CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189409_t0 (2531480)

Formula C₃₈H₃₃ClF₃N₉O₇

MW 820.19

InChIKey GFKMAMBPWANCBQ-HEVFDYCXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 58

Number_Rings 6

Number_Bonds 96

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 16

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 4.57

logP 5.6888

PSA 233.18

MR 202.076

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.99651

PM7_Total_Energy_ev -10519.6632

PM7_Electronic_Energy_ev -117491.45776

PM7_Dipole_Debye 11.3717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.469

PM7_LUMO_Energy_ev -1.376

PM7_COSMO_Area_square_ang 679.63

PM7_COSMO_Volue_cubic_ang 918.3

PM7_Electron_Affinity_ev 1.376

PM7_Ionization_Energy_ev 8.469

PM7_Energy_Gap_ev 7.093

PM7_Global_Hardness_ev 3.5465

PM7_Global_Softness_ev 0.28196813760045114

PM7_Chemical_Potential_ev -4.9225

PM7_Electronigativity_ev 4.9225

PM7_Back_Donation_Energy_ev -0.886625

PM7_Electrophilicity_ev 3.416185852248696

OPENEYE_Name (4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[(4-chloro-1~{H}-indole-2-carbonyl)amino]-3-(2-naphthyl)propanoyl]amino]-3-(1~{H}-tetrazol-5-yl)propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid

SMILES c1ccc2cc(ccc2c1)CC(C(=O)NC(C(=O)NC(C(=O)Nc3ccc(cc3)OC(F)(F)F)CCC(=O)O)Cc4nnn[nH]4)NC(=O)c5cc6c([nH]5)cccc6Cl

Canonical_SMILES OC(=O)CC[C@@H](C(=O)Nc1ccc(cc1)OC(F)(F)F)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1[nH]c2c(c1)c(Cl)ccc2)Cc1ccc2c(c1)cccc2)Cc1[nH]nnn1

InChI 1/C38H33ClF3N9O7/c39-26-6-3-7-27-25(26)18-30(44-27)36(56)46-29(17-20-8-9-21-4-1-2-5-22(21)16-20)35(55)47-31(19-32-48-50-51-49-32)37(57)45-28(14-15-33(52)53)34(54)43-23-10-12-24(13-11-23)58-38(40,41)42/h1-13,16,18,28-29,31,44H,14-15,17,19H2,(H,43,54)(H,45,57)(H,46,56)(H,47,55)(H,52,53)(H,48,49,50,51)/f/h43,45-48,52H

