CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12694 (10480)

Formula C₃₇H₃₄N₆O₂

MW 594.71

InChIKey UBNMGTSDHSQBEL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 45

Number_Rings 7

Number_Bonds 85

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.6

logP 6.5907

PSA 87.12

MR 179.758

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.17044

PM7_Total_Energy_ev -6709.25452

PM7_Electronic_Energy_ev -75097.84962

PM7_Dipole_Debye 10.44799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.126

PM7_LUMO_Energy_ev -0.789

PM7_COSMO_Area_square_ang 565.06

PM7_COSMO_Volue_cubic_ang 728.43

PM7_Electron_Affinity_ev 0.789

PM7_Ionization_Energy_ev 8.126

PM7_Energy_Gap_ev 7.337

PM7_Global_Hardness_ev 3.6685

PM7_Global_Softness_ev 0.2725909772386534

PM7_Chemical_Potential_ev -4.4575

PM7_Electronigativity_ev 4.4575

PM7_Back_Donation_Energy_ev -0.917125

PM7_Electrophilicity_ev 2.708096803870792

OPENEYE_Name ~{N}-benzyl-2-[(4~{S})-4-(1~{H}-indol-3-ylmethyl)-5-oxo-1-phenyl-4~{H}-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]-~{N}-isopropyl-acetamide

SMILES c1ccc(cc1)c2nnc3n2-c4ccccc4N(C(=O)C3Cc5c[nH]c6c5cccc6)CC(=O)N(Cc7ccccc7)C(C)C

Canonical_SMILES CC(N(C(=O)CN1c2ccccc2n2c([C@@H](C1=O)Cc1c[nH]c3c1cccc3)nnc2c1ccccc1)Cc1ccccc1)C

InChI 1/C37H34N6O2/c1-25(2)41(23-26-13-5-3-6-14-26)34(44)24-42-32-19-11-12-20-33(32)43-35(27-15-7-4-8-16-27)39-40-36(43)30(37(42)45)21-28-22-38-31-18-10-9-17-29(28)31/h3-20,22,25,30,38H,21,23-24H2,1-2H3

InChI_3D 1S/C37H34N6O2/c1-25(2)41(23-26-13-5-3-6-14-26)34(44)24-42-32-19-11-12-20-33(32)43-35(27-15-7-4-8-16-27)39-40-36(43)30(37(42)45)21-28-22-38-31-18-10-9-17-29(28)31/h3-20,22,25,30,38H,21,23-24H2,1-2H3/t30-/m0/s1

AuxInfo 1/0/N:32,33,2,1,6,7,4,5,3,8,10,9,14,15,12,13,11,16,18,17,34,19,35,36,37,22,21,23,20,31,24,26,25,30,27,28,29,40,38,39,43,42,41,45,44/E:(1,2)(5,6)(7,8)(13,14)(15,16)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;;d9;s3;s4;d5;s6;d7;s8;s9;s10;;d11;d12s13;d14s15;d19s20;d16s20;d17;d18s25;s21;;;;s28s29;;;s23s31;s22;s30;s32s33;d27;d28s38;s19s24;s25s27s28;s26s29s36;s30s35s37;d29;d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s40;/rC:10.0333,.461,0;4.7927,-9.3166,0;;9.6986,-.4813,0;9.3889,1.2258,0;3.8013,-9.1852,0;5.4067,-8.5274,0;0,1.0058,0;8.0338,-2.5783,0;7.6824,-3.5145,0;.868,-.4978,0;8.7096,-.6608,0;8.3999,1.0464,0;3.4201,-8.2551,0;5.0256,-7.5972,0;.868,1.5138,0;7.3987,-1.8059,0;6.6959,-3.6783,0;3.2858,.5023,0;1.736,-.0012,0;8.0552,.1022,0;4.0304,-7.4564,0;2.6938,-.3125,0;1.736,1.0058,0;6.4122,-1.9696,0;6.0608,-2.9059,0;6.3333,-.2102,0;4.9084,-.9769,0;4.2752,-2.6639,0;3.8838,-4.8147,0;4.1856,-1.6679,0;2.4153,-4.4805,0;2.1468,-6.4624,0;3.2345,-1.9769,0;3.6512,-6.531,0;4.8747,-4.949,0;2.2811,-5.4714,0;5.6105,.4809,0;4.7299,.0071,0;2.6938,1.3169,0;5.8993,-1.1112,0;5.1097,-3.2148,0;3.272,-5.6057,0;3.4167,-3.1767,0;3.5046,-3.8894,0;10.5252,.5503,0;4.9822,-9.7793,0;-.4327,-.2506,0;10.0225,-.8623,0;9.5583,1.6962,0;3.496,-9.5812,0;5.9021,-8.5952,0;-.4337,1.2545,0;8.527,-2.4964,0;7.9999,-3.9008,0;.8677,-.9978,0;8.5423,-1.1319,0;8.0777,1.4288,0;2.9245,-8.1894,0;5.3326,-7.2026,0;.868,2.0138,0;7.5744,-1.3378,0;6.5201,-4.1464,0;3.7858,.5023,0;3.9291,-1.2387,0;1.9199,-4.4134,0;2.9108,-4.5476,0;2.4825,-3.985,0;2.6422,-6.5295,0;1.6513,-6.3952,0;2.0796,-6.9579,0;2.759,-2.1314,0;3.389,-2.4524,0;3.1885,-6.7206,0;4.1138,-6.3415,0;5.3702,-5.0161,0;4.8076,-5.4444,0;1.7856,-5.4043,0;2.8483,1.7924,0;

Duplicates DB12694

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12694.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12694.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12694.sdf

