CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17270_t0 (13419)

Formula C₃₀H₃₂N₆O₅

MW 556.62

InChIKey GPEYTRIZYSZRRK-BEFZCSJLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.4

logP 3.651

PSA 142.09

MR 161.94

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.89913

PM7_Total_Energy_ev -6709.89489

PM7_Electronic_Energy_ev -68584.07284

PM7_Dipole_Debye 4.6757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.983

PM7_LUMO_Energy_ev -0.948

PM7_COSMO_Area_square_ang 522.41

PM7_COSMO_Volue_cubic_ang 663.67

PM7_Electron_Affinity_ev 0.948

PM7_Ionization_Energy_ev 7.983

PM7_Energy_Gap_ev 7.035

PM7_Global_Hardness_ev 3.5175

PM7_Global_Softness_ev 0.28429282160625446

PM7_Chemical_Potential_ev -4.4655

PM7_Electronigativity_ev 4.4655

PM7_Back_Donation_Energy_ev -0.879375

PM7_Electrophilicity_ev 2.8344975479744137

OPENEYE_Name [2,2-dimethyl-4-[(3~{R})-3-[[3-(methylamino)phenyl]carbamoylamino]-2-oxo-5-(2-pyridyl)-3~{H}-1,4-benzodiazepin-1-yl]-3-oxo-butyl] acetate

SMILES c1ccc2c(c1)C(=NC(C(=O)N2CC(=O)C(C)(C)COC(=O)C)NC(=O)Nc3cccc(c3)NC)c4ccccn4

Canonical_SMILES CNc1cccc(c1)NC(=O)N[C@@H]1N=C(c2ccccn2)c2c(N(C1=O)CC(=O)C(COC(=O)C)(C)C)cccc2

InChI 1/C30H32N6O5/c1-19(37)41-18-30(2,3)25(38)17-36-24-14-6-5-12-22(24)26(23-13-7-8-15-32-23)34-27(28(36)39)35-29(40)33-21-11-9-10-20(16-21)31-4/h5-16,27,31H,17-18H2,1-4H3,(H2,33,35,40)/f/h33,35H

InChI_3D 1S/C30H32N6O5/c1-19(37)41-18-30(2,3)25(38)17-36-24-14-6-5-12-22(24)26(23-13-7-8-15-32-23)34-27(28(36)39)35-29(40)33-21-11-9-10-20(16-21)31-4/h5-16,27,31H,17-18H2,1-4H3,(H2,33,35,40)/t27-/m0/s1

AuxInfo 1/1/N:24,25,26,27,1,2,3,5,4,9,8,6,10,7,12,11,28,29,21,16,15,13,17,14,20,18,23,19,22,30,35,31,34,32,36,33,39,38,37,40,41/E:(2,3)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s2;d4;s4;s3;;s5;d6;d7s13;s8d11;d9s11;d10;s13s17;;;;;s19;s21;;;;s20;;s20s25s26s29;d12s17;d18s23;s14s19s28;s15s22;s16s27;s22s23;d19;d20;d21;d22;s21s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s34;s35;s36;/rC:;-.2322,.9784,0;3.5017,-2.5146,0;4.6605,5.4261,0;2.6442,-3.0292,0;.9648,-.2906,0;.5003,1.6662,0;5.0401,4.5009,0;5.2774,6.2197,0;3.4907,-1.5146,0;6.6473,5.1549,0;1.7668,-2.5388,0;1.6906,.4013,0;1.4584,1.3796,0;6.0304,4.3613,0;6.2739,6.0881,0;2.6132,-1.0242,0;2.6022,-.0243,0;3.0873,2.1814,0;1.1964,3.9688,0;2.4238,7.359,0;5.791,2.6458,0;3.7246,1.4039,0;2.9801,8.19,0;.9217,5.3561,0;2.5837,4.2435,0;6.5108,7.8039,0;1.6379,3.0716,0;2.309,5.6308,0;1.7527,4.7998,0;1.7468,-1.5338,0;3.5069,.4226,0;2.0794,2.1743,0;6.4059,3.4345,0;6.8877,6.8777,0;4.8006,2.784,0;3.5119,3.0868,0;.1986,4.0351,0;1.426,7.4253,0;6.1666,1.719,0;2.8653,6.4618,0;-.3639,-.3429,0;-.711,1.1223,0;3.9382,-2.7585,0;4.1651,5.4937,0;2.6519,-3.5291,0;1.081,-.7769,0;.3855,2.1528,0;4.7333,4.1061,0;5.0876,6.6823,0;3.9205,-1.2592,0;7.1424,5.0851,0;1.3381,-2.796,0;4.1769,1.1908,0;2.5646,8.4682,0;3.3956,7.9119,0;3.2583,8.6055,0;.6436,4.9406,0;1.1999,5.7716,0;.5062,5.6343,0;2.8618,4.659,0;2.3055,3.828,0;2.9992,3.9653,0;6.0476,7.6155,0;6.9739,7.9924,0;6.3223,8.2671,0;1.1893,2.8508,0;2.0865,3.2923,0;1.8935,5.9089,0;2.7245,5.3526,0;6.9011,3.3654,0;7.383,6.8093,0;4.6128,3.2474,0;

Duplicates DB17270_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17270_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17270_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17270_t0.sdf

