CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192678_p0 (2535094)

Formula C₄₂H₅₄N₆O₉

MW 786.92

InChIKey ROWGQEGFUGBKIY-GHEQWOMZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 57

Number_Rings 4

Number_Bonds 114

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 15

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 1.53

logP 3.5027

PSA 229.49

MR 215.173

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -361.01546

PM7_Total_Energy_ev -9665.13587

PM7_Electronic_Energy_ev -111087.06317

PM7_Dipole_Debye 3.25175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev -0.151

PM7_COSMO_Area_square_ang 767.24

PM7_COSMO_Volue_cubic_ang 980.16

PM7_Electron_Affinity_ev 0.151

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 8.803

PM7_Global_Hardness_ev 4.4015

PM7_Global_Softness_ev 0.22719527433829376

PM7_Chemical_Potential_ev -4.5525

PM7_Electronigativity_ev 4.5525

PM7_Back_Donation_Energy_ev -1.100375

PM7_Electrophilicity_ev 2.354340139725094

OPENEYE_Name (3~{S})-4-[[(1~{R})-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(2~{S})-2-[[(2~{S})-2-[3-[4-(2-benzylphenoxy)-1-piperidyl]propanoylamino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-oxo-butanoic acid

SMILES c1ccc(cc1)Cc2ccccc2OC3CCN(CC3)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc4ccccc4)CC(=O)O)CO)C(C)C

Canonical_SMILES OC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CCN1CC[C@H](CC1)Oc1ccccc1Cc1ccccc1

InChI 1/C42H54N6O9/c1-27(2)38(47-36(50)19-22-48-20-17-31(18-21-48)57-35-16-10-9-15-30(35)23-28-11-5-3-6-12-28)42(56)46-34(26-49)41(55)45-33(25-37(51)52)40(54)44-32(39(43)53)24-29-13-7-4-8-14-29/h3-16,27,31-34,38,49H,17-26H2,1-2H3,(H2,43,53)(H,44,54)(H,45,55)(H,46,56)(H,47,50)(H,51,52)/f/h44-47,51H,43H2

InChI_3D 1S/C42H54N6O9/c1-27(2)38(47-36(50)19-22-48-20-17-31(18-21-48)57-35-16-10-9-15-30(35)23-28-11-5-3-6-12-28)42(56)46-34(26-49)41(55)45-33(25-37(51)52)40(54)44-32(39(43)53)24-29-13-7-4-8-14-29/h3-16,27,31-34,38,49H,17-26H2,1-2H3,(H2,43,53)(H,44,54)(H,45,55)(H,46,56)(H,47,50)(H,51,52)/t32-,33+,34+,38+/m1/s1