InChI_3D 1S/C38H33ClF3N9O7/c39-26-6-3-7-27-25(26)18-30(44-27)36(56)46-29(17-20-8-9-21-4-1-2-5-22(21)16-20)35(55)47-31(19-32-48-50-51-49-32)37(57)45-28(14-15-33(52)53)34(54)43-23-10-12-24(13-11-23)58-38(40,41)42/h1-13,16,18,28-29,31,44H,14-15,17,19H2,(H,43,54)(H,45,57)(H,46,56)(H,47,55)(H,52,53)(H,48,49,50,51)/t28-,29-,31-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,13,8,7,6,9,10,11,12,34,33,14,31,15,32,19,16,17,21,22,18,23,20,35,36,24,37,25,30,27,28,26,29,38,58,55,56,57,44,42,46,45,47,39,43,40,41,52,53,49,50,48,51,54/E:(10,11)(12,13)(40,41,42)(48,49)(50,51)(52,53)/F:1,2,3,4,5,13,8,7,6,9,10,11,12,34,33,14,31,15,32,19,16,17,21,22,18,23,20,35,36,24,37,25,30,27,28,26,29,38,58,55,56,57,44,42,46,45,47,43,39,41,40,53,52,49,50,48,51,54/E:(10,11)(12,13)(40,41,42)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d6;d3;;;d9;s10;s3;;;d4s6;d5s14s16;s15;s7d14;s8d18;s9d10;s11d12;d13s18;d15;;s24;;;;;s19;s25;s30;s33;s27s34;s28s31;s29s32;;d25;s39;d40;s20s24;s25s41;s21s27;s26s36;s29s35;s28s37;d26;d27;d28;d29;d30;s30;s22s38;s38;s38;s38;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s42;s43;s44;s45;s46;s47;s53;/rC:11.2977,.504,0;10.7946,-.3669,0;0,1.0058,0;10.7951,1.3691,0;9.7891,-.3725,0;9.2925,2.2383,0;8.2877,2.2401,0;.868,1.5138,0;4.0518,9.3659,0;5.7868,9.366,0;4.0517,10.3711,0;5.7867,10.3712,0;;8.2887,.4954,0;2.6938,-.3125,0;9.7935,1.3728,0;9.2916,.5013,0;1.736,-.0012,0;7.7857,1.3686,0;1.736,1.0058,0;4.9193,8.8684,0;4.9192,10.8788,0;.868,-.4978,0;3.2858,.5023,0;2.9196,3.8683,0;4.2858,.5024,0;5.7854,7.3685,0;5.7857,2.3685,0;4.9195,4.8684,0;8.7855,6.3686,0;6.7857,1.3685,0;3.9196,3.8684,0;7.7855,6.3686,0;6.7855,6.3685,0;5.7855,6.3685,0;5.7857,1.3685,0;4.9196,3.8684,0;4.053,13.1288,0;2.3343,3.0574,0;1.3817,3.3664,0;1.3788,4.3681,0;2.6938,1.3169,0;2.334,4.6795,0;4.9193,7.8684,0;4.7857,1.3684,0;5.7855,5.3685,0;4.9196,2.8684,0;4.7859,-.3636,0;6.6514,7.8685,0;6.6517,2.8685,0;4.0535,5.3684,0;9.2855,5.5026,0;9.2854,7.2347,0;4.9191,12.6288,0;3.5531,12.2627,0;4.553,13.9948,0;3.187,13.6287,0;.8675,-1.4978,0;11.7977,.5046,0;11.0458,-.7992,0;-.4337,1.2545,0;11.0453,1.802,0;9.539,-.8055,0;9.5427,2.6713,0;8.0378,2.6732,0;.868,2.0138,0;3.6191,9.1152,0;6.2194,9.1154,0;3.6179,10.6198,0;6.2204,10.6199,0;-.4327,-.2506,0;8.0398,.0618,0;2.8483,-.788,0;6.7858,.8685,0;6.7857,1.8685,0;3.9196,4.3684,0;3.9196,3.3684,0;7.7855,5.8686,0;7.7854,6.8686,0;6.7855,5.8685,0;6.7854,6.8685,0;5.2855,6.3684,0;5.7858,.8685,0;5.4196,3.8684,0;2.8483,1.7924,0;2.489,5.1548,0;4.4864,7.6184,0;4.5357,1.8014,0;6.2185,5.1185,0;4.4866,2.6184,0;9.7854,7.2347,0;

Duplicates CHEMBL5189409_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189409_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189409_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189409_t0.sdf

