6491,-4.2844,0;1.3408,-3.5519,0;3.941,-3.5233,0;-.3639,-.3429,0;-.711,1.1223,0;1.3232,-2.0475,0;3.9255,-2.0188,0;1.081,-.7769,0;8.2426,2.9325,0;.3855,2.1528,0;9.7008,3.2815,0;10.3128,.7542,0;7.214,1.8599,0;7.446,.8872,0;6.2413,1.6279,0;6.4733,.6552,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;

Duplicates ChEBI34807_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34807_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34807_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34807_t1.sdf

Formula	C₂₅H₁₉Cl₂N₃O₂
MW	464.35
InChIKey	PRFJDUYLUDTBMZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.32
logP	4.9674
PSA	64.32
MR	128.449
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.12665
PM7_Total_Energy_ev	-5008.56803
PM7_Electronic_Energy_ev	-42613.56725
PM7_Dipole_Debye	8.07666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.449
PM7_LUMO_Energy_ev	-1.2
PM7_COSMO_Area_square_ang	442.26
PM7_COSMO_Volue_cubic_ang	526.25
PM7_Electron_Affinity_ev	1.2
PM7_Ionization_Energy_ev	9.449
PM7_Energy_Gap_ev	8.249
PM7_Global_Hardness_ev	4.1245
PM7_Global_Softness_ev	0.24245363074312037
PM7_Chemical_Potential_ev	-5.3245
PM7_Electronigativity_ev	5.3245
PM7_Back_Donation_Energy_ev	-1.031125
PM7_Electrophilicity_ev	3.4368166141350467
OPENEYE_Name	(~{N}~{E})-3-(2,4-dichlorophenyl)-~{N}-(1-methyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-ylidene)propanamide
SMILES	c1ccc(cc1)c2c3ccccc3n(c(=O)c(=NC(=O)CCc4ccc(cc4Cl)Cl)n2)C
Canonical_SMILES	Clc1ccc(c(c1)Cl)CCC(=O)/N=c1/nc(c2ccccc2)c2c(n(c1=O)C)cccc2
InChI	1/C25H19Cl2N3O2/c1-30-21-10-6-5-9-19(21)23(17-7-3-2-4-8-17)29-24(25(30)32)28-22(31)14-12-16-11-13-18(26)15-20(16)27/h2-11,13,15H,12,14H2,1H3
InChI_3D	1S/C25H19Cl2N3O2/c1-30-21-10-6-5-9-19(21)23(17-7-3-2-4-8-17)29-24(25(30)32)28-22(31)14-12-16-11-13-18(26)15-20(16)27/h2-11,13,15H,12,14H2,1H3/b28-24+
AuxInfo	1/0/N:25,1,2,3,4,5,6,7,8,10,9,21,11,22,12,15,13,17,14,18,16,23,19,24,20,31,32,28,26,27,30,29/E:(3,4)(7,8)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5;d9;;d6s7;d8;s9;d10s14;s11d12;s12d15;s13s14;;s15;s21;s22;s20;;d19s24;s16s20s25;s23w24;d20;d23;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s25;s25;s25;/rC:2.6436,-3.7845,0;1.7707,-3.2966,0;3.5056,-3.2774,0;;-.2322,.9784,0;1.7596,-2.2914,0;3.4945,-2.2723,0;.9648,-.2906,0;8.5868,2.5698,0;.5003,1.6662,0;9.5595,2.8019,0;9.967,1.1153,0;2.6215,-1.7742,0;1.6906,.4013,0;8.3027,1.6056,0;1.4584,1.3796,0;10.2511,2.0796,0;8.9914,.8735,0;2.6022,-.0243,0;3.0873,2.1814,0;7.33,1.3736,0;6.3573,1.1416,0;5.3846,.9095,0;3.7246,1.4039,0;1.6379,3.0716,0;3.5069,.4226,0;2.0794,2.1743,0;4.6973,1.6359,0;3.5119,3.0868,0;5.0992,-.0489,0;11.2228,2.3159,0;8.7088,-.0858,0;2.6491,-4.2844,0;1.3408,-3.5519,0;3.941,-3.5233,0;-.3639,-.3429,0;-.711,1.1223,0;1.3232,-2.0475,0;3.9255,-2.0188,0;1.081,-.7769,0;8.2426,2.9325,0;.3855,2.1528,0;9.7008,3.2815,0;10.3128,.7542,0;7.214,1.8599,0;7.446,.8872,0;6.2413,1.6279,0;6.4733,.6552,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;
Duplicates	ChEBI34807_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34807_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34807_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34807_t1.sdf