CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15356 (12413)

Formula C₃₃H₃₆N₂O₆

MW 556.66

InChIKey LOFDNSDPZTVIIO-QWNBBRONNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.05

logP 5.4284

PSA 124.01

MR 160.098

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -227.54936

PM7_Total_Energy_ev -6685.0325

PM7_Electronic_Energy_ev -73989.48359

PM7_Dipole_Debye 2.65488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.709

PM7_LUMO_Energy_ev -0.828

PM7_COSMO_Area_square_ang 478.04

PM7_COSMO_Volue_cubic_ang 694.48

PM7_Electron_Affinity_ev 0.828

PM7_Ionization_Energy_ev 8.709

PM7_Energy_Gap_ev 7.881

PM7_Global_Hardness_ev 3.9405

PM7_Global_Softness_ev 0.2537749016622256

PM7_Chemical_Potential_ev -4.7685

PM7_Electronigativity_ev 4.7685

PM7_Back_Donation_Energy_ev -0.985125

PM7_Electrophilicity_ev 2.8852420060905977

OPENEYE_Name (2~{R})-2-[[1-[[(3~{S})-1-(carboxymethyl)-2-oxo-4,5-dihydro-3~{H}-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-(1-naphthyl)butanoic acid

SMILES c1ccc2c(c1)cccc2CCC(C(=O)O)CC3(CCCC3)C(=O)NC4C(=O)N(c5ccccc5CC4)CC(=O)O

Canonical_SMILES OC(=O)CN1C(=O)[C@H](CCc2c1cccc2)NC(=O)C1(CCCC1)C[C@H](C(=O)O)CCc1cccc2c1cccc2

InChI 1/C33H36N2O6/c36-29(37)21-35-28-13-4-2-9-24(28)16-17-27(30(35)38)34-32(41)33(18-5-6-19-33)20-25(31(39)40)15-14-23-11-7-10-22-8-1-3-12-26(22)23/h1-4,7-13,25,27H,5-6,14-21H2,(H,34,41)(H,36,37)(H,39,40)/f/h34,36,39H

InChI_3D 1S/C33H36N2O6/c36-29(37)21-35-28-13-4-2-9-24(28)16-17-27(30(35)38)34-32(41)33(18-5-6-19-33)20-25(31(39)40)15-14-23-11-7-10-22-8-1-3-12-26(22)23/h1-4,7-13,25,27H,5-6,14-21H2,(H,34,41)(H,36,37)(H,39,40)/t25-,27+/m1/s1

