CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12355_t0 (10109)

Formula C₂₈H₃₀N₆O₃

MW 498.58

InChIKey YDZYKNJZCVIKPP-PINXXQJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 4.1078

PSA 115.79

MR 151.041

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.97379

PM7_Total_Energy_ev -5846.49574

PM7_Electronic_Energy_ev -56512.09248

PM7_Dipole_Debye 6.15264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.959

PM7_LUMO_Energy_ev -0.992

PM7_COSMO_Area_square_ang 506.08

PM7_COSMO_Volue_cubic_ang 598.61

PM7_Electron_Affinity_ev 0.992

PM7_Ionization_Energy_ev 7.959

PM7_Energy_Gap_ev 6.967

PM7_Global_Hardness_ev 3.4835

PM7_Global_Softness_ev 0.2870676044208411

PM7_Chemical_Potential_ev -4.4755

PM7_Electronigativity_ev 4.4755

PM7_Back_Donation_Energy_ev -0.870875

PM7_Electrophilicity_ev 2.874996447538395

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

SMILES c1ccc2c(c1)C(=NC(C(=O)N2CC(=O)C(C)(C)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(C)(C)C)cccc2

InChI 1/C28H30N6O3/c1-28(2,3)23(35)17-34-22-14-6-5-12-20(22)24(21-13-7-8-15-30-21)32-25(26(34)36)33-27(37)31-19-11-9-10-18(16-19)29-4/h5-16,25,29H,17H2,1-4H3,(H2,31,33,37)/f/h31,33H

InChI_3D 1S/C28H30N6O3/c1-28(2,3)23(35)17-34-22-14-6-5-12-20(22)24(21-13-7-8-15-30-21)32-25(26(34)36)33-27(37)31-19-11-9-10-18(16-19)29-4/h5-16,25,29H,17H2,1-4H3,(H2,31,33,37)/t25-/m0/s1

AuxInfo 1/1/N:23,24,25,26,1,2,3,5,4,9,8,6,10,7,12,11,27,16,15,13,17,14,20,18,22,19,21,28,33,29,32,30,34,31,36,35,37/E:(1,2,3)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s2;d4;s4;s3;;s5;d6;d7s13;s8d11;d9s11;d10;s13s17;;;;s19;;;;;s20;s20s23s24s25;d12s17;d18s22;s14s19s27;s15s21;s16s26;s21s22;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s32;s33;s34;/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;5.791,2.6458,0;3.7246,1.4039,0;.9217,5.3561,0;2.5837,4.2435,0;2.309,5.6308,0;6.5108,7.8039,0;1.6379,3.0716,0;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;6.1666,1.719,0;-.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;.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;1.8935,5.9089,0;2.7245,5.3526,0;2.5872,6.0463,0;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;6.9011,3.3654,0;7.383,6.8093,0;4.6128,3.2474,0;

Duplicates DB12355_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12355_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12355_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12355_t0.sdf

Formula	C₂₈H₃₀N₆O₃
MW	498.58
InChIKey	YDZYKNJZCVIKPP-PINXXQJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	4.1078
PSA	115.79
MR	151.041
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.97379
PM7_Total_Energy_ev	-5846.49574
PM7_Electronic_Energy_ev	-56512.09248
PM7_Dipole_Debye	6.15264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.959
PM7_LUMO_Energy_ev	-0.992
PM7_COSMO_Area_square_ang	506.08
PM7_COSMO_Volue_cubic_ang	598.61
PM7_Electron_Affinity_ev	0.992
PM7_Ionization_Energy_ev	7.959
PM7_Energy_Gap_ev	6.967
PM7_Global_Hardness_ev	3.4835
PM7_Global_Softness_ev	0.2870676044208411
PM7_Chemical_Potential_ev	-4.4755
PM7_Electronigativity_ev	4.4755
PM7_Back_Donation_Energy_ev	-0.870875
PM7_Electrophilicity_ev	2.874996447538395
OPENEYE_Name	1-[(3~{R})-1-(3,3-dimethyl-2-oxo-butyl)-2-oxo-5-(2-pyridyl)-3~{H}-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea
SMILES	c1ccc2c(c1)C(=NC(C(=O)N2CC(=O)C(C)(C)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(C)(C)C)cccc2
InChI	1/C28H30N6O3/c1-28(2,3)23(35)17-34-22-14-6-5-12-20(22)24(21-13-7-8-15-30-21)32-25(26(34)36)33-27(37)31-19-11-9-10-18(16-19)29-4/h5-16,25,29H,17H2,1-4H3,(H2,31,33,37)/f/h31,33H
InChI_3D	1S/C28H30N6O3/c1-28(2,3)23(35)17-34-22-14-6-5-12-20(22)24(21-13-7-8-15-30-21)32-25(26(34)36)33-27(37)31-19-11-9-10-18(16-19)29-4/h5-16,25,29H,17H2,1-4H3,(H2,31,33,37)/t25-/m0/s1
AuxInfo	1/1/N:23,24,25,26,1,2,3,5,4,9,8,6,10,7,12,11,27,16,15,13,17,14,20,18,22,19,21,28,33,29,32,30,34,31,36,35,37/E:(1,2,3)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s2;d4;s4;s3;;s5;d6;d7s13;s8d11;d9s11;d10;s13s17;;;;s19;;;;;s20;s20s23s24s25;d12s17;d18s22;s14s19s27;s15s21;s16s26;s21s22;d19;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s32;s33;s34;/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;5.791,2.6458,0;3.7246,1.4039,0;.9217,5.3561,0;2.5837,4.2435,0;2.309,5.6308,0;6.5108,7.8039,0;1.6379,3.0716,0;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;6.1666,1.719,0;-.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;.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;1.8935,5.9089,0;2.7245,5.3526,0;2.5872,6.0463,0;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;6.9011,3.3654,0;7.383,6.8093,0;4.6128,3.2474,0;
Duplicates	DB12355_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12355_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12355_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12355_t0.sdf