Formula	C₃₀H₃₂N₆O₅
MW	556.62
InChIKey	GPEYTRIZYSZRRK-BEFZCSJLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.4
logP	3.651
PSA	142.09
MR	161.94
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.89913
PM7_Total_Energy_ev	-6709.89489
PM7_Electronic_Energy_ev	-68584.07284
PM7_Dipole_Debye	4.6757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.983
PM7_LUMO_Energy_ev	-0.948
PM7_COSMO_Area_square_ang	522.41
PM7_COSMO_Volue_cubic_ang	663.67
PM7_Electron_Affinity_ev	0.948
PM7_Ionization_Energy_ev	7.983
PM7_Energy_Gap_ev	7.035
PM7_Global_Hardness_ev	3.5175
PM7_Global_Softness_ev	0.28429282160625446
PM7_Chemical_Potential_ev	-4.4655
PM7_Electronigativity_ev	4.4655
PM7_Back_Donation_Energy_ev	-0.879375
PM7_Electrophilicity_ev	2.8344975479744137
OPENEYE_Name	[2,2-dimethyl-4-[(3~{R})-3-[[3-(methylamino)phenyl]carbamoylamino]-2-oxo-5-(2-pyridyl)-3~{H}-1,4-benzodiazepin-1-yl]-3-oxo-butyl] acetate
SMILES	c1ccc2c(c1)C(=NC(C(=O)N2CC(=O)C(C)(C)COC(=O)C)NC(=O)Nc3cccc(c3)NC)c4ccccn4
Canonical_SMILES	CNc1cccc(c1)NC(=O)N[C@@H]1N=C(c2ccccn2)c2c(N(C1=O)CC(=O)C(COC(=O)C)(C)C)cccc2
InChI	1/C30H32N6O5/c1-19(37)41-18-30(2,3)25(38)17-36-24-14-6-5-12-22(24)26(23-13-7-8-15-32-23)34-27(28(36)39)35-29(40)33-21-11-9-10-20(16-21)31-4/h5-16,27,31H,17-18H2,1-4H3,(H2,33,35,40)/f/h33,35H
InChI_3D	1S/C30H32N6O5/c1-19(37)41-18-30(2,3)25(38)17-36-24-14-6-5-12-22(24)26(23-13-7-8-15-32-23)34-27(28(36)39)35-29(40)33-21-11-9-10-20(16-21)31-4/h5-16,27,31H,17-18H2,1-4H3,(H2,33,35,40)/t27-/m0/s1
AuxInfo	1/1/N:24,25,26,27,1,2,3,5,4,9,8,6,10,7,12,11,28,29,21,16,15,13,17,14,20,18,23,19,22,30,35,31,34,32,36,33,39,38,37,40,41/E:(2,3)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s2;d4;s4;s3;;s5;d6;d7s13;s8d11;d9s11;d10;s13s17;;;;;s19;s21;;;;s20;;s20s25s26s29;d12s17;d18s23;s14s19s28;s15s22;s16s27;s22s23;d19;d20;d21;d22;s21s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s34;s35;s36;/rC:;-.2322,.9784,0;3.5017,-2.5146,0;4.6605,5.4261,0;2.6442,-3.0292,0;.9648,-.2906,0;.5003,1.6662,0;5.0401,4.5009,0;5.2774,6.2197,0;3.4907,-1.5146,0;6.6473,5.1549,0;1.7668,-2.5388,0;1.6906,.4013,0;1.4584,1.3796,0;6.0304,4.3613,0;6.2739,6.0881,0;2.6132,-1.0242,0;2.6022,-.0243,0;3.0873,2.1814,0;1.1964,3.9688,0;2.4238,7.359,0;5.791,2.6458,0;3.7246,1.4039,0;2.9801,8.19,0;.9217,5.3561,0;2.5837,4.2435,0;6.5108,7.8039,0;1.6379,3.0716,0;2.309,5.6308,0;1.7527,4.7998,0;1.7468,-1.5338,0;3.5069,.4226,0;2.0794,2.1743,0;6.4059,3.4345,0;6.8877,6.8777,0;4.8006,2.784,0;3.5119,3.0868,0;.1986,4.0351,0;1.426,7.4253,0;6.1666,1.719,0;2.8653,6.4618,0;-.3639,-.3429,0;-.711,1.1223,0;3.9382,-2.7585,0;4.1651,5.4937,0;2.6519,-3.5291,0;1.081,-.7769,0;.3855,2.1528,0;4.7333,4.1061,0;5.0876,6.6823,0;3.9205,-1.2592,0;7.1424,5.0851,0;1.3381,-2.796,0;4.1769,1.1908,0;2.5646,8.4682,0;3.3956,7.9119,0;3.2583,8.6055,0;.6436,4.9406,0;1.1999,5.7716,0;.5062,5.6343,0;2.8618,4.659,0;2.3055,3.828,0;2.9992,3.9653,0;6.0476,7.6155,0;6.9739,7.9924,0;6.3223,8.2671,0;1.1893,2.8508,0;2.0865,3.2923,0;1.8935,5.9089,0;2.7245,5.3526,0;6.9011,3.3654,0;7.383,6.8093,0;4.6128,3.2474,0;
Duplicates	DB17270_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17270_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17270_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17270_t0.sdf