CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04724 (5054)

Formula C₃₃H₃₆N₄O₃

MW 536.67

InChIKey COVPLULNDBDXTN-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.26

logP 4.9876

PSA 82.61

MR 166.103

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.52294

PM7_Total_Energy_ev -6170.0388

PM7_Electronic_Energy_ev -68085.35607

PM7_Dipole_Debye 5.34852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.558

PM7_LUMO_Energy_ev -1.128

PM7_COSMO_Area_square_ang 496.08

PM7_COSMO_Volue_cubic_ang 672.87

PM7_Electron_Affinity_ev 1.128

PM7_Ionization_Energy_ev 8.558

PM7_Energy_Gap_ev 7.43

PM7_Global_Hardness_ev 3.715

PM7_Global_Softness_ev 0.2691790040376851

PM7_Chemical_Potential_ev -4.843

PM7_Electronigativity_ev 4.843

PM7_Back_Donation_Energy_ev -0.92875

PM7_Electrophilicity_ev 3.156749528936743

OPENEYE_Name (2~{S})-2-[(3~{S})-3-isobutyl-2,5-dioxo-4-(3-quinolylmethyl)-1,4-diazepan-1-yl]-~{N}-methyl-3-(2-naphthyl)propanamide

SMILES c1ccc2cc(ccc2c1)CC(C(=O)NC)N3C(=O)C(N(C(=O)CC3)Cc4cc5ccccc5nc4)CC(C)C

Canonical_SMILES CNC(=O)[C@@H](N1CCC(=O)N([C@H](C1=O)CC(C)C)Cc1cnc2c(c1)cccc2)Cc1ccc2c(c1)cccc2

InChI 1/C33H36N4O3/c1-22(2)16-30-33(40)36(29(32(39)34-3)19-23-12-13-25-8-4-5-9-26(25)17-23)15-14-31(38)37(30)21-24-18-27-10-6-7-11-28(27)35-20-24/h4-13,17-18,20,22,29-30H,14-16,19,21H2,1-3H3,(H,34,39)/f/h34H

InChI_3D 1S/C33H36N4O3/c1-22(2)16-30-33(40)36(29(32(39)34-3)19-23-12-13-25-8-4-5-9-26(25)17-23)15-14-31(38)37(30)21-24-18-27-10-6-7-11-28(27)35-20-24/h4-13,17-18,20,22,29-30H,14-16,19,21H2,1-3H3,(H,34,39)/t29-,30-/m0/s1

AuxInfo 1/1/N:26,27,28,1,2,3,4,5,6,7,10,9,8,23,24,31,11,12,29,13,30,33,17,18,14,15,16,19,32,25,20,22,21,37,34,35,36,38,40,39/E:(1,2)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;s4;;;;d5s8;d6s11s14;d7s12;s9d11;d12s13;d10s16;;;;s20;s23;s21;;;;s17;s18;s25;s22s29;s26s27s31;d13s19;s21s24s32;s20s25s30;s22s28;d20;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s37;/rC:14.1827,-2.3938,0;14.2538,-3.397,0;;0,1.0089,0;13.2818,-1.9586,0;13.424,-3.9649,0;.8707,-.4993,0;11.5501,-2.0803,0;10.7168,-2.6417,0;.8707,1.5185,0;11.695,-4.0864,0;2.6039,-.5053,0;3.4848,1.0014,0;12.4499,-2.5166,0;12.5224,-3.5197,0;1.7371,0,0;10.7892,-3.6448,0;3.4805,-.0073,0;1.7414,1.0089,0;7.3318,-1.2166,0;7.1574,-3.465,0;8.3041,-5.3255,0;8.2929,-1.5168,0;8.6597,-2.4505,0;6.4221,-2.778,0;4.5515,-4.0031,0;4.9124,-5.3705,0;9.2745,-6.7602,0;9.9608,-4.205,0;4.9911,-.8908,0;5.9189,-3.6422,0;9.1325,-4.7652,0;5.4157,-4.5064,0;2.6125,1.5125,0;8.1521,-3.3156,0;6.5017,-1.7743,0;8.3751,-6.3229,0;7.1879,-.2271,0;6.8608,-4.42,0;7.4048,-4.8882,0;14.5966,-2.1132,0;14.7041,-3.6144,0;-.4326,-.2506,0;-.4338,1.2576,0;13.2466,-1.4599,0;13.4594,-4.4636,0;.8712,-.9993,0;11.5148,-1.5815,0;10.2672,-2.4229,0;.8707,2.0185,0;11.7317,-4.585,0;2.6011,-1.0053,0;3.9191,1.2491,0;8.3314,-1.0183,0;8.7874,-1.4428,0;9.0734,-2.1697,0;9.0246,-2.7922,0;5.9449,-2.6287,0;4.8031,-3.5711,0;4.2999,-4.4352,0;4.1194,-3.7515,0;4.4804,-5.1189,0;5.3445,-5.6221,0;4.6608,-5.8026,0;9.0558,-7.2099,0;9.4931,-6.3105,0;9.7241,-6.9788,0;10.2409,-4.6192,0;9.6807,-3.7909,0;5.2435,-.4592,0;4.7387,-1.3224,0;5.4868,-3.3906,0;6.351,-3.8938,0;9.4126,-5.1794,0;5.8477,-4.758,0;7.9609,-6.603,0;

Duplicates DB04724

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04724.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04724.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04724.sdf

