CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185772_p0 (2527572)

Formula C₃₃H₃₆N₁₀O₂

MW 604.71

InChIKey WWMAJBYMLHNJRL-HQWBRPTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.67

logP 5.0653

PSA 118.26

MR 178.348

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.99248

PM7_Total_Energy_ev -6988.33927

PM7_Electronic_Energy_ev -77074.81259

PM7_Dipole_Debye 8.51325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.8

PM7_LUMO_Energy_ev -1.053

PM7_COSMO_Area_square_ang 592.52

PM7_COSMO_Volue_cubic_ang 726.31

PM7_Electron_Affinity_ev 1.053

PM7_Ionization_Energy_ev 7.8

PM7_Energy_Gap_ev 6.747

PM7_Global_Hardness_ev 3.3735

PM7_Global_Softness_ev 0.29642804209278195

PM7_Chemical_Potential_ev -4.4265

PM7_Electronigativity_ev 4.4265

PM7_Back_Donation_Energy_ev -0.843375

PM7_Electrophilicity_ev 2.904091040462428

OPENEYE_Name ~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methyl-imidazole-2-carboxamide

SMILES c1ccc2c(c1)c(cn2C)c3c4cccnc4nc(n3)Nc5cc(c(cc5OC)N(C)CCN(C)C)NC(=O)c6nccn6C

Canonical_SMILES COc1cc(N(CCN(C)C)C)c(cc1Nc1nc2ncccc2c(n1)c1cn(c2c1cccc2)C)NC(=O)c1nccn1C

InChI 1/C33H36N10O2/c1-40(2)16-17-41(3)27-19-28(45-6)25(18-24(27)36-32(44)31-35-14-15-42(31)4)37-33-38-29(22-11-9-13-34-30(22)39-33)23-20-43(5)26-12-8-7-10-21(23)26/h7-15,18-20H,16-17H2,1-6H3,(H,36,44)(H,34,37,38,39)/f/h36-37H

InChI_3D 1S/C33H36N10O2/c1-40(2)16-17-41(3)27-19-28(45-6)25(18-24(27)36-32(44)31-35-14-15-42(31)4)37-33-38-29(22-11-9-13-34-30(22)39-33)23-20-43(5)26-12-8-7-10-21(23)26/h7-15,18-20H,16-17H2,1-6H3,(H,36,44)(H,34,37,38,39)

AuxInfo 1/1/N:29,30,28,27,26,31,1,2,3,4,5,6,9,10,11,33,32,7,8,12,13,14,15,17,18,16,19,20,21,22,23,25,24,34,35,41,40,36,37,43,42,39,38,44,45/E:(1,2)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;s3;;d10;;d4;s5;d12s13;d6s13;d7;s7;d8s17;s8d18;d14s15;s14;;;s23;;;;;;;;s32;d9s22;s10d23;s21d24;d22s24;s12s16s26;s11s23s27;s18s24;s17s25;s19s28s32;s29s30s33;d25;s20s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s40;s41;/rC:-.1415,4.3908,0;-.4522,5.3474,0;-.0013,1.0057,0;-.8132,3.6492,0;-.8736,1.5102,0;-1.4347,5.5624,0;-5.8554,1.3746,0;-7.5919,.3721,0;;-5.3483,5.9137,0;-6.3483,5.9139,0;-3.4217,3.8533,0;-1.7921,3.8533,0;-1.739,1.0035,0;-2.6069,3.2613,0;-2.1033,4.811,0;-6.7221,1.8734,0;-5.8569,.3694,0;-7.5904,1.3773,0;-6.7252,-.137,0;-2.6069,1.5113,0;-1.7377,-.0022,0;-5.8523,4.3721,0;-3.4748,-.0022,0;-5.8538,3.3721,0;-3.6981,5.62,0;-7.6158,4.6597,0;-9.1003,3.2568,0;-12.5704,1.2671,0;-11.7088,-.2355,0;-7.5935,-1.6356,0;-9.9708,1.7594,0;-10.8383,1.2619,0;-.871,-.5011,0;-5.0416,4.9604,0;-3.4748,1.0035,0;-2.6069,-.5,0;-3.1103,4.811,0;-6.6634,4.9645,0;-4.3401,-.5034,0;-6.7206,2.8734,0;-9.1033,2.2568,0;-11.7058,.7645,0;-4.9885,2.8708,0;-6.7267,-1.137,0;.3475,4.2861,0;-.1165,5.718,0;.4316,1.2558,0;-.6584,3.1737,0;-.8749,2.0102,0;-1.5892,6.0379,0;-5.4223,1.6246,0;-8.026,.124,0;.433,-.2501,0;-5.0538,6.3177,0;-6.6409,6.3193,0;-3.8972,3.6989,0;-3.2935,5.9139,0;-4.1026,5.3262,0;-3.9919,6.0246,0;-7.7682,5.1359,0;-7.4634,4.1835,0;-8.092,4.5073,0;-8.6003,3.2553,0;-9.6003,3.2583,0;-9.0988,3.7568,0;-12.3191,1.6994,0;-12.8216,.8348,0;-13.0026,1.5184,0;-11.2088,-.237,0;-12.2088,-.234,0;-11.7103,-.7355,0;-7.8428,-1.2022,0;-7.3442,-2.069,0;-8.0269,-1.885,0;-9.7221,1.3256,0;-10.2195,2.1931,0;-11.087,1.6957,0;-10.5896,.8282,0;-4.3394,-1.0034,0;-7.1532,3.1241,0;

Duplicates CHEMBL5185772_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185772_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185772_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185772_p0.sdf

