CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194076_p7 (2536647)

Formula C₃₁H₄₀N₅O₄

MW 546.69

InChIKey VTDXKJDPVHBNFM-YXHXXSKRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.27

logP 2.9871

PSA 89.06

MR 166.954

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.61809

PM7_Total_Energy_ev -6454.79554

PM7_Electronic_Energy_ev -67570.10805

PM7_Dipole_Debye 5.82237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.63

PM7_LUMO_Energy_ev -3.494

PM7_COSMO_Area_square_ang 544.87

PM7_COSMO_Volue_cubic_ang 679.68

PM7_Electron_Affinity_ev 3.494

PM7_Ionization_Energy_ev 11.63

PM7_Energy_Gap_ev 8.136

PM7_Global_Hardness_ev 4.068

PM7_Global_Softness_ev 0.24582104228121926

PM7_Chemical_Potential_ev -7.562

PM7_Electronigativity_ev 7.562

PM7_Back_Donation_Energy_ev -1.017

PM7_Electrophilicity_ev 7.028496066863323

OPENEYE_Name ~{N}-(1,3-dimethyl-2,4-dioxo-pyrimidin-5-yl)-3-[4-(4-isopropylbenzoyl)piperazin-1-ium-1-yl]-~{N}-(o-tolylmethyl)propanamide

SMILES c1ccc(c(c1)C)CN(c2cn(c(=O)n(c2=O)C)C)C(=O)CC[NH+]3CCN(CC3)C(=O)c4ccc(cc4)C(C)C

Canonical_SMILES CC(c1ccc(cc1)C(=O)N1CC[NH+](CC1)CCC(=O)N(c1cn(C)c(=O)n(c1=O)C)Cc1ccccc1C)C

InChI 1/C31H39N5O4/c1-22(2)24-10-12-25(13-11-24)29(38)35-18-16-34(17-19-35)15-14-28(37)36(20-26-9-7-6-8-23(26)3)27-21-32(4)31(40)33(5)30(27)39/h6-13,21-22H,14-20H2,1-5H3/p+1/fC31H40N5O4/h34H/q+1

InChI_3D 1S/C31H39N5O4/c1-22(2)24-10-12-25(13-11-24)29(38)35-18-16-34(17-19-35)15-14-28(37)36(20-26-9-7-6-8-23(26)3)27-21-32(4)31(40)33(5)30(27)39/h6-13,21-22H,14-20H2,1-5H3/p+1

AuxInfo 1/1/N:24,25,23,26,27,1,2,5,6,7,8,3,4,29,30,21,22,19,20,28,13,31,11,10,9,12,14,18,17,15,16,32,33,35,34,36,40,39,37,38/E:(1,2)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;s7d8;d5;d6s11;;d13;s14;;s9;;;;s19;s20;s11;;;;;s12;s18;s29;s10s24s25;s13s16s26;s15s16s27;s17s19s20;s21s22s30;s14s18s28;d15;d16;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s35;/rC:-.8598,-4.5116,0;.007,-4.0129,0;-7.2392,-3.3143,0;-5.5315,-3.0073,0;-1.728,-4.0153,0;.0056,-3.0077,0;-7.0614,-4.3036,0;-5.3537,-3.9967,0;-6.4734,-2.6711,0;-6.1177,-4.6498,0;-1.7294,-3.0101,0;-.8626,-2.5012,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-6.783,-.9487,0;-1.732,-.0024,0;-5.0792,-.6449,0;-6.1987,.6803,0;-4.3114,.0037,0;-5.4309,1.3289,0;-2.5975,-2.5139,0;-6.7924,-6.5491,0;-4.8239,-6.1953,0;.8674,2.5126,0;2.6001,-.5012,0;-.864,-1.5012,0;-1.7334,.9976,0;-2.7334,.9962,0;-5.8081,-6.3722,0;.8674,1.5126,0;1.7348,0,0;-6.019,-.3034,0;-4.4834,.9938,0;-.8653,-.5012,0;.8674,-1.4976,0;2.6023,1.5026,0;-7.7238,-.6098,0;-2.5974,-.5036,0;-.8591,-5.0116,0;.44,-4.2629,0;-7.7093,-3.1441,0;-5.1501,-2.6841,0;-2.1603,-4.2665,0;.439,-2.7584,0;-7.4443,-4.6251,0;-4.8828,-4.1647,0;-.4337,1.2538,0;-5.3285,-1.0783,0;-4.6954,-.9654,0;-6.4505,1.1123,0;-6.6676,.5069,0;-4.0608,-.429,0;-3.8414,.1744,0;-5.184,1.7637,0;-5.8156,1.6483,0;-2.3494,-2.0798,0;-2.8457,-2.9479,0;-3.0316,-2.2657,0;-6.8808,-6.057,0;-7.2845,-6.6376,0;-6.7039,-7.0412,0;-4.7355,-6.6874,0;-4.9124,-5.7032,0;-4.3318,-6.1069,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-1.364,-1.5019,0;-.364,-1.5005,0;-1.7341,1.4976,0;-1.2334,.9983,0;-2.7341,1.4962,0;-2.7327,.4962,0;-5.7197,-6.8643,0;-4.3992,1.4867,0;

Duplicates CHEMBL5194076_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194076_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194076_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194076_p7.sdf