Formula	C₃₃H₃₆N₄O₃
MW	536.67
InChIKey	COVPLULNDBDXTN-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.26
logP	4.9876
PSA	82.61
MR	166.103
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.52294
PM7_Total_Energy_ev	-6170.0388
PM7_Electronic_Energy_ev	-68085.35607
PM7_Dipole_Debye	5.34852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.558
PM7_LUMO_Energy_ev	-1.128
PM7_COSMO_Area_square_ang	496.08
PM7_COSMO_Volue_cubic_ang	672.87
PM7_Electron_Affinity_ev	1.128
PM7_Ionization_Energy_ev	8.558
PM7_Energy_Gap_ev	7.43
PM7_Global_Hardness_ev	3.715
PM7_Global_Softness_ev	0.2691790040376851
PM7_Chemical_Potential_ev	-4.843
PM7_Electronigativity_ev	4.843
PM7_Back_Donation_Energy_ev	-0.92875
PM7_Electrophilicity_ev	3.156749528936743
OPENEYE_Name	(2~{S})-2-[(3~{S})-3-isobutyl-2,5-dioxo-4-(3-quinolylmethyl)-1,4-diazepan-1-yl]-~{N}-methyl-3-(2-naphthyl)propanamide
SMILES	c1ccc2cc(ccc2c1)CC(C(=O)NC)N3C(=O)C(N(C(=O)CC3)Cc4cc5ccccc5nc4)CC(C)C
Canonical_SMILES	CNC(=O)[C@@H](N1CCC(=O)N([C@H](C1=O)CC(C)C)Cc1cnc2c(c1)cccc2)Cc1ccc2c(c1)cccc2
InChI	1/C33H36N4O3/c1-22(2)16-30-33(40)36(29(32(39)34-3)19-23-12-13-25-8-4-5-9-26(25)17-23)15-14-31(38)37(30)21-24-18-27-10-6-7-11-28(27)35-20-24/h4-13,17-18,20,22,29-30H,14-16,19,21H2,1-3H3,(H,34,39)/f/h34H
InChI_3D	1S/C33H36N4O3/c1-22(2)16-30-33(40)36(29(32(39)34-3)19-23-12-13-25-8-4-5-9-26(25)17-23)15-14-31(38)37(30)21-24-18-27-10-6-7-11-28(27)35-20-24/h4-13,17-18,20,22,29-30H,14-16,19,21H2,1-3H3,(H,34,39)/t29-,30-/m0/s1
AuxInfo	1/1/N:26,27,28,1,2,3,4,5,6,7,10,9,8,23,24,31,11,12,29,13,30,33,17,18,14,15,16,19,32,25,20,22,21,37,34,35,36,38,40,39/E:(1,2)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;s4;;;;d5s8;d6s11s14;d7s12;s9d11;d12s13;d10s16;;;;s20;s23;s21;;;;s17;s18;s25;s22s29;s26s27s31;d13s19;s21s24s32;s20s25s30;s22s28;d20;d21;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s37;/rC:14.1827,-2.3938,0;14.2538,-3.397,0;;0,1.0089,0;13.2818,-1.9586,0;13.424,-3.9649,0;.8707,-.4993,0;11.5501,-2.0803,0;10.7168,-2.6417,0;.8707,1.5185,0;11.695,-4.0864,0;2.6039,-.5053,0;3.4848,1.0014,0;12.4499,-2.5166,0;12.5224,-3.5197,0;1.7371,0,0;10.7892,-3.6448,0;3.4805,-.0073,0;1.7414,1.0089,0;7.3318,-1.2166,0;7.1574,-3.465,0;8.3041,-5.3255,0;8.2929,-1.5168,0;8.6597,-2.4505,0;6.4221,-2.778,0;4.5515,-4.0031,0;4.9124,-5.3705,0;9.2745,-6.7602,0;9.9608,-4.205,0;4.9911,-.8908,0;5.9189,-3.6422,0;9.1325,-4.7652,0;5.4157,-4.5064,0;2.6125,1.5125,0;8.1521,-3.3156,0;6.5017,-1.7743,0;8.3751,-6.3229,0;7.1879,-.2271,0;6.8608,-4.42,0;7.4048,-4.8882,0;14.5966,-2.1132,0;14.7041,-3.6144,0;-.4326,-.2506,0;-.4338,1.2576,0;13.2466,-1.4599,0;13.4594,-4.4636,0;.8712,-.9993,0;11.5148,-1.5815,0;10.2672,-2.4229,0;.8707,2.0185,0;11.7317,-4.585,0;2.6011,-1.0053,0;3.9191,1.2491,0;8.3314,-1.0183,0;8.7874,-1.4428,0;9.0734,-2.1697,0;9.0246,-2.7922,0;5.9449,-2.6287,0;4.8031,-3.5711,0;4.2999,-4.4352,0;4.1194,-3.7515,0;4.4804,-5.1189,0;5.3445,-5.6221,0;4.6608,-5.8026,0;9.0558,-7.2099,0;9.4931,-6.3105,0;9.7241,-6.9788,0;10.2409,-4.6192,0;9.6807,-3.7909,0;5.2435,-.4592,0;4.7387,-1.3224,0;5.4868,-3.3906,0;6.351,-3.8938,0;9.4126,-5.1794,0;5.8477,-4.758,0;7.9609,-6.603,0;
Duplicates	DB04724
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04724.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04724.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04724.sdf