CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185675_p7 (2527471)

Formula C₃₀H₃₃N₆O₂

MW 509.63

InChIKey NMDXBHJUTQVFIL-FJXQXJQTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 7

Number_Bonds 77

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.45

logP 5.7532

PSA 87.58

MR 157.491

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 215.65723

PM7_Total_Energy_ev -5829.1758

PM7_Electronic_Energy_ev -58383.29869

PM7_Dipole_Debye 27.88245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.951

PM7_LUMO_Energy_ev -3.67

PM7_COSMO_Area_square_ang 509.37

PM7_COSMO_Volue_cubic_ang 628.78

PM7_Electron_Affinity_ev 3.67

PM7_Ionization_Energy_ev 9.951

PM7_Energy_Gap_ev 6.281

PM7_Global_Hardness_ev 3.1405

PM7_Global_Softness_ev 0.31842063365706097

PM7_Chemical_Potential_ev -6.8105

PM7_Electronigativity_ev 6.8105

PM7_Back_Donation_Energy_ev -0.785125

PM7_Electrophilicity_ev 7.384637836331795

OPENEYE_Name 7-[[2-[4-[4-(cyclopropylmethyl)piperazin-4-ium-1-yl]-3-methyl-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)CC7CC7)C(=O)CC2

Canonical_SMILES Cc1cc(ccc1N1CC[NH+](CC1)CC1CC1)Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)[nH]cc2

InChI 1/C30H32N6O2/c1-19-17-22(8-9-24(19)36-15-13-35(14-16-36)18-20-5-6-20)32-30-33-28-23(11-12-31-28)29(34-30)38-26-4-2-3-21-7-10-25(37)27(21)26/h2-4,8-9,11-12,17,20H,5-7,10,13-16,18H2,1H3,(H2,31,32,33,34)/p+1/fC30H33N6O2/h31-32,35H/q+1

InChI_3D 1S/C30H32N6O2/c1-19-17-22(8-9-24(19)36-15-13-35(14-16-36)18-20-5-6-20)32-30-33-28-23(11-12-31-28)29(34-30)38-26-4-2-3-21-7-10-25(37)27(21)26/h2-4,8-9,11-12,17,20H,5-7,10,13-16,18H2,1H3,(H2,31,32,33,34)/p+1

AuxInfo 1/1/N:29,1,2,5,22,23,20,4,3,21,6,8,26,27,24,25,7,30,12,28,11,14,9,13,19,15,10,16,17,18,33,36,31,32,35,34,37,38/E:(5,6)(13,14)(15,16)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s6;;s2d10;s7;s3d12;s4d7;d5s10;d9;s9;;s10;s11;s19s20;;s22;;;s24;s25;s22s23;s12;s28;s16d18;d17s18;s8s16;s13s24s25;s26s27s30;s14s18;d19;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;s30;s30;s33;s36;s35;/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;-5.1588,-11.2869,0;-6.1436,-11.4604,0;-4.4202,-6.3272,0;-2.6854,-6.3248,0;-4.4188,-7.3323,0;-2.684,-7.3299,0;-5.8018,-10.5186,0;-5.9361,-5.2114,0;-4.6763,-9.1786,0;-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;-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;-4.988,-11.7568,0;-4.7256,-11.0373,0;-6.6361,-11.3738,0;-6.1435,-11.9604,0;-4.591,-5.8573,0;-4.9126,-6.4143,0;-2.1928,-6.4105,0;-2.5159,-5.8544,0;-4.9112,-7.2452,0;-4.591,-7.8018,0;-2.5105,-7.7988,0;-2.1919,-7.2414,0;-6.2349,-10.2687,0;-6.1874,-4.7792,0;-5.6849,-5.6437,0;-6.3684,-5.4627,0;-4.2934,-9.5002,0;-5.0591,-8.857,0;.1545,-2.1049,0;-3.9925,-1.5686,0;-3.228,-8.2206,0;

Duplicates CHEMBL5185675_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185675_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185675_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185675_p7.sdf

