CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190518_p7 (2532751)

Formula C₂₉H₃₈N₆OP

MW 517.63

InChIKey XIDHYQKOARJHSQ-XBPYUZAVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.93

logP 6.14

PSA 84.4

MR 164.256

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 203.82433

PM7_Total_Energy_ev -5655.45723

PM7_Electronic_Energy_ev -56207.1828

PM7_Dipole_Debye 39.52699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.601

PM7_LUMO_Energy_ev -3.843

PM7_COSMO_Area_square_ang 531.28

PM7_COSMO_Volue_cubic_ang 646.82

PM7_Electron_Affinity_ev 3.843

PM7_Ionization_Energy_ev 9.601

PM7_Energy_Gap_ev 5.758

PM7_Global_Hardness_ev 2.879

PM7_Global_Softness_ev 0.3473428273706148

PM7_Chemical_Potential_ev -6.722

PM7_Electronigativity_ev 6.722

PM7_Back_Donation_Energy_ev -0.71975

PM7_Electrophilicity_ev 7.847392150052102

OPENEYE_Name ~{N}4-(2-dimethylphosphorylphenyl)-5-isopropenyl-~{N}2-[4-(2-methyl-7-aza-2-azoniaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine

SMILES c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)N4CCC5(CC4)C[NH+](C5)C)C(=C)C)P(=O)(C)C

Canonical_SMILES C[NH+]1CC2(C1)CCN(CC2)c1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1P(=O)(C)C)C(=C)C

InChI 1/C29H37N6OP/c1-21(2)24-18-30-28(33-27(24)32-25-8-6-7-9-26(25)37(4,5)36)31-22-10-12-23(13-11-22)35-16-14-29(15-17-35)19-34(3)20-29/h6-13,18H,1,14-17,19-20H2,2-5H3,(H2,30,31,32,33)/p+1/fC29H38N6OP/h31-32,34H/q+1

InChI_3D 1S/C29H37N6OP/c1-21(2)24-18-30-28(33-27(24)32-25-8-6-7-9-26(25)37(4,5)36)31-22-10-12-23(13-11-22)35-16-14-29(15-17-35)19-34(3)20-29/h6-13,18H,1,14-17,19-20H2,2-5H3,(H2,30,31,32,33)/p+1

AuxInfo 1/1/N:17,26,27,28,29,1,2,5,8,6,7,3,4,19,20,21,22,9,23,24,18,12,11,10,13,14,15,16,25,30,35,34,31,33,32,36,37/E:(4,5)(10,11)(12,13)(14,15)(16,17)(19,20)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;;d9;s3d4;s6d7;d5;d8s13;s10;;;s10d17;;;s19;s20;;;s19s20s23s24;s18;;;;s9d16;d15s16;s11s21s22;s23s24s27;s13s15;s12s16;;s14s28s29d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s34;s35;s33;/rC:-.3738,-3.2332,0;.135,-4.0941,0;-1.4963,-.8696,0;-1.4987,.8654,0;-1.3738,-3.2375,0;-2.5015,-.871,0;-2.5039,.864,0;-.3613,-4.9683,0;-6.0078,-1.7462,0;-5.5015,-2.6145,0;-1,-.0014,0;-3.0104,-.0042,0;-1.8701,-4.1117,0;-1.3664,-4.9815,0;-4.5016,-2.6074,0;-4.5092,-.8723,0;-5.4917,-4.3465,0;-5.9966,-3.4833,0;1.5112,-.866,0;1.5112,.8716,0;.5056,-.866,0;.5056,.8716,0;2.7223,-.711,0;2.7223,.7111,0;2.0111,0,0;-6.9966,-3.489,0;4.1404,.7071,0;-1.3607,-6.997,0;-3.1,-6.0096,0;-5.5141,-.8708,0;-4.0029,-1.7406,0;;3.4332,0,0;-3.6201,-4.1192,0;-4.0104,-.0056,0;-2.7241,-7.3729,0;-2.2304,-6.5033,0;-.1269,-2.7984,0;.635,-4.0898,0;-1.245,-1.3019,0;-1.2487,1.2984,0;-1.6263,-2.806,0;-2.7496,-1.3051,0;-2.7532,1.2974,0;-.1069,-5.3987,0;-6.5078,-1.7498,0;-4.9917,-4.3436,0;-5.7393,-4.7809,0;1.9811,-1.037,0;1.4244,-1.3584,0;1.4248,1.3641,0;1.9814,1.0417,0;.5932,-1.3583,0;.0363,-1.0385,0;.036,1.0433,0;.5928,1.3639,0;3.0759,-1.0645,0;2.3688,-1.0646,0;2.3688,1.0647,0;3.0759,1.0646,0;-6.9994,-2.989,0;-6.9938,-3.989,0;-7.4966,-3.4918,0;3.7868,1.0606,0;4.4939,.3535,0;4.4939,1.0606,0;-1.1139,-6.5622,0;-1.6076,-7.4318,0;-.9259,-7.2439,0;-3.3468,-6.4444,0;-2.8531,-5.5748,0;-3.5348,-5.7627,0;-3.8682,-4.5533,0;-4.261,.427,0;3.7868,-.3536,0;

Duplicates CHEMBL5190518_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190518_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190518_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190518_p7.sdf

