CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2966 (942)

Formula C₃₅H₄₄N₆O₅

MW 628.77

InChIKey ZBJNAHVLKNFOPP-NISKOUDDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 94

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 3.85

logP 5.5995

PSA 159.42

MR 181.997

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.16475

PM7_Total_Energy_ev -7488.01057

PM7_Electronic_Energy_ev -87719.15994

PM7_Dipole_Debye 5.46369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.582

PM7_LUMO_Energy_ev -0.294

PM7_COSMO_Area_square_ang 569.7

PM7_COSMO_Volue_cubic_ang 802.6

PM7_Electron_Affinity_ev 0.294

PM7_Ionization_Energy_ev 8.582

PM7_Energy_Gap_ev 8.288

PM7_Global_Hardness_ev 4.144

PM7_Global_Softness_ev 0.2413127413127413

PM7_Chemical_Potential_ev -4.438

PM7_Electronigativity_ev 4.438

PM7_Back_Donation_Energy_ev -1.036

PM7_Electrophilicity_ev 2.376429054054054

OPENEYE_Name (2~{R})-2-[[(2~{R})-2-[[(2~{S})-2-(azepane-1-carbonylamino)-4-methyl-pentanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(C(=O)O)Cc3c[nH]c4c3cccc4)NC(=O)C(CC(C)C)NC(=O)N5CCCCCC5

Canonical_SMILES CC(C[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)Cc1c[nH]c2c1cccc2)Cc1c[nH]c2c1cccc2)NC(=O)N1CCCCCC1)C

InChI 1/C35H44N6O5/c1-22(2)17-29(40-35(46)41-15-9-3-4-10-16-41)32(42)38-30(18-23-20-36-27-13-7-5-11-25(23)27)33(43)39-31(34(44)45)19-24-21-37-28-14-8-6-12-26(24)28/h5-8,11-14,20-22,29-31,36-37H,3-4,9-10,15-19H2,1-2H3,(H,38,42)(H,39,43)(H,40,46)(H,44,45)/f/h38-40,44H

InChI_3D 1S/C35H44N6O5/c1-22(2)17-29(40-35(46)41-15-9-3-4-10-16-41)32(42)38-30(18-23-20-36-27-13-7-5-11-25(23)27)33(43)39-31(34(44)45)19-24-21-37-28-14-8-6-12-26(24)28/h5-8,11-14,20-22,29-31,36-37H,3-4,9-10,15-19H2,1-2H3,(H,38,42)(H,39,43)(H,40,46)(H,44,45)/t29-,30+,31+/m0/s1

