CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193575_p0 (2536084)

Formula C₃₂H₃₇N₇O₃

MW 567.69

InChIKey SKSHBPHZKKWMND-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.34

logP 4.5697

PSA 104.62

MR 175.068

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.57821

PM7_Total_Energy_ev -6617.81155

PM7_Electronic_Energy_ev -72218.21049

PM7_Dipole_Debye 4.72383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.163

PM7_LUMO_Energy_ev -0.93

PM7_COSMO_Area_square_ang 530.27

PM7_COSMO_Volue_cubic_ang 706.2

PM7_Electron_Affinity_ev 0.93

PM7_Ionization_Energy_ev 8.163

PM7_Energy_Gap_ev 7.233

PM7_Global_Hardness_ev 3.6165

PM7_Global_Softness_ev 0.27651043826904464

PM7_Chemical_Potential_ev -4.5465

PM7_Electronigativity_ev 4.5465

PM7_Back_Donation_Energy_ev -0.904125

PM7_Electrophilicity_ev 2.857826939029448

OPENEYE_Name ~{N}-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5-propyl-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide

SMILES c1cc(cc(c1)NC(=O)C=C)Cn2c3c(cnc(n3)Nc4ccc(cc4OC)N5CCN(CC5)C)c(cc2=O)CCC

Canonical_SMILES CCCc1cc(=O)n(c2c1cnc(n2)Nc1ccc(cc1OC)N1CCN(CC1)C)Cc1cccc(c1)NC(=O)C=C

InChI 1/C32H37N7O3/c1-5-8-23-18-30(41)39(21-22-9-7-10-24(17-22)34-29(40)6-2)31-26(23)20-33-32(36-31)35-27-12-11-25(19-28(27)42-4)38-15-13-37(3)14-16-38/h6-7,9-12,17-20H,2,5,8,13-16,21H2,1,3-4H3,(H,34,40)(H,33,35,36)/f/h34-35H

InChI_3D 1S/C32H37N7O3/c1-5-8-23-18-30(41)39(21-22-9-7-10-24(17-22)34-29(40)6-2)31-26(23)20-33-32(36-31)35-27-12-11-25(19-28(27)42-4)38-15-13-37(3)14-16-38/h6-7,9-12,17-20H,2,5,8,13-16,21H2,1,3-4H3,(H,34,40)(H,33,35,36)

AuxInfo 1/1/N:27,20,28,29,32,21,1,31,2,4,3,5,25,26,23,24,6,17,7,8,30,10,18,12,11,9,13,14,22,19,15,16,33,39,38,34,37,35,36,41,40,42/E:(13,14)(15,16)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d8;s2d6;s3d7;d4s6;s5;s7d13;s9;;;s9d17;s17;;d20;s21;;;s23;s24;;;;s10;s18;s27s31;s8d16;d15s16;s11s23s24;s15s19s30;s25s26s28;s13s16;s12s22;d19;d22;s14s29;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s38;s39;/rC:-1.7411,-4.0023,0;-1.7366,-3.0023,0;-6.072,1.4994,0;-.8714,-4.5063,0;-5.2053,1.0005,0;-.0015,-3.0051,0;-6.9418,-.002,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.8712,-2.5011,0;-6.9403,1.0032,0;.0029,-4.0102,0;-5.2068,-.0047,0;-6.0751,-.511,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.0013,1.0057,0;-.8736,1.5102,0;;3.467,-4.0156,0;2.6001,-4.5143,0;1.7349,-4.0129,0;-8.671,1.006,0;-7.7991,2.5058,0;-9.5399,1.5111,0;-8.668,3.0109,0;-.8816,4.5102,0;-10.4073,3.0186,0;-6.9434,-2.0097,0;-.8711,-1.5011,0;-.8763,2.5102,0;-.8789,3.5102,0;-3.4748,1.0035,0;-2.6069,-.5,0;-7.8048,1.5058,0;-.871,-.5011,0;-9.5427,2.5161,0;-4.3401,-.5034,0;.8681,-4.5116,0;.866,-.5001,0;1.7365,-3.0129,0;-6.0767,-1.511,0;-2.1749,-4.251,0;-2.1692,-2.7516,0;-6.0713,1.9994,0;-.8736,-5.0063,0;-4.7723,1.2505,0;.4312,-2.7545,0;-7.376,-.2501,0;-2.6069,2.0113,0;.4316,1.2558,0;3.8996,-4.2663,0;3.4677,-3.5156,0;2.5994,-5.0143,0;-8.35,.6226,0;-8.9932,.6236,0;-7.6263,2.9749,0;-7.3071,2.4166,0;-9.7114,1.0414,0;-10.0324,1.5975,0;-8.9868,3.3961,0;-8.3448,3.3923,0;-1.3816,4.5089,0;-.3816,4.5115,0;-.883,5.0102,0;-10.6585,2.5864,0;-10.156,3.4509,0;-10.8395,3.2699,0;-7.1928,-1.5763,0;-7.3768,-2.259,0;-6.6941,-2.4431,0;-1.3711,-1.501,0;-.3711,-1.5012,0;-1.3763,2.5089,0;-.3763,2.5115,0;-.3789,3.5115,0;-1.3789,3.5089,0;-4.3394,-1.0034,0;.8673,-5.0116,0;

Duplicates CHEMBL5193575_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193575_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193575_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193575_p0.sdf

