CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190891_s0_p0 (2533151)

Formula C₃₃H₄₁Cl₂N₇O₄

MW 670.64

InChIKey GOXVJENOKGAJKU-DEEIDRTNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 91

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.56

logP 5.5503

PSA 124.02

MR 190.18

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.38141

PM7_Total_Energy_ev -7624.91879

PM7_Electronic_Energy_ev -76677.33565

PM7_Dipole_Debye 4.16444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.541

PM7_LUMO_Energy_ev -1.117

PM7_COSMO_Area_square_ang 668.42

PM7_COSMO_Volue_cubic_ang 785.65

PM7_Electron_Affinity_ev 1.117

PM7_Ionization_Energy_ev 8.541

PM7_Energy_Gap_ev 7.424

PM7_Global_Hardness_ev 3.712

PM7_Global_Softness_ev 0.26939655172413796

PM7_Chemical_Potential_ev -4.829

PM7_Electronigativity_ev 4.829

PM7_Back_Donation_Energy_ev -0.928

PM7_Electrophilicity_ev 3.141061557112069

OPENEYE_Name (2~{S})-4-[4-[5-[[4-[[4-(acetamidomethyl)-1-piperidyl]methyl]-6-(3,5-dichlorophenyl)-2-pyridyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methyl-butanoic acid

SMILES c1c(cc(cc1Cl)Cl)c2cc(cc(n2)Oc3cnc(nc3)N4CCN(CC4)CCC(C(=O)O)C)CN5CCC(CC5)CNC(=O)C

Canonical_SMILES CC(=O)NC[C@@H]1CCN(CC1)Cc1cc(Oc2cnc(nc2)N2CCN(CC2)CC[C@@H](C(=O)O)C)nc(c1)c1cc(Cl)cc(c1)Cl

InChI 1/C33H41Cl2N7O4/c1-22(32(44)45)3-6-40-9-11-42(12-10-40)33-37-19-29(20-38-33)46-31-14-25(13-30(39-31)26-15-27(34)17-28(35)16-26)21-41-7-4-24(5-8-41)18-36-23(2)43/h13-17,19-20,22,24H,3-12,18,21H2,1-2H3,(H,36,43)(H,44,45)/f/h36,44H

InChI_3D 1S/C33H41Cl2N7O4/c1-22(32(44)45)3-6-40-9-11-42(12-10-40)33-37-19-29(20-38-33)46-31-14-25(13-30(39-31)26-15-27(34)17-28(35)16-26)21-41-7-4-24(5-8-41)18-36-23(2)43/h13-17,19-20,22,24H,3-12,18,21H2,1-2H3,(H,36,43)(H,44,45)/t22-/m0/s1

