CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192647_p7 (2535057)

Formula C₂₉H₃₁N₆O₃

MW 511.6

InChIKey HSLRHEPMZIRWMU-FEKUOQMDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 7

Number_Bonds 75

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.99

logP 4.742

PSA 96.81

MR 153.769

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 191.72284

PM7_Total_Energy_ev -5973.97594

PM7_Electronic_Energy_ev -58815.65769

PM7_Dipole_Debye 27.1834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.985

PM7_LUMO_Energy_ev -3.783

PM7_COSMO_Area_square_ang 495.47

PM7_COSMO_Volue_cubic_ang 614.9

PM7_Electron_Affinity_ev 3.783

PM7_Ionization_Energy_ev 9.985

PM7_Energy_Gap_ev 6.202

PM7_Global_Hardness_ev 3.101

PM7_Global_Softness_ev 0.32247662044501774

PM7_Chemical_Potential_ev -6.884

PM7_Electronigativity_ev 6.884

PM7_Back_Donation_Energy_ev -0.77525

PM7_Electrophilicity_ev 7.640995807803934

OPENEYE_Name 7-[[2-[3-methyl-4-[4-(oxetan-3-yl)piperazin-4-ium-1-yl]anilino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indan-1-one

SMILES c1cc2c(c(c1)Oc3c4cc[nH]c4nc(n3)Nc5ccc(c(c5)C)N6CC[NH+](CC6)C7COC7)C(=O)CC2

Canonical_SMILES Cc1cc(ccc1N1CC[NH+](CC1)C1COC1)Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)[nH]cc2

InChI 1/C29H30N6O3/c1-18-15-20(6-7-23(18)35-13-11-34(12-14-35)21-16-37-17-21)31-29-32-27-22(9-10-30-27)28(33-29)38-25-4-2-3-19-5-8-24(36)26(19)25/h2-4,6-7,9-10,15,21H,5,8,11-14,16-17H2,1H3,(H2,30,31,32,33)/p+1/fC29H31N6O3/h30-31,34H/q+1

InChI_3D 1S/C29H30N6O3/c1-18-15-20(6-7-23(18)35-13-11-34(12-14-35)21-16-37-17-21)31-29-32-27-22(9-10-30-27)28(33-29)38-25-4-2-3-19-5-8-24(36)26(19)25/h2-4,6-7,9-10,15,21H,5,8,11-14,16-17H2,1H3,(H2,30,31,32,33)/p+1

AuxInfo 1/1/N:29,1,2,5,20,4,3,21,6,8,24,25,22,23,7,26,27,12,11,14,28,9,13,19,15,10,16,17,18,32,35,30,31,34,33,36,37,38/E:(11,12)(13,14)(16,17)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s6;;s2d10;s7;s3d12;s4d7;d5s10;d9;s9;;s10;s11;s19s20;;;s22;s23;;;s26s27;s12;s16d18;d17s18;s8s16;s13s22s23;s24s25s28;s14s18;d19;s26s27;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s32;s35;s34;/rC:-4.4281,1.6961,0;-4.4345,2.7017,0;-2.6881,-4.3297,0;-2.6895,-3.3245,0;-3.5567,1.1937,0;;-4.4245,-3.3269,0;.592,-.8146,0;-.9578,-.311,0;-2.6885,2.6969,0;-3.5609,3.2,0;-4.4231,-4.3321,0;-3.5549,-4.8284,0;-3.5577,-2.818,0;-2.6918,1.6969,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-1.9403,3.3712,0;-3.3519,4.1851,0;-2.3505,4.291,0;-2.6854,-6.3248,0;-4.4202,-6.3272,0;-2.684,-7.3299,0;-4.4188,-7.3323,0;-1.7761,-9.9393,0;-3.1852,-9.8207,0;-2.4213,-9.1754,0;-5.9361,-5.2114,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-3.5535,-5.8284,0;-3.5507,-7.8386,0;-3.5591,-1.818,0;-.9621,3.1638,0;-2.5399,-10.5845,0;-1.8258,1.1969,0;-4.8602,1.4446,0;-4.8676,2.9515,0;-2.2551,-4.5797,0;-2.2561,-3.0752,0;-3.5558,.6937,0;.1545,.4755,0;-4.8586,-3.0788,0;1.092,-.8146,0;-3.8492,4.2371,0;-3.3522,4.6851,0;-2.4548,4.78,0;-1.8751,4.4458,0;-2.5159,-5.8544,0;-2.1928,-6.4105,0;-4.9126,-6.4143,0;-4.591,-5.8573,0;-2.1919,-7.2414,0;-2.5105,-7.7988,0;-4.591,-7.8018,0;-4.9112,-7.2452,0;-1.3941,-9.6166,0;-1.4534,-10.3212,0;-3.5671,-10.1434,0;-3.5078,-9.4388,0;-2.0394,-8.8528,0;-6.1874,-4.7792,0;-5.6849,-5.6437,0;-6.3684,-5.4627,0;.1545,-2.1049,0;-3.9925,-1.5686,0;-3.8723,-8.2215,0;

Duplicates CHEMBL5192647_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192647_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192647_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192647_p7.sdf

