CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16305_p0 (12992)

Formula C₃₂H₄₃N₅O₄

MW 561.72

InChIKey LSXUTRRVVSPWDZ-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 4

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 1

XLogP3 0

XLogP 2.99

logP 3.6714

PSA 110.85

MR 165.827

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.26917

PM7_Total_Energy_ev -6624.18102

PM7_Electronic_Energy_ev -76917.568

PM7_Dipole_Debye 5.78831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.276

PM7_LUMO_Energy_ev 0.015

PM7_COSMO_Area_square_ang 508.24

PM7_COSMO_Volue_cubic_ang 724.15

PM7_Electron_Affinity_ev -0.015

PM7_Ionization_Energy_ev 9.276

PM7_Energy_Gap_ev 9.291

PM7_Global_Hardness_ev 4.6455

PM7_Global_Softness_ev 0.2152620815843289

PM7_Chemical_Potential_ev -4.6305

PM7_Electronigativity_ev 4.6305

PM7_Back_Donation_Energy_ev -1.161375

PM7_Electrophilicity_ev 2.3077742169841784

OPENEYE_Name (5~{S},8~{S},10~{a}~{R})-~{N}-benzhydryl-5-[[(2~{S})-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10~{a}-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide

SMILES c1ccc(cc1)C(c2ccccc2)NC(=O)C3CCC4N3C(=O)C(CN(CC4)C(=O)CC(C)C)NC(=O)C(C)NC

Canonical_SMILES CN[C@H](C(=O)N[C@H]1CN(CC[C@@H]2N(C1=O)[C@@H](CC2)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CC(C)C)C

InChI 1/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)/f/h34-35H

InChI_3D 1S/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)/t22-,25+,26-,27-/m0/s1

AuxInfo 1/1/N:26,27,25,28,1,2,3,4,5,6,7,8,9,10,18,17,19,20,29,21,32,31,11,12,24,22,23,15,30,16,14,13,37,36,35,34,33,40,41,39,38/E:(1,2)(5,6)(7,8,9,10)(11,12,13,14)(23,24)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s17;;s19;;s13s21;s14s17;s18s19;;;;;s15;s11s12;s16s25;s26s27s29;s13s23s24;s15s20s21;s14s30;s16s22;s28s31;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s31;s32;s35;s36;s37;/rC:9.9275,-2.9954,0;8.4966,2.1264,0;9.0683,-3.5071,0;9.9198,-1.9954,0;9.0083,1.2672,0;7.4966,2.1187,0;8.1925,-3.0138,0;9.044,-1.5021,0;8.515,.3914,0;7.0033,1.2429,0;8.1759,-2.0088,0;7.5099,.3748,0;1.7273,-.7173,0;4.9192,-1.1684,0;-.9171,1.3867,0;.4371,-3.1029,0;3.9736,.5058,0;3.3772,1.3085,0;1.7173,1.7071,0;.7172,1.7071,0;;.7071,-.7072,0;3.3944,-.3096,0;2.4294,.9895,0;-.2782,-4.323,0;-2.1616,3.2444,0;-1.2959,4.3627,0;2.3595,-4.5299,0;-1.0434,2.3787,0;6.6511,-1.15,0;.6895,-4.0706,0;-1.1696,3.3707,0;2.4401,-.0106,0;.0051,1,0;5.7798,-.6592,0;1.1488,-2.4005,0;1.6571,-3.8181,0;2.1034,-1.6439,0;4.9298,-2.1684,0;-1.7131,.7813,0;-.5271,-2.8377,0;10.3632,-3.2408,0;8.7419,2.5621,0;9.0744,-4.0071,0;10.3505,-1.7415,0;9.5082,1.2733,0;7.2426,2.5494,0;7.7629,-3.2697,0;9.0401,-1.0021,0;8.7708,-.0382,0;6.5033,1.239,0;4.3416,.8443,0;4.3487,.1752,0;3.169,1.7631,0;3.8075,1.5631,0;1.5885,2.1902,0;2.151,1.956,0;.2848,1.9581,0;.8472,2.1899,0;-.2508,-.4326,0;-.4825,.1311,0;.2733,-.9557,0;3.1959,-.7685,0;1.9681,.7966,0;-.4044,-3.8392,0;-.1519,-4.8068,0;-.762,-4.4492,0;-2.0985,2.7484,0;-2.2247,3.7404,0;-2.6576,3.1813,0;-1.7919,4.2995,0;-.7999,4.4258,0;-1.359,4.8587,0;2.7154,-4.1787,0;2.0036,-4.8811,0;2.7107,-4.8858,0;-1.5394,2.3155,0;-.5474,2.4418,0;6.4057,-1.5856,0;.8157,-4.5544,0;-.6736,3.4338,0;5.7745,-.1593,0;1.6309,-2.5331,0;1.7897,-3.336,0;

Duplicates DB16305_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16305_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16305_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16305_p0.sdf