AuxInfo 1/1/N:28,27,31,18,19,32,20,21,24,25,22,23,3,4,1,2,5,30,6,7,29,33,16,26,9,8,11,12,10,13,14,17,15,45,46,40,34,35,36,39,38,37,41,42,43,44/E:(4,5)(7,8)(9,10)(11,12)(15,16)(19,20)(27,28)(34,35)(37,38)(44,45)/F:28,27,31,18,19,32,20,21,24,25,22,23,3,4,1,2,5,30,6,7,29,33,16,26,9,8,11,12,10,13,14,17,15,45,46,40,34,35,36,39,38,37,41,43,42,44/E:(4,5)(7,8)(9,10)(11,12)(15,16)(19,20)(27,28)(34,35)(37,38)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1s2;d3s4;d6s7;s1d5;d2s5;s3s8;d4;;;;;;s18;s19;;;s22;s23;s18s19;s16;;s9;s26;;s31;s17s28s31;s6d15;d7s15;d13s14;s15s22s23;s20s21s29;s24s25s32;s16s30;d16;d17;s17;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s40;s43;/rC:-1.7394,3.0002,0;-2.6048,1.4962,0;-.8675,.4975,0;.8675,.4975,0;-3.4745,2.9975,0;3.2464,.1156,0;4.1161,1.6169,0;-1.735,2.0001,0;;3.248,1.1207,0;-2.6047,3.5014,0;-3.4789,1.9924,0;-.8675,1.5027,0;.8675,1.5027,0;4.9812,.1129,0;1.4227,-7.0581,0;9.6913,-3.752,0;-.8675,-3.5129,0;.8675,-3.5129,0;-.8675,-2.5077,0;.8675,-2.5077,0;5.8464,-1.386,0;6.7118,.1175,0;6.7175,-1.8874,0;7.5829,-.3839,0;0,-4.0104,0;2.0647,-7.8248,0;11.0568,-3.3842,0;0,-1,0;1.1236,-5.3521,0;9.3234,-2.3865,0;8.4568,-1.8876,0;10.1901,-2.8854,0;4.113,-.3933,0;4.9828,1.118,0;0,2.0104,0;5.8479,-.386,0;0,-2,0;7.5901,-1.3888,0;1.7656,-6.1187,0;.4377,-7.2308,0;10.1924,-4.6174,0;8.6913,-3.7534,0;1.735,2.0001,0;-2.6048,4.5014,0;-4.3442,1.4911,0;-1.3068,3.2508,0;-2.6025,.9962,0;-1.3001,.2469,0;1.3001,.2469,0;-3.9072,3.2481,0;2.8123,-.1325,0;4.1169,2.1169,0;-1.0376,-3.9831,0;-1.36,-3.4266,0;1.36,-3.4266,0;1.0376,-3.9831,0;-1.3597,-2.5955,0;-1.0404,-2.0385,0;1.0404,-2.0385,0;1.3597,-2.5955,0;5.3541,-1.2989,0;5.6756,-1.8559,0;7.0324,.5013,0;6.3892,.4995,0;6.3959,-2.2702,0;7.0379,-2.2712,0;8.0758,-.4681,0;7.7524,.0865,0;-.321,-4.3937,0;1.6814,-8.1458,0;2.4481,-7.5037,0;2.3858,-8.2081,0;10.8074,-3.8176,0;11.3062,-2.9509,0;11.4902,-3.6336,0;.5,-1,0;-.5,-1,0;.7402,-5.6731,0;1.5069,-5.031,0;9.074,-2.8198,0;9.5729,-1.9532,0;8.7062,-1.4543,0;8.2073,-2.321,0;10.4396,-2.452,0;2.2581,-6.0324,0;8.4419,-4.1867,0;

Duplicates CHEMBL5190891_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190891_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190891_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190891_s0_p0.sdf