Formula	C₂₉H₃₁N₆O₃
MW	511.6
InChIKey	HSLRHEPMZIRWMU-FEKUOQMDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	7
Number_Bonds	75
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.99
logP	4.742
PSA	96.81
MR	153.769
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	191.72284
PM7_Total_Energy_ev	-5973.97594
PM7_Electronic_Energy_ev	-58815.65769
PM7_Dipole_Debye	27.1834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.985
PM7_LUMO_Energy_ev	-3.783
PM7_COSMO_Area_square_ang	495.47
PM7_COSMO_Volue_cubic_ang	614.9
PM7_Electron_Affinity_ev	3.783
PM7_Ionization_Energy_ev	9.985
PM7_Energy_Gap_ev	6.202
PM7_Global_Hardness_ev	3.101
PM7_Global_Softness_ev	0.32247662044501774
PM7_Chemical_Potential_ev	-6.884
PM7_Electronigativity_ev	6.884
PM7_Back_Donation_Energy_ev	-0.77525
PM7_Electrophilicity_ev	7.640995807803934
OPENEYE_Name	7-[[2-[3-methyl-4-[4-(oxetan-3-yl)piperazin-4-ium-1-yl]anilino]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]indan-1-one
SMILES	c1cc2c(c(c1)Oc3c4cc[nH]c4nc(n3)Nc5ccc(c(c5)C)N6CC[NH+](CC6)C7COC7)C(=O)CC2
Canonical_SMILES	Cc1cc(ccc1N1CC[NH+](CC1)C1COC1)Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)[nH]cc2
InChI	1/C29H30N6O3/c1-18-15-20(6-7-23(18)35-13-11-34(12-14-35)21-16-37-17-21)31-29-32-27-22(9-10-30-27)28(33-29)38-25-4-2-3-19-5-8-24(36)26(19)25/h2-4,6-7,9-10,15,21H,5,8,11-14,16-17H2,1H3,(H2,30,31,32,33)/p+1/fC29H31N6O3/h30-31,34H/q+1
InChI_3D	1S/C29H30N6O3/c1-18-15-20(6-7-23(18)35-13-11-34(12-14-35)21-16-37-17-21)31-29-32-27-22(9-10-30-27)28(33-29)38-25-4-2-3-19-5-8-24(36)26(19)25/h2-4,6-7,9-10,15,21H,5,8,11-14,16-17H2,1H3,(H2,30,31,32,33)/p+1
AuxInfo	1/1/N:29,1,2,5,20,4,3,21,6,8,24,25,22,23,7,26,27,12,11,14,28,9,13,19,15,10,16,17,18,32,35,30,31,34,33,36,37,38/E:(11,12)(13,14)(16,17)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s6;;s2d10;s7;s3d12;s4d7;d5s10;d9;s9;;s10;s11;s19s20;;;s22;s23;;;s26s27;s12;s16d18;d17s18;s8s16;s13s22s23;s24s25s28;s14s18;d19;s26s27;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s32;s35;s34;/rC:-4.4281,1.6961,0;-4.4345,2.7017,0;-2.6881,-4.3297,0;-2.6895,-3.3245,0;-3.5567,1.1937,0;;-4.4245,-3.3269,0;.592,-.8146,0;-.9578,-.311,0;-2.6885,2.6969,0;-3.5609,3.2,0;-4.4231,-4.3321,0;-3.5549,-4.8284,0;-3.5577,-2.818,0;-2.6918,1.6969,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;-1.9403,3.3712,0;-3.3519,4.1851,0;-2.3505,4.291,0;-2.6854,-6.3248,0;-4.4202,-6.3272,0;-2.684,-7.3299,0;-4.4188,-7.3323,0;-1.7761,-9.9393,0;-3.1852,-9.8207,0;-2.4213,-9.1754,0;-5.9361,-5.2114,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-3.5535,-5.8284,0;-3.5507,-7.8386,0;-3.5591,-1.818,0;-.9621,3.1638,0;-2.5399,-10.5845,0;-1.8258,1.1969,0;-4.8602,1.4446,0;-4.8676,2.9515,0;-2.2551,-4.5797,0;-2.2561,-3.0752,0;-3.5558,.6937,0;.1545,.4755,0;-4.8586,-3.0788,0;1.092,-.8146,0;-3.8492,4.2371,0;-3.3522,4.6851,0;-2.4548,4.78,0;-1.8751,4.4458,0;-2.5159,-5.8544,0;-2.1928,-6.4105,0;-4.9126,-6.4143,0;-4.591,-5.8573,0;-2.1919,-7.2414,0;-2.5105,-7.7988,0;-4.591,-7.8018,0;-4.9112,-7.2452,0;-1.3941,-9.6166,0;-1.4534,-10.3212,0;-3.5671,-10.1434,0;-3.5078,-9.4388,0;-2.0394,-8.8528,0;-6.1874,-4.7792,0;-5.6849,-5.6437,0;-6.3684,-5.4627,0;.1545,-2.1049,0;-3.9925,-1.5686,0;-3.8723,-8.2215,0;
Duplicates	CHEMBL5192647_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192647_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192647_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192647_p7.sdf