AuxInfo 1/1/N:27,28,21,22,1,2,3,4,23,24,5,6,7,8,25,26,31,29,30,9,10,35,13,14,11,12,15,16,32,33,34,17,18,19,20,36,37,39,40,41,38,42,43,44,46,45/E:(1,2)(3,4)(9,10)(15,16)(44,45)/F:27,28,21,22,1,2,3,4,23,24,5,6,7,8,25,26,31,29,30,9,10,35,13,14,11,12,15,16,32,33,34,17,18,19,20,36,37,39,40,41,38,42,43,46,44,45/E:(1,2)(3,4)(9,10)(15,16)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;;;;;;s21;s21;s22;s23;s24;;;s13;s14;;s17s31;s18s29;s19s30;s27s28s31;s9s15;s10s16;s20s25s26;s17s33;s18s34;s20s32;d17;d18;d19;d20;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s39;s40;s41;s46;/rC:;5.5301,1.3448,0;0,1.0058,0;6.4011,1.8477,0;.868,-.4978,0;5.533,.3442,0;.868,1.5138,0;7.2751,1.35,0;3.2858,.5023,0;7.608,-1.2496,0;1.736,-.0012,0;6.397,-.1592,0;2.6938,-.3125,0;6.6063,-1.1443,0;1.736,1.0058,0;7.2691,.3443,0;2.1527,-3.5018,0;3.6207,-3.1657,0;6.0111,-3.2997,0;1.2485,-4.7061,0;-.5242,-7.416,0;-1.2685,-6.7395,0;.4689,-7.253,0;-1.2102,-5.7378,0;.9601,-6.3739,0;-.3867,-5.1652,0;3.7129,-6.2524,0;5.1252,-6.1784,0;3.0028,-1.2636,0;5.9372,-1.8875,0;3.6389,-4.8401,0;2.8958,-4.1709,0;3.3117,-2.2146,0;5.268,-2.6306,0;4.382,-5.5093,0;2.6938,1.3169,0;8.0175,-.3296,0;.5793,-5.4492,0;2.3607,-2.5236,0;4.5988,-3.3737,0;2.2267,-4.914,0;1.2016,-3.8107,0;2.9515,-3.9088,0;6.9622,-2.9908,0;.9395,-3.755,0;5.8032,-4.2779,0;-.4327,-.2506,0;5.0967,1.5942,0;-.4337,1.2545,0;6.3997,2.3477,0;.8677,-.9978,0;5.0998,.0944,0;.868,2.0138,0;7.7081,1.6,0;3.7858,.5023,0;7.858,-1.6826,0;-.9341,-7.7022,0;-.3359,-7.8791,0;-1.7484,-6.5991,0;-1.5131,-7.1756,0;.4382,-7.7521,0;.9487,-7.3938,0;-1.3983,-5.2745,0;-1.7035,-5.8193,0;1.3316,-6.7085,0;1.3687,-6.0858,0;-.1419,-4.7292,0;-.7568,-4.829,0;3.3413,-5.9178,0;4.0844,-6.5869,0;3.3783,-6.6239,0;4.7906,-6.55,0;5.4597,-5.8069,0;5.4967,-6.513,0;3.4783,-1.1091,0;2.5272,-1.4181,0;6.3087,-2.222,0;5.5656,-1.5529,0;3.3043,-5.2116,0;3.9735,-4.4685,0;3.2304,-3.7994,0;3.7873,-2.0602,0;4.8965,-2.296,0;4.7166,-5.1377,0;2.8483,1.7924,0;8.5065,-.2257,0;1.9891,-2.189,0;4.7533,-3.8492,0;2.3811,-5.3896,0;6.1747,-4.6125,0;

Duplicates ChEBI2966

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2966.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2966.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2966.sdf