AuxInfo 1/1/N:30,31,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,26,34,27,28,36,32,33,35,37,42,15,16,17,29,38,39,40,18,19,24,41,20,21,22,23,44,46,47,48,45,43,56,49,54,55,50,51,52,53,57/E:(1,2)(5,6)(7,8)(11,12)(13,14)(17,18)(20,21)(51,52)/F:30,31,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,26,34,27,28,36,32,33,35,37,42,15,16,17,29,38,39,40,18,19,24,41,20,21,22,23,44,46,47,48,45,43,56,49,55,54,50,51,52,53,57/E:(1,2)(5,6)(7,8)(11,12)(13,14)(17,18)(20,21)/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;;;;;;s25;s26;s25s26;;;s15s17;s16;s19;s24;s34;;s20s33;s21s35;s22s37;s23;s30s31s41;s27s28s36;s20;s19s41;s21s38;s22s39;s23s40;d19;d20;d21;d22;d23;d24;s24;s37;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s44;s44;s45;s46;s47;s48;s55;s56;/rC:5.3736,-2.3745,0;-10.6444,7.3764,0;5.0306,-3.3139,0;4.736,-1.6041,0;-10.1469,6.5089,0;-10.1469,8.2439,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;-9.1417,6.5089,0;-9.1417,8.2439,0;1.0767,-3.9997,0;-.2083,-2.4604,0;3.3924,-2.7159,0;-8.634,7.3764,0;1.4214,-3.0554,0;.7807,-2.281,0;0,5.0104,0;-6.634,8.3764,0;-5.134,6.5104,0;-2.634,7.3764,0;-.134,6.5104,0;-4.134,4.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.866,7.5104,0;2.866,6.5104,0;2.4069,-2.8856,0;-7.634,7.3764,0;0,4.0104,0;-4.134,5.5104,0;0,3.0104,0;-1.634,8.3764,0;-6.634,7.3764,0;-4.134,6.5104,0;-1.634,7.3764,0;.866,6.5104,0;1.866,6.5104,0;0,2.0104,0;-5.768,8.8764,0;.866,5.5104,0;-5.634,7.3764,0;-3.134,6.5104,0;-.634,7.3764,0;-.866,5.5104,0;-7.5,8.8764,0;-5.634,5.6444,0;-3.134,8.2424,0;-.634,5.6444,0;-3.2679,4.0104,0;-5,4.0104,0;-1.634,9.3764,0;1.1236,-1.3417,0;5.8664,-2.2896,0;-11.1444,7.3764,0;5.3511,-3.6977,0;4.9096,-1.1352,0;-10.3975,6.0763,0;-10.3975,8.6766,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;-8.893,6.0752,0;-8.893,8.6777,0;1.3972,-4.3835,0;-.5305,-2.0781,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.366,7.5104,0;2.366,7.5104,0;1.866,8.0104,0;2.866,7.0104,0;2.866,6.0104,0;3.366,6.5104,0;2.4918,-3.3784,0;2.322,-2.3929,0;-7.634,6.8764,0;-7.634,7.8764,0;-.5,4.0104,0;.5,4.0104,0;-3.634,5.5104,0;-4.634,5.5104,0;-.5,3.0104,0;.5,3.0104,0;-1.134,8.3764,0;-2.134,8.3764,0;-6.634,6.8764,0;-4.134,7.0104,0;-1.634,6.8764,0;.866,7.0104,0;1.866,6.0104,0;-5.3349,8.6264,0;-5.768,9.3764,0;1.299,5.2604,0;-5.384,7.8094,0;-2.884,6.0774,0;-.384,7.8094,0;-5,3.5104,0;-1.201,9.6264,0;

Duplicates CHEMBL5192678_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192678_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192678_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192678_p0.sdf