Formula	C₃₀H₃₃N₆O₂
MW	509.63
InChIKey	NMDXBHJUTQVFIL-FJXQXJQTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	7
Number_Bonds	77
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.45
logP	5.7532
PSA	87.58
MR	157.491
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	215.65723
PM7_Total_Energy_ev	-5829.1758
PM7_Electronic_Energy_ev	-58383.29869
PM7_Dipole_Debye	27.88245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.951
PM7_LUMO_Energy_ev	-3.67
PM7_COSMO_Area_square_ang	509.37
PM7_COSMO_Volue_cubic_ang	628.78
PM7_Electron_Affinity_ev	3.67
PM7_Ionization_Energy_ev	9.951
PM7_Energy_Gap_ev	6.281
PM7_Global_Hardness_ev	3.1405
PM7_Global_Softness_ev	0.31842063365706097
PM7_Chemical_Potential_ev	-6.8105
PM7_Electronigativity_ev	6.8105
PM7_Back_Donation_Energy_ev	-0.785125
PM7_Electrophilicity_ev	7.384637836331795
OPENEYE_Name	7-[[2-[4-[4-(cyclopropylmethyl)piperazin-4-ium-1-yl]-3-methyl-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)CC7CC7)C(=O)CC2
Canonical_SMILES	Cc1cc(ccc1N1CC[NH+](CC1)CC1CC1)Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)[nH]cc2
InChI	1/C30H32N6O2/c1-19-17-22(8-9-24(19)36-15-13-35(14-16-36)18-20-5-6-20)32-30-33-28-23(11-12-31-28)29(34-30)38-26-4-2-3-21-7-10-25(37)27(21)26/h2-4,8-9,11-12,17,20H,5-7,10,13-16,18H2,1H3,(H2,31,32,33,34)/p+1/fC30H33N6O2/h31-32,35H/q+1
InChI_3D	1S/C30H32N6O2/c1-19-17-22(8-9-24(19)36-15-13-35(14-16-36)18-20-5-6-20)32-30-33-28-23(11-12-31-28)29(34-30)38-26-4-2-3-21-7-10-25(37)27(21)26/h2-4,8-9,11-12,17,20H,5-7,10,13-16,18H2,1H3,(H2,31,32,33,34)/p+1
AuxInfo	1/1/N:29,1,2,5,22,23,20,4,3,21,6,8,26,27,24,25,7,30,12,28,11,14,9,13,19,15,10,16,17,18,33,36,31,32,35,34,37,38/E:(5,6)(13,14)(15,16)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s6;;s2d10;s7;s3d12;s4d7;d5s10;d9;s9;;s10;s11;s19s20;;s22;;;s24;s25;s22s23;s12;s28;s16d18;d17s18;s8s16;s13s24s25;s26s27s30;s14s18;d19;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;s30;s30;s33;s36;s35;/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;-5.1588,-11.2869,0;-6.1436,-11.4604,0;-4.4202,-6.3272,0;-2.6854,-6.3248,0;-4.4188,-7.3323,0;-2.684,-7.3299,0;-5.8018,-10.5186,0;-5.9361,-5.2114,0;-4.6763,-9.1786,0;-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;-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;-4.988,-11.7568,0;-4.7256,-11.0373,0;-6.6361,-11.3738,0;-6.1435,-11.9604,0;-4.591,-5.8573,0;-4.9126,-6.4143,0;-2.1928,-6.4105,0;-2.5159,-5.8544,0;-4.9112,-7.2452,0;-4.591,-7.8018,0;-2.5105,-7.7988,0;-2.1919,-7.2414,0;-6.2349,-10.2687,0;-6.1874,-4.7792,0;-5.6849,-5.6437,0;-6.3684,-5.4627,0;-4.2934,-9.5002,0;-5.0591,-8.857,0;.1545,-2.1049,0;-3.9925,-1.5686,0;-3.228,-8.2206,0;
Duplicates	CHEMBL5185675_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185675_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185675_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185675_p7.sdf