Formula	C₃₈H₃₃ClF₃N₉O₇
MW	820.19
InChIKey	GFKMAMBPWANCBQ-HEVFDYCXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	58
Number_Rings	6
Number_Bonds	96
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	16
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	4.57
logP	5.6888
PSA	233.18
MR	202.076
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.99651
PM7_Total_Energy_ev	-10519.6632
PM7_Electronic_Energy_ev	-117491.45776
PM7_Dipole_Debye	11.3717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.469
PM7_LUMO_Energy_ev	-1.376
PM7_COSMO_Area_square_ang	679.63
PM7_COSMO_Volue_cubic_ang	918.3
PM7_Electron_Affinity_ev	1.376
PM7_Ionization_Energy_ev	8.469
PM7_Energy_Gap_ev	7.093
PM7_Global_Hardness_ev	3.5465
PM7_Global_Softness_ev	0.28196813760045114
PM7_Chemical_Potential_ev	-4.9225
PM7_Electronigativity_ev	4.9225
PM7_Back_Donation_Energy_ev	-0.886625
PM7_Electrophilicity_ev	3.416185852248696
OPENEYE_Name	(4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[(4-chloro-1~{H}-indole-2-carbonyl)amino]-3-(2-naphthyl)propanoyl]amino]-3-(1~{H}-tetrazol-5-yl)propanoyl]amino]-5-oxo-5-[4-(trifluoromethoxy)anilino]pentanoic acid
SMILES	c1ccc2cc(ccc2c1)CC(C(=O)NC(C(=O)NC(C(=O)Nc3ccc(cc3)OC(F)(F)F)CCC(=O)O)Cc4nnn[nH]4)NC(=O)c5cc6c([nH]5)cccc6Cl
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)Nc1ccc(cc1)OC(F)(F)F)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1[nH]c2c(c1)c(Cl)ccc2)Cc1ccc2c(c1)cccc2)Cc1[nH]nnn1
InChI	1/C38H33ClF3N9O7/c39-26-6-3-7-27-25(26)18-30(44-27)36(56)46-29(17-20-8-9-21-4-1-2-5-22(21)16-20)35(55)47-31(19-32-48-50-51-49-32)37(57)45-28(14-15-33(52)53)34(54)43-23-10-12-24(13-11-23)58-38(40,41)42/h1-13,16,18,28-29,31,44H,14-15,17,19H2,(H,43,54)(H,45,57)(H,46,56)(H,47,55)(H,52,53)(H,48,49,50,51)/f/h43,45-48,52H
InChI_3D	1S/C38H33ClF3N9O7/c39-26-6-3-7-27-25(26)18-30(44-27)36(56)46-29(17-20-8-9-21-4-1-2-5-22(21)16-20)35(55)47-31(19-32-48-50-51-49-32)37(57)45-28(14-15-33(52)53)34(54)43-23-10-12-24(13-11-23)58-38(40,41)42/h1-13,16,18,28-29,31,44H,14-15,17,19H2,(H,43,54)(H,45,57)(H,46,56)(H,47,55)(H,52,53)(H,48,49,50,51)/t28-,29-,31-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,13,8,7,6,9,10,11,12,34,33,14,31,15,32,19,16,17,21,22,18,23,20,35,36,24,37,25,30,27,28,26,29,38,58,55,56,57,44,42,46,45,47,39,43,40,41,52,53,49,50,48,51,54/E:(10,11)(12,13)(40,41,42)(48,49)(50,51)(52,53)/F:1,2,3,4,5,13,8,7,6,9,10,11,12,34,33,14,31,15,32,19,16,17,21,22,18,23,20,35,36,24,37,25,30,27,28,26,29,38,58,55,56,57,44,42,46,45,47,43,39,41,40,53,52,49,50,48,51,54/E:(10,11)(12,13)(40,41,42)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d6;d3;;;d9;s10;s3;;;d4s6;d5s14s16;s15;s7d14;s8d18;s9d10;s11d12;d13s18;d15;;s24;;;;;s19;s25;s30;s33;s27s34;s28s31;s29s32;;d25;s39;d40;s20s24;s25s41;s21s27;s26s36;s29s35;s28s37;d26;d27;d28;d29;d30;s30;s22s38;s38;s38;s38;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s42;s43;s44;s45;s46;s47;s53;/rC:11.2977,.504,0;10.7946,-.3669,0;0,1.0058,0;10.7951,1.3691,0;9.7891,-.3725,0;9.2925,2.2383,0;8.2877,2.2401,0;.868,1.5138,0;4.0518,9.3659,0;5.7868,9.366,0;4.0517,10.3711,0;5.7867,10.3712,0;;8.2887,.4954,0;2.6938,-.3125,0;9.7935,1.3728,0;9.2916,.5013,0;1.736,-.0012,0;7.7857,1.3686,0;1.736,1.0058,0;4.9193,8.8684,0;4.9192,10.8788,0;.868,-.4978,0;3.2858,.5023,0;2.9196,3.8683,0;4.2858,.5024,0;5.7854,7.3685,0;5.7857,2.3685,0;4.9195,4.8684,0;8.7855,6.3686,0;6.7857,1.3685,0;3.9196,3.8684,0;7.7855,6.3686,0;6.7855,6.3685,0;5.7855,6.3685,0;5.7857,1.3685,0;4.9196,3.8684,0;4.053,13.1288,0;2.3343,3.0574,0;1.3817,3.3664,0;1.3788,4.3681,0;2.6938,1.3169,0;2.334,4.6795,0;4.9193,7.8684,0;4.7857,1.3684,0;5.7855,5.3685,0;4.9196,2.8684,0;4.7859,-.3636,0;6.6514,7.8685,0;6.6517,2.8685,0;4.0535,5.3684,0;9.2855,5.5026,0;9.2854,7.2347,0;4.9191,12.6288,0;3.5531,12.2627,0;4.553,13.9948,0;3.187,13.6287,0;.8675,-1.4978,0;11.7977,.5046,0;11.0458,-.7992,0;-.4337,1.2545,0;11.0453,1.802,0;9.539,-.8055,0;9.5427,2.6713,0;8.0378,2.6732,0;.868,2.0138,0;3.6191,9.1152,0;6.2194,9.1154,0;3.6179,10.6198,0;6.2204,10.6199,0;-.4327,-.2506,0;8.0398,.0618,0;2.8483,-.788,0;6.7858,.8685,0;6.7857,1.8685,0;3.9196,4.3684,0;3.9196,3.3684,0;7.7855,5.8686,0;7.7854,6.8686,0;6.7855,5.8685,0;6.7854,6.8685,0;5.2855,6.3684,0;5.7858,.8685,0;5.4196,3.8684,0;2.8483,1.7924,0;2.489,5.1548,0;4.4864,7.6184,0;4.5357,1.8014,0;6.2185,5.1185,0;4.4866,2.6184,0;9.7854,7.2347,0;
Duplicates	CHEMBL5189409_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189409_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189409_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189409_t0.sdf