AuxInfo 1/1/N:1,3,2,4,23,24,5,6,9,8,10,7,11,29,32,21,22,25,26,31,30,12,15,14,33,13,27,16,19,17,20,18,28,35,34,38,40,36,39,41,37/E:(5,6)(18,19)(36,37)(39,40)/F:1,3,2,4,23,24,5,6,9,8,10,7,11,29,32,21,22,25,26,31,30,12,15,14,33,13,27,16,19,17,20,18,28,35,34,40,38,36,41,39,37/E:(5,6)(18,19)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s5;s4;d6s8;d7s12;d9;d10s13;d11s14;;;;;s14;s21;;s23;s23;s24;s17s22;s18s25s26;s15;s19;s28;s29;s20s31s32;s16s17s30;s18s27;d17;d18;d19;d20;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s29;s30;s30;s31;s31;s32;s32;s33;s35;s40;s41;/rC:-9.7583,-2.9103,0;-9.2166,-2.0629,0;3.9596,.4979,0;3.9567,-.5076,0;-6.8294,-4.7801,0;-9.2952,-3.7972,0;-8.2118,-2.1026,0;-7.8332,-4.7331,0;3.0895,1.006,0;-6.2888,-3.932,0;3.0837,-1.0052,0;-8.2947,-3.8459,0;-7.7541,-2.9979,0;2.222,.5029,0;-6.752,-3.0371,0;2.2192,-.5026,0;.436,-.9143,0;-2.2993,.7251,0;1.8722,-3.0854,0;-5.9869,.0312,0;1.429,1.1418,0;.4384,.9159,0;-3.4269,3.4153,0;-4.4152,3.2526,0;-2.9648,2.5269,0;-4.5644,2.2593,0;;-3.6678,1.8158,0;-6.2157,-2.1931,0;1.6481,-2.1108,0;-4.6065,.3388,0;-5.6793,-1.3492,0;-5.1429,-.5052,0;1.4241,-1.1362,0;-1.3685,1.0907,0;-.1876,-1.696,0;-2.448,-.2638,0;1.1402,-3.7667,0;-5.9443,1.0303,0;2.8282,-3.3786,0;-6.8734,-.4315,0;-10.2578,-2.8884,0;-9.448,-1.6197,0;4.3936,.7462,0;4.3887,-.7594,0;-6.5993,-5.224,0;-9.5646,-4.2183,0;-7.9425,-1.6813,0;-8.1026,-5.1543,0;3.0903,1.506,0;-5.7893,-3.9545,0;3.0816,-1.5052,0;1.2129,1.5927,0;1.821,1.4522,0;-.0492,1.0264,0;.4381,1.4159,0;-3.5596,3.8974,0;-2.9615,3.5981,0;-4.9147,3.2751,0;-4.4448,3.7517,0;-2.5475,2.8024,0;-2.6476,2.1405,0;-4.7386,1.7906,0;-5.0485,2.3842,0;-.3915,-.3111,0;-6.6376,-1.9249,0;-5.7937,-2.4613,0;1.1609,-2.2228,0;2.1354,-1.9988,0;-4.1845,.0706,0;-5.0285,.607,0;-6.1013,-1.081,0;-5.2573,-1.6173,0;-4.7209,-.7734,0;-1.2942,1.5851,0;2.9402,-3.8659,0;-7.2954,-.1633,0;

Duplicates DB15356

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15356.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15356.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15356.sdf

