CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189183_p0 (2531235)

Formula C₃₃H₃₄N₁₀O₂

MW 602.7

InChIKey HEHQNVFXABRSAI-PHLAQJRANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 84

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.22

logP 5.1218

PSA 126.22

MR 176.891

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.17335

PM7_Total_Energy_ev -6961.24472

PM7_Electronic_Energy_ev -76204.00548

PM7_Dipole_Debye 6.58718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.924

PM7_LUMO_Energy_ev -1.219

PM7_COSMO_Area_square_ang 586.09

PM7_COSMO_Volue_cubic_ang 718.61

PM7_Electron_Affinity_ev 1.219

PM7_Ionization_Energy_ev 7.924

PM7_Energy_Gap_ev 6.705

PM7_Global_Hardness_ev 3.3525

PM7_Global_Softness_ev 0.29828486204325133

PM7_Chemical_Potential_ev -4.5715

PM7_Electronigativity_ev 4.5715

PM7_Back_Donation_Energy_ev -0.838125

PM7_Electrophilicity_ev 3.116869835943326

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]pyrimidine-4-carboxamide

SMILES c1ccc2c(c1)c(cn2C)c3c4cccnc4nc(n3)Nc5cc(c(cc5OC)N(C)CCN(C)C)NC(=O)c6ccncn6

Canonical_SMILES COc1cc(N(CCN(C)C)C)c(cc1Nc1nc2ncccc2c(n1)c1cn(c2c1cccc2)C)NC(=O)c1ccncn1

InChI 1/C33H34N10O2/c1-41(2)15-16-42(3)28-18-29(45-5)26(17-25(28)37-32(44)24-12-14-34-20-36-24)38-33-39-30(22-10-8-13-35-31(22)40-33)23-19-43(4)27-11-7-6-9-21(23)27/h6-14,17-20H,15-16H2,1-5H3,(H,37,44)(H,35,38,39,40)/f/h37-38H

InChI_3D 1S/C33H34N10O2/c1-41(2)15-16-42(3)28-18-29(45-5)26(17-25(28)37-32(44)24-12-14-34-20-36-24)38-33-39-30(22-10-8-13-35-31(22)40-33)23-19-43(4)27-11-7-6-9-21(23)27/h6-14,17-20H,15-16H2,1-5H3,(H,37,44)(H,35,38,39,40)

AuxInfo 1/1/N:29,30,28,27,31,1,2,3,4,5,6,7,10,11,33,32,8,9,12,13,14,15,16,23,18,19,17,20,21,22,24,26,25,34,35,36,41,40,37,38,43,42,39,44,45/E:(1,2)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;;s3;d7;;;d4;s5;d12s14;d6s14;d8;s8;d9s18;s9d19;d15s16;s7;s15;;s23;;;;;;;s32;s11d13;d10s24;s13d23;s22d25;d24s25;s12s17s27;s19s25;s18s26;s20s28s32;s29s30s33;d26;s21s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s40;s41;/rC:-5.0723,4.3908,0;-4.7616,5.3474,0;-.0013,1.0057,0;-4.4006,3.6492,0;-.8736,1.5102,0;-3.7791,5.5624,0;-10.605,-3.3995,0;-7.3742,-.5129,0;-7.3799,1.4922,0;;-11.4733,-3.9059,0;-1.7921,3.8533,0;-12.3472,-2.4073,0;-3.4217,3.8533,0;-1.739,1.0035,0;-2.6069,3.2613,0;-3.1105,4.811,0;-8.241,-.0142,0;-6.5059,-.0065,0;-8.2483,.9858,0;-6.5043,.9986,0;-2.6069,1.5113,0;-10.6122,-2.3996,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-9.7483,-1.8958,0;-1.5157,5.62,0;-9.9803,.9758,0;-10.0036,4.9757,0;-8.2716,4.9858,0;-4.7723,1.0062,0;-9.123,2.4808,0;-9.1288,3.4808,0;-12.3486,-3.4123,0;-.871,-.5011,0;-11.479,-1.9009,0;-3.4748,1.0035,0;-2.6069,-.5,0;-2.1035,4.811,0;-4.9891,-.8794,0;-9.7527,-.8958,0;-9.1172,1.4808,0;-9.1347,4.4807,0;-8.8801,-2.392,0;-5.6405,1.5024,0;-5.5613,4.2861,0;-5.0973,5.718,0;.4316,1.2558,0;-4.5554,3.1737,0;-.8749,2.0102,0;-3.6246,6.0379,0;-10.1706,-3.647,0;-7.3727,-1.0129,0;-7.3836,1.9922,0;.433,-.2501,0;-11.4696,-4.4059,0;-1.3166,3.6989,0;-12.7806,-2.1579,0;-1.9203,5.9139,0;-1.1112,5.3262,0;-1.2219,6.0246,0;-9.7278,.5442,0;-10.2328,1.4073,0;-10.4118,.7232,0;-10.2511,4.5412,0;-9.7561,5.4101,0;-10.438,5.2232,0;-8.5241,5.4173,0;-8.019,4.5542,0;-7.84,5.2383,0;-5.0204,.5721,0;-4.3382,.7581,0;-4.5242,1.4403,0;-8.623,2.4837,0;-9.623,2.4779,0;-9.6288,3.4778,0;-8.6288,3.4837,0;-4.9884,-1.3794,0;-10.1868,-.6477,0;