Formula	C₃₁H₄₀N₅O₄
MW	546.69
InChIKey	VTDXKJDPVHBNFM-YXHXXSKRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.27
logP	2.9871
PSA	89.06
MR	166.954
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.61809
PM7_Total_Energy_ev	-6454.79554
PM7_Electronic_Energy_ev	-67570.10805
PM7_Dipole_Debye	5.82237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.63
PM7_LUMO_Energy_ev	-3.494
PM7_COSMO_Area_square_ang	544.87
PM7_COSMO_Volue_cubic_ang	679.68
PM7_Electron_Affinity_ev	3.494
PM7_Ionization_Energy_ev	11.63
PM7_Energy_Gap_ev	8.136
PM7_Global_Hardness_ev	4.068
PM7_Global_Softness_ev	0.24582104228121926
PM7_Chemical_Potential_ev	-7.562
PM7_Electronigativity_ev	7.562
PM7_Back_Donation_Energy_ev	-1.017
PM7_Electrophilicity_ev	7.028496066863323
OPENEYE_Name	~{N}-(1,3-dimethyl-2,4-dioxo-pyrimidin-5-yl)-3-[4-(4-isopropylbenzoyl)piperazin-1-ium-1-yl]-~{N}-(o-tolylmethyl)propanamide
SMILES	c1ccc(c(c1)C)CN(c2cn(c(=O)n(c2=O)C)C)C(=O)CC[NH+]3CCN(CC3)C(=O)c4ccc(cc4)C(C)C
Canonical_SMILES	CC(c1ccc(cc1)C(=O)N1CC[NH+](CC1)CCC(=O)N(c1cn(C)c(=O)n(c1=O)C)Cc1ccccc1C)C
InChI	1/C31H39N5O4/c1-22(2)24-10-12-25(13-11-24)29(38)35-18-16-34(17-19-35)15-14-28(37)36(20-26-9-7-6-8-23(26)3)27-21-32(4)31(40)33(5)30(27)39/h6-13,21-22H,14-20H2,1-5H3/p+1/fC31H40N5O4/h34H/q+1
InChI_3D	1S/C31H39N5O4/c1-22(2)24-10-12-25(13-11-24)29(38)35-18-16-34(17-19-35)15-14-28(37)36(20-26-9-7-6-8-23(26)3)27-21-32(4)31(40)33(5)30(27)39/h6-13,21-22H,14-20H2,1-5H3/p+1
AuxInfo	1/1/N:24,25,23,26,27,1,2,5,6,7,8,3,4,29,30,21,22,19,20,28,13,31,11,10,9,12,14,18,17,15,16,32,33,35,34,36,40,39,37,38/E:(1,2)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;s7d8;d5;d6s11;;d13;s14;;s9;;;;s19;s20;s11;;;;;s12;s18;s29;s10s24s25;s13s16s26;s15s16s27;s17s19s20;s21s22s30;s14s18s28;d15;d16;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s35;/rC:-.8598,-4.5116,0;.007,-4.0129,0;-7.2392,-3.3143,0;-5.5315,-3.0073,0;-1.728,-4.0153,0;.0056,-3.0077,0;-7.0614,-4.3036,0;-5.3537,-3.9967,0;-6.4734,-2.6711,0;-6.1177,-4.6498,0;-1.7294,-3.0101,0;-.8626,-2.5012,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-6.783,-.9487,0;-1.732,-.0024,0;-5.0792,-.6449,0;-6.1987,.6803,0;-4.3114,.0037,0;-5.4309,1.3289,0;-2.5975,-2.5139,0;-6.7924,-6.5491,0;-4.8239,-6.1953,0;.8674,2.5126,0;2.6001,-.5012,0;-.864,-1.5012,0;-1.7334,.9976,0;-2.7334,.9962,0;-5.8081,-6.3722,0;.8674,1.5126,0;1.7348,0,0;-6.019,-.3034,0;-4.4834,.9938,0;-.8653,-.5012,0;.8674,-1.4976,0;2.6023,1.5026,0;-7.7238,-.6098,0;-2.5974,-.5036,0;-.8591,-5.0116,0;.44,-4.2629,0;-7.7093,-3.1441,0;-5.1501,-2.6841,0;-2.1603,-4.2665,0;.439,-2.7584,0;-7.4443,-4.6251,0;-4.8828,-4.1647,0;-.4337,1.2538,0;-5.3285,-1.0783,0;-4.6954,-.9654,0;-6.4505,1.1123,0;-6.6676,.5069,0;-4.0608,-.429,0;-3.8414,.1744,0;-5.184,1.7637,0;-5.8156,1.6483,0;-2.3494,-2.0798,0;-2.8457,-2.9479,0;-3.0316,-2.2657,0;-6.8808,-6.057,0;-7.2845,-6.6376,0;-6.7039,-7.0412,0;-4.7355,-6.6874,0;-4.9124,-5.7032,0;-4.3318,-6.1069,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-1.364,-1.5019,0;-.364,-1.5005,0;-1.7341,1.4976,0;-1.2334,.9983,0;-2.7341,1.4962,0;-2.7327,.4962,0;-5.7197,-6.8643,0;-4.3992,1.4867,0;
Duplicates	CHEMBL5194076_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194076_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194076_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194076_p7.sdf