Formula	C₃₃H₃₆N₂O₆
MW	556.66
InChIKey	LOFDNSDPZTVIIO-QWNBBRONNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.05
logP	5.4284
PSA	124.01
MR	160.098
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-227.54936
PM7_Total_Energy_ev	-6685.0325
PM7_Electronic_Energy_ev	-73989.48359
PM7_Dipole_Debye	2.65488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.709
PM7_LUMO_Energy_ev	-0.828
PM7_COSMO_Area_square_ang	478.04
PM7_COSMO_Volue_cubic_ang	694.48
PM7_Electron_Affinity_ev	0.828
PM7_Ionization_Energy_ev	8.709
PM7_Energy_Gap_ev	7.881
PM7_Global_Hardness_ev	3.9405
PM7_Global_Softness_ev	0.2537749016622256
PM7_Chemical_Potential_ev	-4.7685
PM7_Electronigativity_ev	4.7685
PM7_Back_Donation_Energy_ev	-0.985125
PM7_Electrophilicity_ev	2.8852420060905977
OPENEYE_Name	(2~{R})-2-[[1-[[(3~{S})-1-(carboxymethyl)-2-oxo-4,5-dihydro-3~{H}-1-benzazepin-3-yl]carbamoyl]cyclopentyl]methyl]-4-(1-naphthyl)butanoic acid
SMILES	c1ccc2c(c1)cccc2CCC(C(=O)O)CC3(CCCC3)C(=O)NC4C(=O)N(c5ccccc5CC4)CC(=O)O
Canonical_SMILES	OC(=O)CN1C(=O)[C@H](CCc2c1cccc2)NC(=O)C1(CCCC1)C[C@H](C(=O)O)CCc1cccc2c1cccc2
InChI	1/C33H36N2O6/c36-29(37)21-35-28-13-4-2-9-24(28)16-17-27(30(35)38)34-32(41)33(18-5-6-19-33)20-25(31(39)40)15-14-23-11-7-10-22-8-1-3-12-26(22)23/h1-4,7-13,25,27H,5-6,14-21H2,(H,34,41)(H,36,37)(H,39,40)/f/h34,36,39H
InChI_3D	1S/C33H36N2O6/c36-29(37)21-35-28-13-4-2-9-24(28)16-17-27(30(35)38)34-32(41)33(18-5-6-19-33)20-25(31(39)40)15-14-23-11-7-10-22-8-1-3-12-26(22)23/h1-4,7-13,25,27H,5-6,14-21H2,(H,34,41)(H,36,37)(H,39,40)/t25-,27+/m1/s1
AuxInfo	1/1/N:1,3,2,4,23,24,5,6,9,8,10,7,11,29,32,21,22,25,26,31,30,12,15,14,33,13,27,16,19,17,20,18,28,35,34,38,40,36,39,41,37/E:(5,6)(18,19)(36,37)(39,40)/F:1,3,2,4,23,24,5,6,9,8,10,7,11,29,32,21,22,25,26,31,30,12,15,14,33,13,27,16,19,17,20,18,28,35,34,40,38,36,41,39,37/E:(5,6)(18,19)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s5;s4;d6s8;d7s12;d9;d10s13;d11s14;;;;;s14;s21;;s23;s23;s24;s17s22;s18s25s26;s15;s19;s28;s29;s20s31s32;s16s17s30;s18s27;d17;d18;d19;d20;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s29;s30;s30;s31;s31;s32;s32;s33;s35;s40;s41;/rC:-9.7583,-2.9103,0;-9.2166,-2.0629,0;3.9596,.4979,0;3.9567,-.5076,0;-6.8294,-4.7801,0;-9.2952,-3.7972,0;-8.2118,-2.1026,0;-7.8332,-4.7331,0;3.0895,1.006,0;-6.2888,-3.932,0;3.0837,-1.0052,0;-8.2947,-3.8459,0;-7.7541,-2.9979,0;2.222,.5029,0;-6.752,-3.0371,0;2.2192,-.5026,0;.436,-.9143,0;-2.2993,.7251,0;1.8722,-3.0854,0;-5.9869,.0312,0;1.429,1.1418,0;.4384,.9159,0;-3.4269,3.4153,0;-4.4152,3.2526,0;-2.9648,2.5269,0;-4.5644,2.2593,0;;-3.6678,1.8158,0;-6.2157,-2.1931,0;1.6481,-2.1108,0;-4.6065,.3388,0;-5.6793,-1.3492,0;-5.1429,-.5052,0;1.4241,-1.1362,0;-1.3685,1.0907,0;-.1876,-1.696,0;-2.448,-.2638,0;1.1402,-3.7667,0;-5.9443,1.0303,0;2.8282,-3.3786,0;-6.8734,-.4315,0;-10.2578,-2.8884,0;-9.448,-1.6197,0;4.3936,.7462,0;4.3887,-.7594,0;-6.5993,-5.224,0;-9.5646,-4.2183,0;-7.9425,-1.6813,0;-8.1026,-5.1543,0;3.0903,1.506,0;-5.7893,-3.9545,0;3.0816,-1.5052,0;1.2129,1.5927,0;1.821,1.4522,0;-.0492,1.0264,0;.4381,1.4159,0;-3.5596,3.8974,0;-2.9615,3.5981,0;-4.9147,3.2751,0;-4.4448,3.7517,0;-2.5475,2.8024,0;-2.6476,2.1405,0;-4.7386,1.7906,0;-5.0485,2.3842,0;-.3915,-.3111,0;-6.6376,-1.9249,0;-5.7937,-2.4613,0;1.1609,-2.2228,0;2.1354,-1.9988,0;-4.1845,.0706,0;-5.0285,.607,0;-6.1013,-1.081,0;-5.2573,-1.6173,0;-4.7209,-.7734,0;-1.2942,1.5851,0;2.9402,-3.8659,0;-7.2954,-.1633,0;
Duplicates	DB15356
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15356.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15356.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15356.sdf