Formula	C₄₂H₅₄N₆O₉
MW	786.92
InChIKey	ROWGQEGFUGBKIY-GHEQWOMZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	57
Number_Rings	4
Number_Bonds	114
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	15
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	1.53
logP	3.5027
PSA	229.49
MR	215.173
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-361.01546
PM7_Total_Energy_ev	-9665.13587
PM7_Electronic_Energy_ev	-111087.06317
PM7_Dipole_Debye	3.25175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	-0.151
PM7_COSMO_Area_square_ang	767.24
PM7_COSMO_Volue_cubic_ang	980.16
PM7_Electron_Affinity_ev	0.151
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	8.803
PM7_Global_Hardness_ev	4.4015
PM7_Global_Softness_ev	0.22719527433829376
PM7_Chemical_Potential_ev	-4.5525
PM7_Electronigativity_ev	4.5525
PM7_Back_Donation_Energy_ev	-1.100375
PM7_Electrophilicity_ev	2.354340139725094
OPENEYE_Name	(3~{S})-4-[[(1~{R})-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-[[(2~{S})-2-[[(2~{S})-2-[3-[4-(2-benzylphenoxy)-1-piperidyl]propanoylamino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-oxo-butanoic acid
SMILES	c1ccc(cc1)Cc2ccccc2OC3CCN(CC3)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc4ccccc4)CC(=O)O)CO)C(C)C
Canonical_SMILES	OC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CCN1CC[C@H](CC1)Oc1ccccc1Cc1ccccc1
InChI	1/C42H54N6O9/c1-27(2)38(47-36(50)19-22-48-20-17-31(18-21-48)57-35-16-10-9-15-30(35)23-28-11-5-3-6-12-28)42(56)46-34(26-49)41(55)45-33(25-37(51)52)40(54)44-32(39(43)53)24-29-13-7-4-8-14-29/h3-16,27,31-34,38,49H,17-26H2,1-2H3,(H2,43,53)(H,44,54)(H,45,55)(H,46,56)(H,47,50)(H,51,52)/f/h44-47,51H,43H2
InChI_3D	1S/C42H54N6O9/c1-27(2)38(47-36(50)19-22-48-20-17-31(18-21-48)57-35-16-10-9-15-30(35)23-28-11-5-3-6-12-28)42(56)46-34(26-49)41(55)45-33(25-37(51)52)40(54)44-32(39(43)53)24-29-13-7-4-8-14-29/h3-16,27,31-34,38,49H,17-26H2,1-2H3,(H2,43,53)(H,44,54)(H,45,55)(H,46,56)(H,47,50)(H,51,52)/t32-,33+,34+,38+/m1/s1
AuxInfo	1/1/N:30,31,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,26,34,27,28,36,32,33,35,37,42,15,16,17,29,38,39,40,18,19,24,41,20,21,22,23,44,46,47,48,45,43,56,49,54,55,50,51,52,53,57/E:(1,2)(5,6)(7,8)(11,12)(13,14)(17,18)(20,21)(51,52)/F:30,31,1,2,3,4,5,6,7,8,9,10,11,12,13,14,25,26,34,27,28,36,32,33,35,37,42,15,16,17,29,38,39,40,18,19,24,41,20,21,22,23,44,46,47,48,45,43,56,49,55,54,50,51,52,53,57/E:(1,2)(5,6)(7,8)(11,12)(13,14)(17,18)(20,21)/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;;;;;;s25;s26;s25s26;;;s15s17;s16;s19;s24;s34;;s20s33;s21s35;s22s37;s23;s30s31s41;s27s28s36;s20;s19s41;s21s38;s22s39;s23s40;d19;d20;d21;d22;d23;d24;s24;s37;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s44;s44;s45;s46;s47;s48;s55;s56;/rC:5.3736,-2.3745,0;-10.6444,7.3764,0;5.0306,-3.3139,0;4.736,-1.6041,0;-10.1469,6.5089,0;-10.1469,8.2439,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;-9.1417,6.5089,0;-9.1417,8.2439,0;1.0767,-3.9997,0;-.2083,-2.4604,0;3.3924,-2.7159,0;-8.634,7.3764,0;1.4214,-3.0554,0;.7807,-2.281,0;0,5.0104,0;-6.634,8.3764,0;-5.134,6.5104,0;-2.634,7.3764,0;-.134,6.5104,0;-4.134,4.5104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.866,7.5104,0;2.866,6.5104,0;2.4069,-2.8856,0;-7.634,7.3764,0;0,4.0104,0;-4.134,5.5104,0;0,3.0104,0;-1.634,8.3764,0;-6.634,7.3764,0;-4.134,6.5104,0;-1.634,7.3764,0;.866,6.5104,0;1.866,6.5104,0;0,2.0104,0;-5.768,8.8764,0;.866,5.5104,0;-5.634,7.3764,0;-3.134,6.5104,0;-.634,7.3764,0;-.866,5.5104,0;-7.5,8.8764,0;-5.634,5.6444,0;-3.134,8.2424,0;-.634,5.6444,0;-3.2679,4.0104,0;-5,4.0104,0;-1.634,9.3764,0;1.1236,-1.3417,0;5.8664,-2.2896,0;-11.1444,7.3764,0;5.3511,-3.6977,0;4.9096,-1.1352,0;-10.3975,6.0763,0;-10.3975,8.6766,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;-8.893,6.0752,0;-8.893,8.6777,0;1.3972,-4.3835,0;-.5305,-2.0781,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.366,7.5104,0;2.366,7.5104,0;1.866,8.0104,0;2.866,7.0104,0;2.866,6.0104,0;3.366,6.5104,0;2.4918,-3.3784,0;2.322,-2.3929,0;-7.634,6.8764,0;-7.634,7.8764,0;-.5,4.0104,0;.5,4.0104,0;-3.634,5.5104,0;-4.634,5.5104,0;-.5,3.0104,0;.5,3.0104,0;-1.134,8.3764,0;-2.134,8.3764,0;-6.634,6.8764,0;-4.134,7.0104,0;-1.634,6.8764,0;.866,7.0104,0;1.866,6.0104,0;-5.3349,8.6264,0;-5.768,9.3764,0;1.299,5.2604,0;-5.384,7.8094,0;-2.884,6.0774,0;-.384,7.8094,0;-5,3.5104,0;-1.201,9.6264,0;
Duplicates	CHEMBL5192678_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192678_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192678_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192678_p0.sdf