CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105775_s0 (6006)

Formula C₃₂H₂₉N₅O₅

MW 563.61

InChIKey XSHMFCLLINAWBH-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.48

logP 5.1537

PSA 111.29

MR 166.308

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.51515

PM7_Total_Energy_ev -6728.1199

PM7_Electronic_Energy_ev -67993.8477

PM7_Dipole_Debye 4.73291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.302

PM7_LUMO_Energy_ev -0.603

PM7_COSMO_Area_square_ang 541.81

PM7_COSMO_Volue_cubic_ang 655.85

PM7_Electron_Affinity_ev 0.603

PM7_Ionization_Energy_ev 8.302

PM7_Energy_Gap_ev 7.699

PM7_Global_Hardness_ev 3.8495

PM7_Global_Softness_ev 0.25977399662293804

PM7_Chemical_Potential_ev -4.4525

PM7_Electronigativity_ev 4.4525

PM7_Back_Donation_Energy_ev -0.962375

PM7_Electrophilicity_ev 2.574978081569035

OPENEYE_Name 2-[(3~{S})-2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-~{N}-(4-methoxyphenyl)-~{N}-methyl-acetamide

SMILES c1ccc(cc1)N2c3ccccc3N(C(=O)C(C2=O)NC(=O)Nc4ccccc4)CC(=O)N(c5ccc(cc5)OC)C

Canonical_SMILES COc1ccc(cc1)N(C(=O)CN1C(=O)[C@H](NC(=O)Nc2ccccc2)C(=O)N(c2c1cccc2)c1ccccc1)C

InChI 1/C32H29N5O5/c1-35(23-17-19-25(42-2)20-18-23)28(38)21-36-26-15-9-10-16-27(26)37(24-13-7-4-8-14-24)31(40)29(30(36)39)34-32(41)33-22-11-5-3-6-12-22/h3-20,29H,21H2,1-2H3,(H2,33,34,41)/f/h33-34H

InChI_3D 1S/C32H29N5O5/c1-35(23-17-19-25(42-2)20-18-23)28(38)21-36-26-15-9-10-16-27(26)37(24-13-7-4-8-14-24)31(40)29(30(36)39)34-32(41)33-22-11-5-3-6-12-22/h3-20,29H,21H2,1-2H3,(H2,33,34,41)/t29-/m0/s1

AuxInfo 1/1/N:30,31,2,1,7,8,3,4,6,5,13,14,9,10,12,11,15,16,17,18,32,22,23,19,24,21,20,27,29,26,25,28,35,36,37,34,33,40,39,38,41,42/E:(5,6)(7,8)(11,12)(13,14)(17,18)(19,20)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d5;d2;s2;s3;d4;s5;s6;s7;d8;;;d15;s16;d9s10;d11;d12s20;d13s14;s15d16;s17d18;;;;;s25s26;;;s27;s19s20s25;s21s26s32;s22s28;s28s29;s23s27s30;d25;d26;d27;d28;s24s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s29;s30;s30;s30;s31;s31;s31;s32;s32;s35;s36;/rC:2.2666,-4.801,0;-5.8836,-.2391,0;1.3097,-4.5105,0;3.0006,-4.1218,0;3.9567,-.5076,0;3.9596,.4979,0;-5.7392,-1.2286,0;-5.1025,.3853,0;1.0845,-3.5309,0;2.7754,-3.1421,0;3.0837,-1.0052,0;3.0895,1.006,0;-4.8041,-1.5975,0;-4.1674,.0164,0;2.3301,5.0364,0;.6396,5.4269,0;2.5563,6.0158,0;.8658,6.4063,0;1.8162,-2.8417,0;2.2192,-.5026,0;2.222,.5029,0;-4.0135,-.9768,0;1.3729,4.7469,0;1.8253,6.7057,0;.436,-.9143,0;.4384,.9159,0;1.8791,3.0905,0;-2.3004,-.7217,0;;.1915,3.4803,0;3.0067,7.9724,0;1.654,2.1161,0;1.4241,-1.1362,0;1.429,1.1418,0;-3.0833,-1.3438,0;-1.3701,-1.0887,0;1.1478,3.7726,0;-.1876,-1.696,0;-.1859,1.6971,0;2.8354,3.3828,0;-2.4477,.2674,0;2.0503,7.6801,0;2.3786,-5.2883,0;-6.3488,-.0556,0;.9442,-4.8517,0;3.4784,-4.2691,0;4.3887,-.7594,0;4.3936,.7462,0;-6.1311,-1.5391,0;-5.1769,.8798,0;.606,-3.3856,0;3.1424,-2.8026,0;3.0816,-1.5052,0;3.0903,1.506,0;-4.732,-2.0923,0;-3.7769,.3287,0;2.6952,4.6949,0;.1616,5.28,0;3.0349,6.1606,0;.4991,6.7462,0;-.391,.3116,0;.0453,3.9585,0;-.2867,3.3342,0;.3376,3.0021,0;3.1528,7.4942,0;2.8605,8.4505,0;3.4848,8.1185,0;2.1412,2.0036,0;1.1669,2.2287,0;-3.0096,-1.8384,0;-1.2965,-1.5832,0;

Duplicates CHEMBL105775_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105775_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105775_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105775_s0.sdf