Formula	C₃₇H₃₄N₆O₂
MW	594.71
InChIKey	UBNMGTSDHSQBEL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	45
Number_Rings	7
Number_Bonds	85
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.6
logP	6.5907
PSA	87.12
MR	179.758
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.17044
PM7_Total_Energy_ev	-6709.25452
PM7_Electronic_Energy_ev	-75097.84962
PM7_Dipole_Debye	10.44799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.126
PM7_LUMO_Energy_ev	-0.789
PM7_COSMO_Area_square_ang	565.06
PM7_COSMO_Volue_cubic_ang	728.43
PM7_Electron_Affinity_ev	0.789
PM7_Ionization_Energy_ev	8.126
PM7_Energy_Gap_ev	7.337
PM7_Global_Hardness_ev	3.6685
PM7_Global_Softness_ev	0.2725909772386534
PM7_Chemical_Potential_ev	-4.4575
PM7_Electronigativity_ev	4.4575
PM7_Back_Donation_Energy_ev	-0.917125
PM7_Electrophilicity_ev	2.708096803870792
OPENEYE_Name	~{N}-benzyl-2-[(4~{S})-4-(1~{H}-indol-3-ylmethyl)-5-oxo-1-phenyl-4~{H}-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]-~{N}-isopropyl-acetamide
SMILES	c1ccc(cc1)c2nnc3n2-c4ccccc4N(C(=O)C3Cc5c[nH]c6c5cccc6)CC(=O)N(Cc7ccccc7)C(C)C
Canonical_SMILES	CC(N(C(=O)CN1c2ccccc2n2c([C@@H](C1=O)Cc1c[nH]c3c1cccc3)nnc2c1ccccc1)Cc1ccccc1)C
InChI	1/C37H34N6O2/c1-25(2)41(23-26-13-5-3-6-14-26)34(44)24-42-32-19-11-12-20-33(32)43-35(27-15-7-4-8-16-27)39-40-36(43)30(37(42)45)21-28-22-38-31-18-10-9-17-29(28)31/h3-20,22,25,30,38H,21,23-24H2,1-2H3
InChI_3D	1S/C37H34N6O2/c1-25(2)41(23-26-13-5-3-6-14-26)34(44)24-42-32-19-11-12-20-33(32)43-35(27-15-7-4-8-16-27)39-40-36(43)30(37(42)45)21-28-22-38-31-18-10-9-17-29(28)31/h3-20,22,25,30,38H,21,23-24H2,1-2H3/t30-/m0/s1
AuxInfo	1/0/N:32,33,2,1,6,7,4,5,3,8,10,9,14,15,12,13,11,16,18,17,34,19,35,36,37,22,21,23,20,31,24,26,25,30,27,28,29,40,38,39,43,42,41,45,44/E:(1,2)(5,6)(7,8)(13,14)(15,16)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;;d9;s3;s4;d5;s6;d7;s8;s9;s10;;d11;d12s13;d14s15;d19s20;d16s20;d17;d18s25;s21;;;;s28s29;;;s23s31;s22;s30;s32s33;d27;d28s38;s19s24;s25s27s28;s26s29s36;s30s35s37;d29;d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s40;/rC:10.0333,.461,0;4.7927,-9.3166,0;;9.6986,-.4813,0;9.3889,1.2258,0;3.8013,-9.1852,0;5.4067,-8.5274,0;0,1.0058,0;8.0338,-2.5783,0;7.6824,-3.5145,0;.868,-.4978,0;8.7096,-.6608,0;8.3999,1.0464,0;3.4201,-8.2551,0;5.0256,-7.5972,0;.868,1.5138,0;7.3987,-1.8059,0;6.6959,-3.6783,0;3.2858,.5023,0;1.736,-.0012,0;8.0552,.1022,0;4.0304,-7.4564,0;2.6938,-.3125,0;1.736,1.0058,0;6.4122,-1.9696,0;6.0608,-2.9059,0;6.3333,-.2102,0;4.9084,-.9769,0;4.2752,-2.6639,0;3.8838,-4.8147,0;4.1856,-1.6679,0;2.4153,-4.4805,0;2.1468,-6.4624,0;3.2345,-1.9769,0;3.6512,-6.531,0;4.8747,-4.949,0;2.2811,-5.4714,0;5.6105,.4809,0;4.7299,.0071,0;2.6938,1.3169,0;5.8993,-1.1112,0;5.1097,-3.2148,0;3.272,-5.6057,0;3.4167,-3.1767,0;3.5046,-3.8894,0;10.5252,.5503,0;4.9822,-9.7793,0;-.4327,-.2506,0;10.0225,-.8623,0;9.5583,1.6962,0;3.496,-9.5812,0;5.9021,-8.5952,0;-.4337,1.2545,0;8.527,-2.4964,0;7.9999,-3.9008,0;.8677,-.9978,0;8.5423,-1.1319,0;8.0777,1.4288,0;2.9245,-8.1894,0;5.3326,-7.2026,0;.868,2.0138,0;7.5744,-1.3378,0;6.5201,-4.1464,0;3.7858,.5023,0;3.9291,-1.2387,0;1.9199,-4.4134,0;2.9108,-4.5476,0;2.4825,-3.985,0;2.6422,-6.5295,0;1.6513,-6.3952,0;2.0796,-6.9579,0;2.759,-2.1314,0;3.389,-2.4524,0;3.1885,-6.7206,0;4.1138,-6.3415,0;5.3702,-5.0161,0;4.8076,-5.4444,0;1.7856,-5.4043,0;2.8483,1.7924,0;
Duplicates	DB12694
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12694.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12694.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12694.sdf