Formula	C₃₂H₃₇N₇O₃
MW	567.69
InChIKey	SKSHBPHZKKWMND-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.34
logP	4.5697
PSA	104.62
MR	175.068
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.57821
PM7_Total_Energy_ev	-6617.81155
PM7_Electronic_Energy_ev	-72218.21049
PM7_Dipole_Debye	4.72383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.163
PM7_LUMO_Energy_ev	-0.93
PM7_COSMO_Area_square_ang	530.27
PM7_COSMO_Volue_cubic_ang	706.2
PM7_Electron_Affinity_ev	0.93
PM7_Ionization_Energy_ev	8.163
PM7_Energy_Gap_ev	7.233
PM7_Global_Hardness_ev	3.6165
PM7_Global_Softness_ev	0.27651043826904464
PM7_Chemical_Potential_ev	-4.5465
PM7_Electronigativity_ev	4.5465
PM7_Back_Donation_Energy_ev	-0.904125
PM7_Electrophilicity_ev	2.857826939029448
OPENEYE_Name	~{N}-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5-propyl-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
SMILES	c1cc(cc(c1)NC(=O)C=C)Cn2c3c(cnc(n3)Nc4ccc(cc4OC)N5CCN(CC5)C)c(cc2=O)CCC
Canonical_SMILES	CCCc1cc(=O)n(c2c1cnc(n2)Nc1ccc(cc1OC)N1CCN(CC1)C)Cc1cccc(c1)NC(=O)C=C
InChI	1/C32H37N7O3/c1-5-8-23-18-30(41)39(21-22-9-7-10-24(17-22)34-29(40)6-2)31-26(23)20-33-32(36-31)35-27-12-11-25(19-28(27)42-4)38-15-13-37(3)14-16-38/h6-7,9-12,17-20H,2,5,8,13-16,21H2,1,3-4H3,(H,34,40)(H,33,35,36)/f/h34-35H
InChI_3D	1S/C32H37N7O3/c1-5-8-23-18-30(41)39(21-22-9-7-10-24(17-22)34-29(40)6-2)31-26(23)20-33-32(36-31)35-27-12-11-25(19-28(27)42-4)38-15-13-37(3)14-16-38/h6-7,9-12,17-20H,2,5,8,13-16,21H2,1,3-4H3,(H,34,40)(H,33,35,36)
AuxInfo	1/1/N:27,20,28,29,32,21,1,31,2,4,3,5,25,26,23,24,6,17,7,8,30,10,18,12,11,9,13,14,22,19,15,16,33,39,38,34,37,35,36,41,40,42/E:(13,14)(15,16)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;;d8;s2d6;s3d7;d4s6;s5;s7d13;s9;;;s9d17;s17;;d20;s21;;;s23;s24;;;;s10;s18;s27s31;s8d16;d15s16;s11s23s24;s15s19s30;s25s26s28;s13s16;s12s22;d19;d22;s14s29;s1;s2;s3;s4;s5;s6;s7;s8;s17;s20;s20;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s38;s39;/rC:-1.7411,-4.0023,0;-1.7366,-3.0023,0;-6.072,1.4994,0;-.8714,-4.5063,0;-5.2053,1.0005,0;-.0015,-3.0051,0;-6.9418,-.002,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.8712,-2.5011,0;-6.9403,1.0032,0;.0029,-4.0102,0;-5.2068,-.0047,0;-6.0751,-.511,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.0013,1.0057,0;-.8736,1.5102,0;;3.467,-4.0156,0;2.6001,-4.5143,0;1.7349,-4.0129,0;-8.671,1.006,0;-7.7991,2.5058,0;-9.5399,1.5111,0;-8.668,3.0109,0;-.8816,4.5102,0;-10.4073,3.0186,0;-6.9434,-2.0097,0;-.8711,-1.5011,0;-.8763,2.5102,0;-.8789,3.5102,0;-3.4748,1.0035,0;-2.6069,-.5,0;-7.8048,1.5058,0;-.871,-.5011,0;-9.5427,2.5161,0;-4.3401,-.5034,0;.8681,-4.5116,0;.866,-.5001,0;1.7365,-3.0129,0;-6.0767,-1.511,0;-2.1749,-4.251,0;-2.1692,-2.7516,0;-6.0713,1.9994,0;-.8736,-5.0063,0;-4.7723,1.2505,0;.4312,-2.7545,0;-7.376,-.2501,0;-2.6069,2.0113,0;.4316,1.2558,0;3.8996,-4.2663,0;3.4677,-3.5156,0;2.5994,-5.0143,0;-8.35,.6226,0;-8.9932,.6236,0;-7.6263,2.9749,0;-7.3071,2.4166,0;-9.7114,1.0414,0;-10.0324,1.5975,0;-8.9868,3.3961,0;-8.3448,3.3923,0;-1.3816,4.5089,0;-.3816,4.5115,0;-.883,5.0102,0;-10.6585,2.5864,0;-10.156,3.4509,0;-10.8395,3.2699,0;-7.1928,-1.5763,0;-7.3768,-2.259,0;-6.6941,-2.4431,0;-1.3711,-1.501,0;-.3711,-1.5012,0;-1.3763,2.5089,0;-.3763,2.5115,0;-.3789,3.5115,0;-1.3789,3.5089,0;-4.3394,-1.0034,0;.8673,-5.0116,0;
Duplicates	CHEMBL5193575_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193575_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193575_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193575_p0.sdf