Formula	C₂₉H₃₈N₆OP
MW	517.63
InChIKey	XIDHYQKOARJHSQ-XBPYUZAVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.93
logP	6.14
PSA	84.4
MR	164.256
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	203.82433
PM7_Total_Energy_ev	-5655.45723
PM7_Electronic_Energy_ev	-56207.1828
PM7_Dipole_Debye	39.52699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.601
PM7_LUMO_Energy_ev	-3.843
PM7_COSMO_Area_square_ang	531.28
PM7_COSMO_Volue_cubic_ang	646.82
PM7_Electron_Affinity_ev	3.843
PM7_Ionization_Energy_ev	9.601
PM7_Energy_Gap_ev	5.758
PM7_Global_Hardness_ev	2.879
PM7_Global_Softness_ev	0.3473428273706148
PM7_Chemical_Potential_ev	-6.722
PM7_Electronigativity_ev	6.722
PM7_Back_Donation_Energy_ev	-0.71975
PM7_Electrophilicity_ev	7.847392150052102
OPENEYE_Name	~{N}4-(2-dimethylphosphorylphenyl)-5-isopropenyl-~{N}2-[4-(2-methyl-7-aza-2-azoniaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine
SMILES	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)N4CCC5(CC4)C[NH+](C5)C)C(=C)C)P(=O)(C)C
Canonical_SMILES	C[NH+]1CC2(C1)CCN(CC2)c1ccc(cc1)Nc1ncc(c(n1)Nc1ccccc1P(=O)(C)C)C(=C)C
InChI	1/C29H37N6OP/c1-21(2)24-18-30-28(33-27(24)32-25-8-6-7-9-26(25)37(4,5)36)31-22-10-12-23(13-11-22)35-16-14-29(15-17-35)19-34(3)20-29/h6-13,18H,1,14-17,19-20H2,2-5H3,(H2,30,31,32,33)/p+1/fC29H38N6OP/h31-32,34H/q+1
InChI_3D	1S/C29H37N6OP/c1-21(2)24-18-30-28(33-27(24)32-25-8-6-7-9-26(25)37(4,5)36)31-22-10-12-23(13-11-22)35-16-14-29(15-17-35)19-34(3)20-29/h6-13,18H,1,14-17,19-20H2,2-5H3,(H2,30,31,32,33)/p+1
AuxInfo	1/1/N:17,26,27,28,29,1,2,5,8,6,7,3,4,19,20,21,22,9,23,24,18,12,11,10,13,14,15,16,25,30,35,34,31,33,32,36,37/E:(4,5)(10,11)(12,13)(14,15)(16,17)(19,20)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;;d9;s3d4;s6d7;d5;d8s13;s10;;;s10d17;;;s19;s20;;;s19s20s23s24;s18;;;;s9d16;d15s16;s11s21s22;s23s24s27;s13s15;s12s16;;s14s28s29d36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s34;s35;s33;/rC:-.3738,-3.2332,0;.135,-4.0941,0;-1.4963,-.8696,0;-1.4987,.8654,0;-1.3738,-3.2375,0;-2.5015,-.871,0;-2.5039,.864,0;-.3613,-4.9683,0;-6.0078,-1.7462,0;-5.5015,-2.6145,0;-1,-.0014,0;-3.0104,-.0042,0;-1.8701,-4.1117,0;-1.3664,-4.9815,0;-4.5016,-2.6074,0;-4.5092,-.8723,0;-5.4917,-4.3465,0;-5.9966,-3.4833,0;1.5112,-.866,0;1.5112,.8716,0;.5056,-.866,0;.5056,.8716,0;2.7223,-.711,0;2.7223,.7111,0;2.0111,0,0;-6.9966,-3.489,0;4.1404,.7071,0;-1.3607,-6.997,0;-3.1,-6.0096,0;-5.5141,-.8708,0;-4.0029,-1.7406,0;;3.4332,0,0;-3.6201,-4.1192,0;-4.0104,-.0056,0;-2.7241,-7.3729,0;-2.2304,-6.5033,0;-.1269,-2.7984,0;.635,-4.0898,0;-1.245,-1.3019,0;-1.2487,1.2984,0;-1.6263,-2.806,0;-2.7496,-1.3051,0;-2.7532,1.2974,0;-.1069,-5.3987,0;-6.5078,-1.7498,0;-4.9917,-4.3436,0;-5.7393,-4.7809,0;1.9811,-1.037,0;1.4244,-1.3584,0;1.4248,1.3641,0;1.9814,1.0417,0;.5932,-1.3583,0;.0363,-1.0385,0;.036,1.0433,0;.5928,1.3639,0;3.0759,-1.0645,0;2.3688,-1.0646,0;2.3688,1.0647,0;3.0759,1.0646,0;-6.9994,-2.989,0;-6.9938,-3.989,0;-7.4966,-3.4918,0;3.7868,1.0606,0;4.4939,.3535,0;4.4939,1.0606,0;-1.1139,-6.5622,0;-1.6076,-7.4318,0;-.9259,-7.2439,0;-3.3468,-6.4444,0;-2.8531,-5.5748,0;-3.5348,-5.7627,0;-3.8682,-4.5533,0;-4.261,.427,0;3.7868,-.3536,0;
Duplicates	CHEMBL5190518_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190518_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190518_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190518_p7.sdf