Formula	C₃₃H₃₆N₁₀O₂
MW	604.71
InChIKey	WWMAJBYMLHNJRL-HQWBRPTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.67
logP	5.0653
PSA	118.26
MR	178.348
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.99248
PM7_Total_Energy_ev	-6988.33927
PM7_Electronic_Energy_ev	-77074.81259
PM7_Dipole_Debye	8.51325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.8
PM7_LUMO_Energy_ev	-1.053
PM7_COSMO_Area_square_ang	592.52
PM7_COSMO_Volue_cubic_ang	726.31
PM7_Electron_Affinity_ev	1.053
PM7_Ionization_Energy_ev	7.8
PM7_Energy_Gap_ev	6.747
PM7_Global_Hardness_ev	3.3735
PM7_Global_Softness_ev	0.29642804209278195
PM7_Chemical_Potential_ev	-4.4265
PM7_Electronigativity_ev	4.4265
PM7_Back_Donation_Energy_ev	-0.843375
PM7_Electrophilicity_ev	2.904091040462428
OPENEYE_Name	~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]-1-methyl-imidazole-2-carboxamide
SMILES	c1ccc2c(c1)c(cn2C)c3c4cccnc4nc(n3)Nc5cc(c(cc5OC)N(C)CCN(C)C)NC(=O)c6nccn6C
Canonical_SMILES	COc1cc(N(CCN(C)C)C)c(cc1Nc1nc2ncccc2c(n1)c1cn(c2c1cccc2)C)NC(=O)c1nccn1C
InChI	1/C33H36N10O2/c1-40(2)16-17-41(3)27-19-28(45-6)25(18-24(27)36-32(44)31-35-14-15-42(31)4)37-33-38-29(22-11-9-13-34-30(22)39-33)23-20-43(5)26-12-8-7-10-21(23)26/h7-15,18-20H,16-17H2,1-6H3,(H,36,44)(H,34,37,38,39)/f/h36-37H
InChI_3D	1S/C33H36N10O2/c1-40(2)16-17-41(3)27-19-28(45-6)25(18-24(27)36-32(44)31-35-14-15-42(31)4)37-33-38-29(22-11-9-13-34-30(22)39-33)23-20-43(5)26-12-8-7-10-21(23)26/h7-15,18-20H,16-17H2,1-6H3,(H,36,44)(H,34,37,38,39)
AuxInfo	1/1/N:29,30,28,27,26,31,1,2,3,4,5,6,9,10,11,33,32,7,8,12,13,14,15,17,18,16,19,20,21,22,23,25,24,34,35,41,40,36,37,43,42,39,38,44,45/E:(1,2)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;s3;;d10;;d4;s5;d12s13;d6s13;d7;s7;d8s17;s8d18;d14s15;s14;;;s23;;;;;;;;s32;d9s22;s10d23;s21d24;d22s24;s12s16s26;s11s23s27;s18s24;s17s25;s19s28s32;s29s30s33;d25;s20s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s40;s41;/rC:-.1415,4.3908,0;-.4522,5.3474,0;-.0013,1.0057,0;-.8132,3.6492,0;-.8736,1.5102,0;-1.4347,5.5624,0;-5.8554,1.3746,0;-7.5919,.3721,0;;-5.3483,5.9137,0;-6.3483,5.9139,0;-3.4217,3.8533,0;-1.7921,3.8533,0;-1.739,1.0035,0;-2.6069,3.2613,0;-2.1033,4.811,0;-6.7221,1.8734,0;-5.8569,.3694,0;-7.5904,1.3773,0;-6.7252,-.137,0;-2.6069,1.5113,0;-1.7377,-.0022,0;-5.8523,4.3721,0;-3.4748,-.0022,0;-5.8538,3.3721,0;-3.6981,5.62,0;-7.6158,4.6597,0;-9.1003,3.2568,0;-12.5704,1.2671,0;-11.7088,-.2355,0;-7.5935,-1.6356,0;-9.9708,1.7594,0;-10.8383,1.2619,0;-.871,-.5011,0;-5.0416,4.9604,0;-3.4748,1.0035,0;-2.6069,-.5,0;-3.1103,4.811,0;-6.6634,4.9645,0;-4.3401,-.5034,0;-6.7206,2.8734,0;-9.1033,2.2568,0;-11.7058,.7645,0;-4.9885,2.8708,0;-6.7267,-1.137,0;.3475,4.2861,0;-.1165,5.718,0;.4316,1.2558,0;-.6584,3.1737,0;-.8749,2.0102,0;-1.5892,6.0379,0;-5.4223,1.6246,0;-8.026,.124,0;.433,-.2501,0;-5.0538,6.3177,0;-6.6409,6.3193,0;-3.8972,3.6989,0;-3.2935,5.9139,0;-4.1026,5.3262,0;-3.9919,6.0246,0;-7.7682,5.1359,0;-7.4634,4.1835,0;-8.092,4.5073,0;-8.6003,3.2553,0;-9.6003,3.2583,0;-9.0988,3.7568,0;-12.3191,1.6994,0;-12.8216,.8348,0;-13.0026,1.5184,0;-11.2088,-.237,0;-12.2088,-.234,0;-11.7103,-.7355,0;-7.8428,-1.2022,0;-7.3442,-2.069,0;-8.0269,-1.885,0;-9.7221,1.3256,0;-10.2195,2.1931,0;-11.087,1.6957,0;-10.5896,.8282,0;-4.3394,-1.0034,0;-7.1532,3.1241,0;
Duplicates	CHEMBL5185772_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185772_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185772_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185772_p0.sdf