CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108130_s0 (8694)

Formula C₃₄H₃₃N₅O₅

MW 591.67

InChIKey GAUFCDPHSYEFLM-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 11

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 4.41

logP 5.9323

PSA 111.29

MR 175.922

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.9686

PM7_Total_Energy_ev -7028.27662

PM7_Electronic_Energy_ev -74352.57946

PM7_Dipole_Debye 7.00778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.698

PM7_LUMO_Energy_ev -0.568

PM7_COSMO_Area_square_ang 564.5

PM7_COSMO_Volue_cubic_ang 706.23

PM7_Electron_Affinity_ev 0.568

PM7_Ionization_Energy_ev 8.698

PM7_Energy_Gap_ev 8.13

PM7_Global_Hardness_ev 4.065

PM7_Global_Softness_ev 0.24600246002460024

PM7_Chemical_Potential_ev -4.633

PM7_Electronigativity_ev 4.633

PM7_Back_Donation_Energy_ev -1.01625

PM7_Electrophilicity_ev 2.6401831488314884

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

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

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

InChI 1/C34H33N5O5/c1-23(2)38(26-18-20-27(44-3)21-19-26)30(40)22-37-28-16-10-11-17-29(28)39(25-14-8-5-9-15-25)33(42)31(32(37)41)36-34(43)35-24-12-6-4-7-13-24/h4-21,23,31H,22H2,1-3H3,(H2,35,36,43)/f/h35-36H

InChI_3D 1S/C34H33N5O5/c1-23(2)38(26-18-20-27(44-3)21-19-26)30(40)22-37-28-16-10-11-17-29(28)39(25-14-8-5-9-15-25)33(42)31(32(37)41)36-34(43)35-24-12-6-4-7-13-24/h4-21,23,31H,22H2,1-3H3,(H2,35,36,43)/t31-/m0/s1

AuxInfo 1/1/N:30,31,32,2,1,7,8,3,4,6,5,13,14,9,10,12,11,15,16,17,18,33,34,22,19,23,24,21,20,27,29,26,25,28,37,38,36,39,35,42,41,40,43,44/E:(1,2)(6,7)(8,9)(12,13)(14,15)(18,19)(20,21)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d5;d2;s2;s3;d4;s5;s6;s7;d8;;;d15;s16;d9s10;d11;d12s20;d13s14;s15d16;s17d18;;;;;s25s26;;;;s27;s30s31;s19s20s25;s21s26s33;s22s28;s28s29;s23s27s34;d25;d26;d27;d28;s24s32;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;s32;s33;s33;s34;s37;s38;/rC:2.2666,-4.801,0;-2.5294,-5.0632,0;1.3097,-4.5105,0;3.0006,-4.1218,0;3.9567,-.5076,0;3.9596,.4979,0;-3.4607,-4.6989,0;-1.7446,-4.4434,0;1.0845,-3.5309,0;2.7754,-3.1421,0;3.0837,-1.0052,0;3.0895,1.006,0;-3.6088,-3.7047,0;-1.8927,-3.4491,0;-.5792,3.0168,0;-1.0863,4.6761,0;-1.5405,2.723,0;-2.0476,4.3823,0;1.8162,-2.8417,0;2.2192,-.5026,0;2.222,.5029,0;-2.8255,-3.0747,0;-.357,3.9918,0;-2.2796,3.4042,0;.436,-.9143,0;.4384,.9159,0;2.0479,3.8213,0;-2.3004,-.7217,0;;2.516,5.2526,0;1.7667,6.452,0;-4.1782,1.9184,0;1.8228,2.8469,0;1.5416,5.4777,0;1.4241,-1.1362,0;1.429,1.1418,0;-3.0833,-1.3438,0;-1.3701,-1.0887,0;1.3166,4.5033,0;-.1876,-1.696,0;-.1859,1.6971,0;3.0042,4.1135,0;-2.4477,.2674,0;-3.9532,2.8928,0;2.3786,-5.2883,0;-2.4557,-5.5578,0;.9442,-4.8517,0;3.4784,-4.2691,0;4.3887,-.7594,0;4.3936,.7462,0;-3.8517,-5.0105,0;-1.2798,-4.6275,0;.606,-3.3856,0;3.1424,-2.8026,0;3.0816,-1.5052,0;3.0903,1.506,0;-4.0744,-3.5226,0;-1.5003,-3.1392,0;-.2131,2.6763,0;-.9731,5.1631,0;-1.6516,2.2355,0;-2.4123,4.7244,0;-.391,.3116,0;2.6285,5.7398,0;3.0032,5.1401,0;2.4035,4.7655,0;1.2795,6.5645,0;2.2539,6.3395,0;1.8792,6.9392,0;-4.6654,2.0309,0;-3.6911,1.8059,0;-4.2908,1.4312,0;2.31,2.7344,0;1.3357,2.9594,0;1.0545,5.5902,0;-3.5484,-1.1603,0;-1.2965,-1.5832,0;

Duplicates CHEMBL108130_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108130_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108130_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108130_s0.sdf