Formula	C₃₅H₄₄N₆O₅
MW	628.77
InChIKey	ZBJNAHVLKNFOPP-NISKOUDDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	94
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	3.85
logP	5.5995
PSA	159.42
MR	181.997
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.16475
PM7_Total_Energy_ev	-7488.01057
PM7_Electronic_Energy_ev	-87719.15994
PM7_Dipole_Debye	5.46369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.582
PM7_LUMO_Energy_ev	-0.294
PM7_COSMO_Area_square_ang	569.7
PM7_COSMO_Volue_cubic_ang	802.6
PM7_Electron_Affinity_ev	0.294
PM7_Ionization_Energy_ev	8.582
PM7_Energy_Gap_ev	8.288
PM7_Global_Hardness_ev	4.144
PM7_Global_Softness_ev	0.2413127413127413
PM7_Chemical_Potential_ev	-4.438
PM7_Electronigativity_ev	4.438
PM7_Back_Donation_Energy_ev	-1.036
PM7_Electrophilicity_ev	2.376429054054054
OPENEYE_Name	(2~{R})-2-[[(2~{R})-2-[[(2~{S})-2-(azepane-1-carbonylamino)-4-methyl-pentanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(C(=O)O)Cc3c[nH]c4c3cccc4)NC(=O)C(CC(C)C)NC(=O)N5CCCCCC5
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)Cc1c[nH]c2c1cccc2)Cc1c[nH]c2c1cccc2)NC(=O)N1CCCCCC1)C
InChI	1/C35H44N6O5/c1-22(2)17-29(40-35(46)41-15-9-3-4-10-16-41)32(42)38-30(18-23-20-36-27-13-7-5-11-25(23)27)33(43)39-31(34(44)45)19-24-21-37-28-14-8-6-12-26(24)28/h5-8,11-14,20-22,29-31,36-37H,3-4,9-10,15-19H2,1-2H3,(H,38,42)(H,39,43)(H,40,46)(H,44,45)/f/h38-40,44H
InChI_3D	1S/C35H44N6O5/c1-22(2)17-29(40-35(46)41-15-9-3-4-10-16-41)32(42)38-30(18-23-20-36-27-13-7-5-11-25(23)27)33(43)39-31(34(44)45)19-24-21-37-28-14-8-6-12-26(24)28/h5-8,11-14,20-22,29-31,36-37H,3-4,9-10,15-19H2,1-2H3,(H,38,42)(H,39,43)(H,40,46)(H,44,45)/t29-,30+,31+/m0/s1
AuxInfo	1/1/N:27,28,21,22,1,2,3,4,23,24,5,6,7,8,25,26,31,29,30,9,10,35,13,14,11,12,15,16,32,33,34,17,18,19,20,36,37,39,40,41,38,42,43,44,46,45/E:(1,2)(3,4)(9,10)(15,16)(44,45)/F:27,28,21,22,1,2,3,4,23,24,5,6,7,8,25,26,31,29,30,9,10,35,13,14,11,12,15,16,32,33,34,17,18,19,20,36,37,39,40,41,38,42,43,46,44,45/E:(1,2)(3,4)(9,10)(15,16)/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d5;d6;d9s11;d10s12;d7s11;d8s12;;;;;;s21;s21;s22;s23;s24;;;s13;s14;;s17s31;s18s29;s19s30;s27s28s31;s9s15;s10s16;s20s25s26;s17s33;s18s34;s20s32;d17;d18;d19;d20;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s39;s40;s41;s46;/rC:;5.5301,1.3448,0;0,1.0058,0;6.4011,1.8477,0;.868,-.4978,0;5.533,.3442,0;.868,1.5138,0;7.2751,1.35,0;3.2858,.5023,0;7.608,-1.2496,0;1.736,-.0012,0;6.397,-.1592,0;2.6938,-.3125,0;6.6063,-1.1443,0;1.736,1.0058,0;7.2691,.3443,0;2.1527,-3.5018,0;3.6207,-3.1657,0;6.0111,-3.2997,0;1.2485,-4.7061,0;-.5242,-7.416,0;-1.2685,-6.7395,0;.4689,-7.253,0;-1.2102,-5.7378,0;.9601,-6.3739,0;-.3867,-5.1652,0;3.7129,-6.2524,0;5.1252,-6.1784,0;3.0028,-1.2636,0;5.9372,-1.8875,0;3.6389,-4.8401,0;2.8958,-4.1709,0;3.3117,-2.2146,0;5.268,-2.6306,0;4.382,-5.5093,0;2.6938,1.3169,0;8.0175,-.3296,0;.5793,-5.4492,0;2.3607,-2.5236,0;4.5988,-3.3737,0;2.2267,-4.914,0;1.2016,-3.8107,0;2.9515,-3.9088,0;6.9622,-2.9908,0;.9395,-3.755,0;5.8032,-4.2779,0;-.4327,-.2506,0;5.0967,1.5942,0;-.4337,1.2545,0;6.3997,2.3477,0;.8677,-.9978,0;5.0998,.0944,0;.868,2.0138,0;7.7081,1.6,0;3.7858,.5023,0;7.858,-1.6826,0;-.9341,-7.7022,0;-.3359,-7.8791,0;-1.7484,-6.5991,0;-1.5131,-7.1756,0;.4382,-7.7521,0;.9487,-7.3938,0;-1.3983,-5.2745,0;-1.7035,-5.8193,0;1.3316,-6.7085,0;1.3687,-6.0858,0;-.1419,-4.7292,0;-.7568,-4.829,0;3.3413,-5.9178,0;4.0844,-6.5869,0;3.3783,-6.6239,0;4.7906,-6.55,0;5.4597,-5.8069,0;5.4967,-6.513,0;3.4783,-1.1091,0;2.5272,-1.4181,0;6.3087,-2.222,0;5.5656,-1.5529,0;3.3043,-5.2116,0;3.9735,-4.4685,0;3.2304,-3.7994,0;3.7873,-2.0602,0;4.8965,-2.296,0;4.7166,-5.1377,0;2.8483,1.7924,0;8.5065,-.2257,0;1.9891,-2.189,0;4.7533,-3.8492,0;2.3811,-5.3896,0;6.1747,-4.6125,0;
Duplicates	ChEBI2966
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2966.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2966.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2966.sdf