CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12355_t1 (10110)

Formula C₂₈H₃₀N₆O₃

MW 498.58

InChIKey RZAONRDCCCLLAZ-VJSLDGLSNA-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 3.58

logP 4.186

PSA 121.5

MR 145.581

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.07088

PM7_Total_Energy_ev -5845.60795

PM7_Electronic_Energy_ev -57704.06979

PM7_Dipole_Debye 5.22056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.993

PM7_LUMO_Energy_ev -1.388

PM7_COSMO_Area_square_ang 492.18

PM7_COSMO_Volue_cubic_ang 592.7

PM7_Electron_Affinity_ev 1.388

PM7_Ionization_Energy_ev 7.993

PM7_Energy_Gap_ev 6.605

PM7_Global_Hardness_ev 3.3025

PM7_Global_Softness_ev 0.3028009084027252

PM7_Chemical_Potential_ev -4.6905

PM7_Electronigativity_ev 4.6905

PM7_Back_Donation_Energy_ev -0.825625

PM7_Electrophilicity_ev 3.33092963663891

OPENEYE_Name (1~{E})-1-[1-[(2~{S})-2-hydroxy-3,3-dimethyl-butyl]-2-oxo-5-(2-pyridyl)-1,4-benzodiazepin-3-ylidene]-3-[3-(methylamino)phenyl]urea

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

Canonical_SMILES CNc1cccc(c1)NC(=O)/N=c1/nc(c2ccccn2)c2c(n(c1=O)C[C@H](C(C)(C)C)O)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/h5-16,23,29,35H,17H2,1-4H3,(H,31,37)/f/h31H

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/h5-16,23,29,35H,17H2,1-4H3,(H,31,37)/b33-25+/t23-/m1/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;s21w22;d19;s20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s32;s33;s36;/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;5.3846,.9095,0;3.7246,1.4039,0;-.1424,4.4246,0;1.6522,5.3076,0;.3134,5.7634,0;9.9766,1.1086,0;1.6379,3.0716,0;.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;5.0992,-.0489,0;-.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;.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;.762,5.9841,0;-.1352,5.5426,0;.0927,6.212,0;9.4976,1.252,0;10.4556,.9652,0;10.12,1.5876,0;2.0865,3.2923,0;1.1893,2.8508,0;6.5,1.6208,0;10.0329,-.2131,0;2.5092,4.1322,0;

Duplicates DB12355_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12355_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12355_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12355_t1.sdf

Formula	C₂₈H₃₀N₆O₃
MW	498.58
InChIKey	RZAONRDCCCLLAZ-VJSLDGLSNA-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	3.58
logP	4.186
PSA	121.5
MR	145.581
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.07088
PM7_Total_Energy_ev	-5845.60795
PM7_Electronic_Energy_ev	-57704.06979
PM7_Dipole_Debye	5.22056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.993
PM7_LUMO_Energy_ev	-1.388
PM7_COSMO_Area_square_ang	492.18
PM7_COSMO_Volue_cubic_ang	592.7
PM7_Electron_Affinity_ev	1.388
PM7_Ionization_Energy_ev	7.993
PM7_Energy_Gap_ev	6.605
PM7_Global_Hardness_ev	3.3025
PM7_Global_Softness_ev	0.3028009084027252
PM7_Chemical_Potential_ev	-4.6905
PM7_Electronigativity_ev	4.6905
PM7_Back_Donation_Energy_ev	-0.825625
PM7_Electrophilicity_ev	3.33092963663891
OPENEYE_Name	(1~{E})-1-[1-[(2~{S})-2-hydroxy-3,3-dimethyl-butyl]-2-oxo-5-(2-pyridyl)-1,4-benzodiazepin-3-ylidene]-3-[3-(methylamino)phenyl]urea
SMILES	c1ccc2c(c1)c(nc(=NC(=O)Nc3cccc(c3)NC)c(=O)n2CC(C(C)(C)C)O)c4ccccn4
Canonical_SMILES	CNc1cccc(c1)NC(=O)/N=c1/nc(c2ccccn2)c2c(n(c1=O)C[C@H](C(C)(C)C)O)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/h5-16,23,29,35H,17H2,1-4H3,(H,31,37)/f/h31H
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/h5-16,23,29,35H,17H2,1-4H3,(H,31,37)/b33-25+/t23-/m1/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;s21w22;d19;s20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s32;s33;s36;/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;5.3846,.9095,0;3.7246,1.4039,0;-.1424,4.4246,0;1.6522,5.3076,0;.3134,5.7634,0;9.9766,1.1086,0;1.6379,3.0716,0;.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;5.0992,-.0489,0;-.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;.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;.762,5.9841,0;-.1352,5.5426,0;.0927,6.212,0;9.4976,1.252,0;10.4556,.9652,0;10.12,1.5876,0;2.0865,3.2923,0;1.1893,2.8508,0;6.5,1.6208,0;10.0329,-.2131,0;2.5092,4.1322,0;
Duplicates	DB12355_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12355_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12355_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12355_t1.sdf