CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17270_t1 (13420)

Formula C₃₀H₃₂N₆O₅

MW 556.62

InChIKey WRCURVLIJBRYRY-NSJMMFDCNA-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 2.89

logP 3.7292

PSA 147.8

MR 156.48

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.80452

PM7_Total_Energy_ev -6709.05673

PM7_Electronic_Energy_ev -68668.21165

PM7_Dipole_Debye 6.19426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.915

PM7_LUMO_Energy_ev -1.326

PM7_COSMO_Area_square_ang 531.78

PM7_COSMO_Volue_cubic_ang 667.85

PM7_Electron_Affinity_ev 1.326

PM7_Ionization_Energy_ev 7.915

PM7_Energy_Gap_ev 6.589

PM7_Global_Hardness_ev 3.2945

PM7_Global_Softness_ev 0.30353619669145543

PM7_Chemical_Potential_ev -4.6205

PM7_Electronigativity_ev 4.6205

PM7_Back_Donation_Energy_ev -0.823625

PM7_Electrophilicity_ev 3.2401002048869327

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

SMILES c1ccc2c(c1)c(nc(=NC(=O)Nc3cccc(c3)NC)c(=O)n2CC(C(C)(C)COC(=O)C)O)c4ccccn4

Canonical_SMILES CNc1cccc(c1)NC(=O)/N=c1/nc(c2ccccn2)c2c(n(c1=O)C[C@@H](C(COC(=O)C)(C)C)O)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/h5-16,25,31,38H,17-18H2,1-4H3,(H,33,40)/f/h33H

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/h5-16,25,31,38H,17-18H2,1-4H3,(H,33,40)/b35-27+/t25-/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;s22w23;d19;s20;d21;d22;s21s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s34;s35;s38;/rC:;-.2322,.9784,0;3.5017,-2.5146,0;7.4447,-1.273,0;2.6442,-3.0292,0;.9648,-.2906,0;.5003,1.6662,0;6.7606,-.5437,0;8.4228,-1.0412,0;3.4907,-1.5146,0;8.0227,.647,0;1.7668,-2.5388,0;1.6906,.4013,0;1.4584,1.3796,0;7.0446,.4152,0;8.7168,-.08,0;2.6132,-1.0242,0;2.6022,-.0243,0;3.0873,2.1814,0;1.1964,3.9688,0;.4282,7.4916,0;5.3846,.9095,0;3.7246,1.4039,0;1.426,7.4253,0;-.1424,4.4246,0;1.6522,5.3076,0;9.9766,1.1086,0;1.6379,3.0716,0;.3134,5.7634,0;.7549,4.8661,0;1.7468,-1.5338,0;3.5069,.4226,0;2.0794,2.1743,0;6.3573,1.1416,0;9.6898,.1506,0;4.6973,1.6359,0;3.5119,3.0868,0;2.0937,4.4103,0;-.0133,8.3889,0;5.0992,-.0489,0;-.1281,6.6606,0;-.3639,-.3429,0;-.711,1.1223,0;3.9382,-2.7585,0;7.3006,-1.7518,0;2.6519,-3.5291,0;1.081,-.7769,0;.3855,2.1528,0;6.274,-.659,0;8.7649,-1.4059,0;3.9205,-1.2592,0;8.1647,1.1264,0;1.3381,-2.796,0;.7478,3.7481,0;1.4592,7.9242,0;1.3929,6.9264,0;1.9249,7.3922,0;.0784,3.976,0;-.3631,4.8732,0;-.591,4.2038,0;1.4314,5.7562,0;1.8729,4.859,0;2.1008,5.5283,0;9.4976,1.252,0;10.4556,.9652,0;10.12,1.5876,0;2.0865,3.2923,0;1.1893,2.8508,0;.762,5.9841,0;-.1352,5.5426,0;6.5,1.6208,0;10.0329,-.2131,0;2.5092,4.1322,0;

Duplicates DB17270_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17270_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17270_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17270_t1.sdf

