CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34807_t0 (11263)

Formula C₂₅H₁₉Cl₂N₃O₂

MW 464.35

InChIKey BYULDQRRUINTAA-LBOYIXSDNA-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 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.83

logP 4.8544

PSA 61.77

MR 135.189

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.02086

PM7_Total_Energy_ev -5008.91308

PM7_Electronic_Energy_ev -41688.59749

PM7_Dipole_Debye 5.79365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.204

PM7_LUMO_Energy_ev -0.946

PM7_COSMO_Area_square_ang 457.61

PM7_COSMO_Volue_cubic_ang 522.04

PM7_Electron_Affinity_ev 0.946

PM7_Ionization_Energy_ev 9.204

PM7_Energy_Gap_ev 8.258

PM7_Global_Hardness_ev 4.129

PM7_Global_Softness_ev 0.2421893921046258

PM7_Chemical_Potential_ev -5.075

PM7_Electronigativity_ev 5.075

PM7_Back_Donation_Energy_ev -1.03225

PM7_Electrophilicity_ev 3.1188695810123517

OPENEYE_Name (~{E})-3-(2,4-dichlorophenyl)-~{N}-[(3~{R})-1-methyl-2-oxo-5-phenyl-3~{H}-1,4-benzodiazepin-3-yl]prop-2-enamide

SMILES c1ccc(cc1)C2=NC(C(=O)N(c3c2cccc3)C)NC(=O)C=Cc4ccc(cc4Cl)Cl

Canonical_SMILES O=C(N[C@@H]1N=C(c2ccccc2)c2c(N(C1=O)C)cccc2)/C=C/c1ccc(cc1Cl)Cl

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/h2-15,24H,1H3,(H,28,31)/f/h28H

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/h2-15,24H,1H3,(H,28,31)/b14-12+/t24-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5;d9;;d6s7;d8;s9;d10s14;s11d12;s12d15;s13s14;;s15;w21;s22;s20;;d19s24;s16s20s25;s23s24;d20;d23;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;s24;s25;s25;s25;s28;/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;7.6309,5.0154,0;.5003,1.6662,0;8.2458,5.8041,0;9.6172,4.7412,0;2.6215,-1.7742,0;1.6906,.4013,0;8.0112,4.0849,0;1.4584,1.3796,0;9.237,5.6717,0;9.0063,3.9431,0;2.6022,-.0243,0;3.0873,2.1814,0;7.3963,3.2963,0;6.4059,3.4345,0;5.791,2.6458,0;3.7246,1.4039,0;1.6379,3.0716,0;3.5069,.4226,0;2.0794,2.1743,0;4.8006,2.784,0;3.5119,3.0868,0;6.1666,1.719,0;9.8484,6.4631,0;9.3845,3.0174,0;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;7.1356,5.0838,0;.3855,2.1528,0;8.0566,6.267,0;10.1128,4.6751,0;7.5841,2.8329,0;6.2181,3.8979,0;4.1769,1.1908,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;4.6128,3.2474,0;

Duplicates ChEBI34807_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34807_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34807_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34807_t0.sdf

Formula	C₂₅H₁₉Cl₂N₃O₂
MW	464.35
InChIKey	BYULDQRRUINTAA-LBOYIXSDNA-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	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.83
logP	4.8544
PSA	61.77
MR	135.189
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.02086
PM7_Total_Energy_ev	-5008.91308
PM7_Electronic_Energy_ev	-41688.59749
PM7_Dipole_Debye	5.79365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.204
PM7_LUMO_Energy_ev	-0.946
PM7_COSMO_Area_square_ang	457.61
PM7_COSMO_Volue_cubic_ang	522.04
PM7_Electron_Affinity_ev	0.946
PM7_Ionization_Energy_ev	9.204
PM7_Energy_Gap_ev	8.258
PM7_Global_Hardness_ev	4.129
PM7_Global_Softness_ev	0.2421893921046258
PM7_Chemical_Potential_ev	-5.075
PM7_Electronigativity_ev	5.075
PM7_Back_Donation_Energy_ev	-1.03225
PM7_Electrophilicity_ev	3.1188695810123517
OPENEYE_Name	(~{E})-3-(2,4-dichlorophenyl)-~{N}-[(3~{R})-1-methyl-2-oxo-5-phenyl-3~{H}-1,4-benzodiazepin-3-yl]prop-2-enamide
SMILES	c1ccc(cc1)C2=NC(C(=O)N(c3c2cccc3)C)NC(=O)C=Cc4ccc(cc4Cl)Cl
Canonical_SMILES	O=C(N[C@@H]1N=C(c2ccccc2)c2c(N(C1=O)C)cccc2)/C=C/c1ccc(cc1Cl)Cl
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/h2-15,24H,1H3,(H,28,31)/f/h28H
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/h2-15,24H,1H3,(H,28,31)/b14-12+/t24-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5;d9;;d6s7;d8;s9;d10s14;s11d12;s12d15;s13s14;;s15;w21;s22;s20;;d19s24;s16s20s25;s23s24;d20;d23;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;s24;s25;s25;s25;s28;/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;7.6309,5.0154,0;.5003,1.6662,0;8.2458,5.8041,0;9.6172,4.7412,0;2.6215,-1.7742,0;1.6906,.4013,0;8.0112,4.0849,0;1.4584,1.3796,0;9.237,5.6717,0;9.0063,3.9431,0;2.6022,-.0243,0;3.0873,2.1814,0;7.3963,3.2963,0;6.4059,3.4345,0;5.791,2.6458,0;3.7246,1.4039,0;1.6379,3.0716,0;3.5069,.4226,0;2.0794,2.1743,0;4.8006,2.784,0;3.5119,3.0868,0;6.1666,1.719,0;9.8484,6.4631,0;9.3845,3.0174,0;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;7.1356,5.0838,0;.3855,2.1528,0;8.0566,6.267,0;10.1128,4.6751,0;7.5841,2.8329,0;6.2181,3.8979,0;4.1769,1.1908,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;4.6128,3.2474,0;
Duplicates	ChEBI34807_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34807_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34807_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34807_t0.sdf