Formula	C₃₂H₂₉N₅O₅
MW	563.61
InChIKey	XSHMFCLLINAWBH-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.48
logP	5.1537
PSA	111.29
MR	166.308
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.51515
PM7_Total_Energy_ev	-6728.1199
PM7_Electronic_Energy_ev	-67993.8477
PM7_Dipole_Debye	4.73291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.302
PM7_LUMO_Energy_ev	-0.603
PM7_COSMO_Area_square_ang	541.81
PM7_COSMO_Volue_cubic_ang	655.85
PM7_Electron_Affinity_ev	0.603
PM7_Ionization_Energy_ev	8.302
PM7_Energy_Gap_ev	7.699
PM7_Global_Hardness_ev	3.8495
PM7_Global_Softness_ev	0.25977399662293804
PM7_Chemical_Potential_ev	-4.4525
PM7_Electronigativity_ev	4.4525
PM7_Back_Donation_Energy_ev	-0.962375
PM7_Electrophilicity_ev	2.574978081569035
OPENEYE_Name	2-[(3~{S})-2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-~{N}-(4-methoxyphenyl)-~{N}-methyl-acetamide
SMILES	c1ccc(cc1)N2c3ccccc3N(C(=O)C(C2=O)NC(=O)Nc4ccccc4)CC(=O)N(c5ccc(cc5)OC)C
Canonical_SMILES	COc1ccc(cc1)N(C(=O)CN1C(=O)[C@H](NC(=O)Nc2ccccc2)C(=O)N(c2c1cccc2)c1ccccc1)C
InChI	1/C32H29N5O5/c1-35(23-17-19-25(42-2)20-18-23)28(38)21-36-26-15-9-10-16-27(26)37(24-13-7-4-8-14-24)31(40)29(30(36)39)34-32(41)33-22-11-5-3-6-12-22/h3-20,29H,21H2,1-2H3,(H2,33,34,41)/f/h33-34H
InChI_3D	1S/C32H29N5O5/c1-35(23-17-19-25(42-2)20-18-23)28(38)21-36-26-15-9-10-16-27(26)37(24-13-7-4-8-14-24)31(40)29(30(36)39)34-32(41)33-22-11-5-3-6-12-22/h3-20,29H,21H2,1-2H3,(H2,33,34,41)/t29-/m0/s1
AuxInfo	1/1/N:30,31,2,1,7,8,3,4,6,5,13,14,9,10,12,11,15,16,17,18,32,22,23,19,24,21,20,27,29,26,25,28,35,36,37,34,33,40,39,38,41,42/E:(5,6)(7,8)(11,12)(13,14)(17,18)(19,20)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d5;d2;s2;s3;d4;s5;s6;s7;d8;;;d15;s16;d9s10;d11;d12s20;d13s14;s15d16;s17d18;;;;;s25s26;;;s27;s19s20s25;s21s26s32;s22s28;s28s29;s23s27s30;d25;d26;d27;d28;s24s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s29;s30;s30;s30;s31;s31;s31;s32;s32;s35;s36;/rC:2.2666,-4.801,0;-5.8836,-.2391,0;1.3097,-4.5105,0;3.0006,-4.1218,0;3.9567,-.5076,0;3.9596,.4979,0;-5.7392,-1.2286,0;-5.1025,.3853,0;1.0845,-3.5309,0;2.7754,-3.1421,0;3.0837,-1.0052,0;3.0895,1.006,0;-4.8041,-1.5975,0;-4.1674,.0164,0;2.3301,5.0364,0;.6396,5.4269,0;2.5563,6.0158,0;.8658,6.4063,0;1.8162,-2.8417,0;2.2192,-.5026,0;2.222,.5029,0;-4.0135,-.9768,0;1.3729,4.7469,0;1.8253,6.7057,0;.436,-.9143,0;.4384,.9159,0;1.8791,3.0905,0;-2.3004,-.7217,0;;.1915,3.4803,0;3.0067,7.9724,0;1.654,2.1161,0;1.4241,-1.1362,0;1.429,1.1418,0;-3.0833,-1.3438,0;-1.3701,-1.0887,0;1.1478,3.7726,0;-.1876,-1.696,0;-.1859,1.6971,0;2.8354,3.3828,0;-2.4477,.2674,0;2.0503,7.6801,0;2.3786,-5.2883,0;-6.3488,-.0556,0;.9442,-4.8517,0;3.4784,-4.2691,0;4.3887,-.7594,0;4.3936,.7462,0;-6.1311,-1.5391,0;-5.1769,.8798,0;.606,-3.3856,0;3.1424,-2.8026,0;3.0816,-1.5052,0;3.0903,1.506,0;-4.732,-2.0923,0;-3.7769,.3287,0;2.6952,4.6949,0;.1616,5.28,0;3.0349,6.1606,0;.4991,6.7462,0;-.391,.3116,0;.0453,3.9585,0;-.2867,3.3342,0;.3376,3.0021,0;3.1528,7.4942,0;2.8605,8.4505,0;3.4848,8.1185,0;2.1412,2.0036,0;1.1669,2.2287,0;-3.0096,-1.8384,0;-1.2965,-1.5832,0;
Duplicates	CHEMBL105775_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105775_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105775_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105775_s0.sdf