Formula	C₃₂H₄₃N₅O₄
MW	561.72
InChIKey	LSXUTRRVVSPWDZ-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	4
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	1
XLogP3	0
XLogP	2.99
logP	3.6714
PSA	110.85
MR	165.827
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.26917
PM7_Total_Energy_ev	-6624.18102
PM7_Electronic_Energy_ev	-76917.568
PM7_Dipole_Debye	5.78831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.276
PM7_LUMO_Energy_ev	0.015
PM7_COSMO_Area_square_ang	508.24
PM7_COSMO_Volue_cubic_ang	724.15
PM7_Electron_Affinity_ev	-0.015
PM7_Ionization_Energy_ev	9.276
PM7_Energy_Gap_ev	9.291
PM7_Global_Hardness_ev	4.6455
PM7_Global_Softness_ev	0.2152620815843289
PM7_Chemical_Potential_ev	-4.6305
PM7_Electronigativity_ev	4.6305
PM7_Back_Donation_Energy_ev	-1.161375
PM7_Electrophilicity_ev	2.3077742169841784
OPENEYE_Name	(5~{S},8~{S},10~{a}~{R})-~{N}-benzhydryl-5-[[(2~{S})-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10~{a}-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
SMILES	c1ccc(cc1)C(c2ccccc2)NC(=O)C3CCC4N3C(=O)C(CN(CC4)C(=O)CC(C)C)NC(=O)C(C)NC
Canonical_SMILES	CN[C@H](C(=O)N[C@H]1CN(CC[C@@H]2N(C1=O)[C@@H](CC2)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CC(C)C)C
InChI	1/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)/f/h34-35H
InChI_3D	1S/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)/t22-,25+,26-,27-/m0/s1
AuxInfo	1/1/N:26,27,25,28,1,2,3,4,5,6,7,8,9,10,18,17,19,20,29,21,32,31,11,12,24,22,23,15,30,16,14,13,37,36,35,34,33,40,41,39,38/E:(1,2)(5,6)(7,8,9,10)(11,12,13,14)(23,24)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s17;;s19;;s13s21;s14s17;s18s19;;;;;s15;s11s12;s16s25;s26s27s29;s13s23s24;s15s20s21;s14s30;s16s22;s28s31;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s31;s32;s35;s36;s37;/rC:9.9275,-2.9954,0;8.4966,2.1264,0;9.0683,-3.5071,0;9.9198,-1.9954,0;9.0083,1.2672,0;7.4966,2.1187,0;8.1925,-3.0138,0;9.044,-1.5021,0;8.515,.3914,0;7.0033,1.2429,0;8.1759,-2.0088,0;7.5099,.3748,0;1.7273,-.7173,0;4.9192,-1.1684,0;-.9171,1.3867,0;.4371,-3.1029,0;3.9736,.5058,0;3.3772,1.3085,0;1.7173,1.7071,0;.7172,1.7071,0;;.7071,-.7072,0;3.3944,-.3096,0;2.4294,.9895,0;-.2782,-4.323,0;-2.1616,3.2444,0;-1.2959,4.3627,0;2.3595,-4.5299,0;-1.0434,2.3787,0;6.6511,-1.15,0;.6895,-4.0706,0;-1.1696,3.3707,0;2.4401,-.0106,0;.0051,1,0;5.7798,-.6592,0;1.1488,-2.4005,0;1.6571,-3.8181,0;2.1034,-1.6439,0;4.9298,-2.1684,0;-1.7131,.7813,0;-.5271,-2.8377,0;10.3632,-3.2408,0;8.7419,2.5621,0;9.0744,-4.0071,0;10.3505,-1.7415,0;9.5082,1.2733,0;7.2426,2.5494,0;7.7629,-3.2697,0;9.0401,-1.0021,0;8.7708,-.0382,0;6.5033,1.239,0;4.3416,.8443,0;4.3487,.1752,0;3.169,1.7631,0;3.8075,1.5631,0;1.5885,2.1902,0;2.151,1.956,0;.2848,1.9581,0;.8472,2.1899,0;-.2508,-.4326,0;-.4825,.1311,0;.2733,-.9557,0;3.1959,-.7685,0;1.9681,.7966,0;-.4044,-3.8392,0;-.1519,-4.8068,0;-.762,-4.4492,0;-2.0985,2.7484,0;-2.2247,3.7404,0;-2.6576,3.1813,0;-1.7919,4.2995,0;-.7999,4.4258,0;-1.359,4.8587,0;2.7154,-4.1787,0;2.0036,-4.8811,0;2.7107,-4.8858,0;-1.5394,2.3155,0;-.5474,2.4418,0;6.4057,-1.5856,0;.8157,-4.5544,0;-.6736,3.4338,0;5.7745,-.1593,0;1.6309,-2.5331,0;1.7897,-3.336,0;
Duplicates	DB16305_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16305_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16305_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16305_p0.sdf