Formula	C₃₀H₃₂N₆O₅
MW	556.62
InChIKey	WRCURVLIJBRYRY-NSJMMFDCNA-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	2.89
logP	3.7292
PSA	147.8
MR	156.48
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.80452
PM7_Total_Energy_ev	-6709.05673
PM7_Electronic_Energy_ev	-68668.21165
PM7_Dipole_Debye	6.19426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.915
PM7_LUMO_Energy_ev	-1.326
PM7_COSMO_Area_square_ang	531.78
PM7_COSMO_Volue_cubic_ang	667.85
PM7_Electron_Affinity_ev	1.326
PM7_Ionization_Energy_ev	7.915
PM7_Energy_Gap_ev	6.589
PM7_Global_Hardness_ev	3.2945
PM7_Global_Softness_ev	0.30353619669145543
PM7_Chemical_Potential_ev	-4.6205
PM7_Electronigativity_ev	4.6205
PM7_Back_Donation_Energy_ev	-0.823625
PM7_Electrophilicity_ev	3.2401002048869327
OPENEYE_Name	[(3~{R})-3-hydroxy-2,2-dimethyl-4-[(3~{E})-3-[[3-(methylamino)phenyl]carbamoylimino]-2-oxo-5-(2-pyridyl)-1,4-benzodiazepin-1-yl]butyl] acetate
SMILES	c1ccc2c(c1)c(nc(=NC(=O)Nc3cccc(c3)NC)c(=O)n2CC(C(C)(C)COC(=O)C)O)c4ccccn4
Canonical_SMILES	CNc1cccc(c1)NC(=O)/N=c1/nc(c2ccccn2)c2c(n(c1=O)C[C@@H](C(COC(=O)C)(C)C)O)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/h5-16,25,31,38H,17-18H2,1-4H3,(H,33,40)/f/h33H
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/h5-16,25,31,38H,17-18H2,1-4H3,(H,33,40)/b35-27+/t25-/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;s22w23;d19;s20;d21;d22;s21s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s34;s35;s38;/rC:;-.2322,.9784,0;3.5017,-2.5146,0;7.4447,-1.273,0;2.6442,-3.0292,0;.9648,-.2906,0;.5003,1.6662,0;6.7606,-.5437,0;8.4228,-1.0412,0;3.4907,-1.5146,0;8.0227,.647,0;1.7668,-2.5388,0;1.6906,.4013,0;1.4584,1.3796,0;7.0446,.4152,0;8.7168,-.08,0;2.6132,-1.0242,0;2.6022,-.0243,0;3.0873,2.1814,0;1.1964,3.9688,0;.4282,7.4916,0;5.3846,.9095,0;3.7246,1.4039,0;1.426,7.4253,0;-.1424,4.4246,0;1.6522,5.3076,0;9.9766,1.1086,0;1.6379,3.0716,0;.3134,5.7634,0;.7549,4.8661,0;1.7468,-1.5338,0;3.5069,.4226,0;2.0794,2.1743,0;6.3573,1.1416,0;9.6898,.1506,0;4.6973,1.6359,0;3.5119,3.0868,0;2.0937,4.4103,0;-.0133,8.3889,0;5.0992,-.0489,0;-.1281,6.6606,0;-.3639,-.3429,0;-.711,1.1223,0;3.9382,-2.7585,0;7.3006,-1.7518,0;2.6519,-3.5291,0;1.081,-.7769,0;.3855,2.1528,0;6.274,-.659,0;8.7649,-1.4059,0;3.9205,-1.2592,0;8.1647,1.1264,0;1.3381,-2.796,0;.7478,3.7481,0;1.4592,7.9242,0;1.3929,6.9264,0;1.9249,7.3922,0;.0784,3.976,0;-.3631,4.8732,0;-.591,4.2038,0;1.4314,5.7562,0;1.8729,4.859,0;2.1008,5.5283,0;9.4976,1.252,0;10.4556,.9652,0;10.12,1.5876,0;2.0865,3.2923,0;1.1893,2.8508,0;.762,5.9841,0;-.1352,5.5426,0;6.5,1.6208,0;10.0329,-.2131,0;2.5092,4.1322,0;
Duplicates	DB17270_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17270_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17270_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17270_t1.sdf