Formula	C₃₄H₃₃N₅O₅
MW	591.67
InChIKey	GAUFCDPHSYEFLM-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	11
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	4.41
logP	5.9323
PSA	111.29
MR	175.922
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.9686
PM7_Total_Energy_ev	-7028.27662
PM7_Electronic_Energy_ev	-74352.57946
PM7_Dipole_Debye	7.00778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.698
PM7_LUMO_Energy_ev	-0.568
PM7_COSMO_Area_square_ang	564.5
PM7_COSMO_Volue_cubic_ang	706.23
PM7_Electron_Affinity_ev	0.568
PM7_Ionization_Energy_ev	8.698
PM7_Energy_Gap_ev	8.13
PM7_Global_Hardness_ev	4.065
PM7_Global_Softness_ev	0.24600246002460024
PM7_Chemical_Potential_ev	-4.633
PM7_Electronigativity_ev	4.633
PM7_Back_Donation_Energy_ev	-1.01625
PM7_Electrophilicity_ev	2.6401831488314884
OPENEYE_Name	2-[(3~{S})-2,4-dioxo-5-phenyl-3-(phenylcarbamoylamino)-1,5-benzodiazepin-1-yl]-~{N}-isopropyl-~{N}-(4-methoxyphenyl)acetamide
SMILES	c1ccc(cc1)N2c3ccccc3N(C(=O)C(C2=O)NC(=O)Nc4ccccc4)CC(=O)N(c5ccc(cc5)OC)C(C)C
Canonical_SMILES	COc1ccc(cc1)N(C(=O)CN1C(=O)[C@H](NC(=O)Nc2ccccc2)C(=O)N(c2c1cccc2)c1ccccc1)C(C)C
InChI	1/C34H33N5O5/c1-23(2)38(26-18-20-27(44-3)21-19-26)30(40)22-37-28-16-10-11-17-29(28)39(25-14-8-5-9-15-25)33(42)31(32(37)41)36-34(43)35-24-12-6-4-7-13-24/h4-21,23,31H,22H2,1-3H3,(H2,35,36,43)/f/h35-36H
InChI_3D	1S/C34H33N5O5/c1-23(2)38(26-18-20-27(44-3)21-19-26)30(40)22-37-28-16-10-11-17-29(28)39(25-14-8-5-9-15-25)33(42)31(32(37)41)36-34(43)35-24-12-6-4-7-13-24/h4-21,23,31H,22H2,1-3H3,(H2,35,36,43)/t31-/m0/s1
AuxInfo	1/1/N:30,31,32,2,1,7,8,3,4,6,5,13,14,9,10,12,11,15,16,17,18,33,34,22,19,23,24,21,20,27,29,26,25,28,37,38,36,39,35,42,41,40,43,44/E:(1,2)(6,7)(8,9)(12,13)(14,15)(18,19)(20,21)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d5;d2;s2;s3;d4;s5;s6;s7;d8;;;d15;s16;d9s10;d11;d12s20;d13s14;s15d16;s17d18;;;;;s25s26;;;;s27;s30s31;s19s20s25;s21s26s33;s22s28;s28s29;s23s27s34;d25;d26;d27;d28;s24s32;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;s32;s33;s33;s34;s37;s38;/rC:2.2666,-4.801,0;-2.5294,-5.0632,0;1.3097,-4.5105,0;3.0006,-4.1218,0;3.9567,-.5076,0;3.9596,.4979,0;-3.4607,-4.6989,0;-1.7446,-4.4434,0;1.0845,-3.5309,0;2.7754,-3.1421,0;3.0837,-1.0052,0;3.0895,1.006,0;-3.6088,-3.7047,0;-1.8927,-3.4491,0;-.5792,3.0168,0;-1.0863,4.6761,0;-1.5405,2.723,0;-2.0476,4.3823,0;1.8162,-2.8417,0;2.2192,-.5026,0;2.222,.5029,0;-2.8255,-3.0747,0;-.357,3.9918,0;-2.2796,3.4042,0;.436,-.9143,0;.4384,.9159,0;2.0479,3.8213,0;-2.3004,-.7217,0;;2.516,5.2526,0;1.7667,6.452,0;-4.1782,1.9184,0;1.8228,2.8469,0;1.5416,5.4777,0;1.4241,-1.1362,0;1.429,1.1418,0;-3.0833,-1.3438,0;-1.3701,-1.0887,0;1.3166,4.5033,0;-.1876,-1.696,0;-.1859,1.6971,0;3.0042,4.1135,0;-2.4477,.2674,0;-3.9532,2.8928,0;2.3786,-5.2883,0;-2.4557,-5.5578,0;.9442,-4.8517,0;3.4784,-4.2691,0;4.3887,-.7594,0;4.3936,.7462,0;-3.8517,-5.0105,0;-1.2798,-4.6275,0;.606,-3.3856,0;3.1424,-2.8026,0;3.0816,-1.5052,0;3.0903,1.506,0;-4.0744,-3.5226,0;-1.5003,-3.1392,0;-.2131,2.6763,0;-.9731,5.1631,0;-1.6516,2.2355,0;-2.4123,4.7244,0;-.391,.3116,0;2.6285,5.7398,0;3.0032,5.1401,0;2.4035,4.7655,0;1.2795,6.5645,0;2.2539,6.3395,0;1.8792,6.9392,0;-4.6654,2.0309,0;-3.6911,1.8059,0;-4.2908,1.4312,0;2.31,2.7344,0;1.3357,2.9594,0;1.0545,5.5902,0;-3.5484,-1.1603,0;-1.2965,-1.5832,0;
Duplicates	CHEMBL108130_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108130_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108130_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108130_s0.sdf