Formula	C₃₃H₄₁Cl₂N₇O₄
MW	670.64
InChIKey	GOXVJENOKGAJKU-DEEIDRTNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	91
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.56
logP	5.5503
PSA	124.02
MR	190.18
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.38141
PM7_Total_Energy_ev	-7624.91879
PM7_Electronic_Energy_ev	-76677.33565
PM7_Dipole_Debye	4.16444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.541
PM7_LUMO_Energy_ev	-1.117
PM7_COSMO_Area_square_ang	668.42
PM7_COSMO_Volue_cubic_ang	785.65
PM7_Electron_Affinity_ev	1.117
PM7_Ionization_Energy_ev	8.541
PM7_Energy_Gap_ev	7.424
PM7_Global_Hardness_ev	3.712
PM7_Global_Softness_ev	0.26939655172413796
PM7_Chemical_Potential_ev	-4.829
PM7_Electronigativity_ev	4.829
PM7_Back_Donation_Energy_ev	-0.928
PM7_Electrophilicity_ev	3.141061557112069
OPENEYE_Name	(2~{S})-4-[4-[5-[[4-[[4-(acetamidomethyl)-1-piperidyl]methyl]-6-(3,5-dichlorophenyl)-2-pyridyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methyl-butanoic acid
SMILES	c1c(cc(cc1Cl)Cl)c2cc(cc(n2)Oc3cnc(nc3)N4CCN(CC4)CCC(C(=O)O)C)CN5CCC(CC5)CNC(=O)C
Canonical_SMILES	CC(=O)NC[C@@H]1CCN(CC1)Cc1cc(Oc2cnc(nc2)N2CCN(CC2)CC[C@@H](C(=O)O)C)nc(c1)c1cc(Cl)cc(c1)Cl
InChI	1/C33H41Cl2N7O4/c1-22(32(44)45)3-6-40-9-11-42(12-10-40)33-37-19-29(20-38-33)46-31-14-25(13-30(39-31)26-15-27(34)17-28(35)16-26)21-41-7-4-24(5-8-41)18-36-23(2)43/h13-17,19-20,22,24H,3-12,18,21H2,1-2H3,(H,36,43)(H,44,45)/f/h36,44H
InChI_3D	1S/C33H41Cl2N7O4/c1-22(32(44)45)3-6-40-9-11-42(12-10-40)33-37-19-29(20-38-33)46-31-14-25(13-30(39-31)26-15-27(34)17-28(35)16-26)21-41-7-4-24(5-8-41)18-36-23(2)43/h13-17,19-20,22,24H,3-12,18,21H2,1-2H3,(H,36,43)(H,44,45)/t22-/m0/s1
AuxInfo	1/1/N:28,27,31,18,19,32,20,21,24,25,22,23,3,4,1,2,5,30,6,7,29,33,16,26,9,8,11,12,10,13,14,17,15,45,46,40,34,35,36,39,38,37,41,42,43,44/E:(4,5)(7,8)(9,10)(11,12)(15,16)(19,20)(27,28)(34,35)(37,38)(44,45)/F:28,27,31,18,19,32,20,21,24,25,22,23,3,4,1,2,5,30,6,7,29,33,16,26,9,8,11,12,10,13,14,17,15,45,46,40,34,35,36,39,38,37,41,43,42,44/E:(4,5)(7,8)(9,10)(11,12)(15,16)(19,20)(27,28)(34,35)(37,38)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;d1s2;d3s4;d6s7;s1d5;d2s5;s3s8;d4;;;;;;s18;s19;;;s22;s23;s18s19;s16;;s9;s26;;s31;s17s28s31;s6d15;d7s15;d13s14;s15s22s23;s20s21s29;s24s25s32;s16s30;d16;d17;s17;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s40;s43;/rC:-1.7394,3.0002,0;-2.6048,1.4962,0;-.8675,.4975,0;.8675,.4975,0;-3.4745,2.9975,0;3.2464,.1156,0;4.1161,1.6169,0;-1.735,2.0001,0;;3.248,1.1207,0;-2.6047,3.5014,0;-3.4789,1.9924,0;-.8675,1.5027,0;.8675,1.5027,0;4.9812,.1129,0;1.4227,-7.0581,0;9.6913,-3.752,0;-.8675,-3.5129,0;.8675,-3.5129,0;-.8675,-2.5077,0;.8675,-2.5077,0;5.8464,-1.386,0;6.7118,.1175,0;6.7175,-1.8874,0;7.5829,-.3839,0;0,-4.0104,0;2.0647,-7.8248,0;11.0568,-3.3842,0;0,-1,0;1.1236,-5.3521,0;9.3234,-2.3865,0;8.4568,-1.8876,0;10.1901,-2.8854,0;4.113,-.3933,0;4.9828,1.118,0;0,2.0104,0;5.8479,-.386,0;0,-2,0;7.5901,-1.3888,0;1.7656,-6.1187,0;.4377,-7.2308,0;10.1924,-4.6174,0;8.6913,-3.7534,0;1.735,2.0001,0;-2.6048,4.5014,0;-4.3442,1.4911,0;-1.3068,3.2508,0;-2.6025,.9962,0;-1.3001,.2469,0;1.3001,.2469,0;-3.9072,3.2481,0;2.8123,-.1325,0;4.1169,2.1169,0;-1.0376,-3.9831,0;-1.36,-3.4266,0;1.36,-3.4266,0;1.0376,-3.9831,0;-1.3597,-2.5955,0;-1.0404,-2.0385,0;1.0404,-2.0385,0;1.3597,-2.5955,0;5.3541,-1.2989,0;5.6756,-1.8559,0;7.0324,.5013,0;6.3892,.4995,0;6.3959,-2.2702,0;7.0379,-2.2712,0;8.0758,-.4681,0;7.7524,.0865,0;-.321,-4.3937,0;1.6814,-8.1458,0;2.4481,-7.5037,0;2.3858,-8.2081,0;10.8074,-3.8176,0;11.3062,-2.9509,0;11.4902,-3.6336,0;.5,-1,0;-.5,-1,0;.7402,-5.6731,0;1.5069,-5.031,0;9.074,-2.8198,0;9.5729,-1.9532,0;8.7062,-1.4543,0;8.2073,-2.321,0;10.4396,-2.452,0;2.2581,-6.0324,0;8.4419,-4.1867,0;
Duplicates	CHEMBL5190891_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190891_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190891_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190891_s0_p0.sdf