Duplicates CHEMBL5189183_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189183_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189183_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189183_p0.sdf

Formula	C₃₃H₃₄N₁₀O₂
MW	602.7
InChIKey	HEHQNVFXABRSAI-PHLAQJRANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	84
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.22
logP	5.1218
PSA	126.22
MR	176.891
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.17335
PM7_Total_Energy_ev	-6961.24472
PM7_Electronic_Energy_ev	-76204.00548
PM7_Dipole_Debye	6.58718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.924
PM7_LUMO_Energy_ev	-1.219
PM7_COSMO_Area_square_ang	586.09
PM7_COSMO_Volue_cubic_ang	718.61
PM7_Electron_Affinity_ev	1.219
PM7_Ionization_Energy_ev	7.924
PM7_Energy_Gap_ev	6.705
PM7_Global_Hardness_ev	3.3525
PM7_Global_Softness_ev	0.29828486204325133
PM7_Chemical_Potential_ev	-4.5715
PM7_Electronigativity_ev	4.5715
PM7_Back_Donation_Energy_ev	-0.838125
PM7_Electrophilicity_ev	3.116869835943326
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]pyrimidine-4-carboxamide
SMILES	c1ccc2c(c1)c(cn2C)c3c4cccnc4nc(n3)Nc5cc(c(cc5OC)N(C)CCN(C)C)NC(=O)c6ccncn6
Canonical_SMILES	COc1cc(N(CCN(C)C)C)c(cc1Nc1nc2ncccc2c(n1)c1cn(c2c1cccc2)C)NC(=O)c1ccncn1
InChI	1/C33H34N10O2/c1-41(2)15-16-42(3)28-18-29(45-5)26(17-25(28)37-32(44)24-12-14-34-20-36-24)38-33-39-30(22-10-8-13-35-31(22)40-33)23-19-43(4)27-11-7-6-9-21(23)27/h6-14,17-20H,15-16H2,1-5H3,(H,37,44)(H,35,38,39,40)/f/h37-38H
InChI_3D	1S/C33H34N10O2/c1-41(2)15-16-42(3)28-18-29(45-5)26(17-25(28)37-32(44)24-12-14-34-20-36-24)38-33-39-30(22-10-8-13-35-31(22)40-33)23-19-43(4)27-11-7-6-9-21(23)27/h6-14,17-20H,15-16H2,1-5H3,(H,37,44)(H,35,38,39,40)
AuxInfo	1/1/N:29,30,28,27,31,1,2,3,4,5,6,7,10,11,33,32,8,9,12,13,14,15,16,23,18,19,17,20,21,22,24,26,25,34,35,36,41,40,37,38,43,42,39,44,45/E:(1,2)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;;;s3;d7;;;d4;s5;d12s14;d6s14;d8;s8;d9s18;s9d19;d15s16;s7;s15;;s23;;;;;;;s32;s11d13;d10s24;s13d23;s22d25;d24s25;s12s17s27;s19s25;s18s26;s20s28s32;s29s30s33;d26;s21s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s40;s41;/rC:-5.0723,4.3908,0;-4.7616,5.3474,0;-.0013,1.0057,0;-4.4006,3.6492,0;-.8736,1.5102,0;-3.7791,5.5624,0;-10.605,-3.3995,0;-7.3742,-.5129,0;-7.3799,1.4922,0;;-11.4733,-3.9059,0;-1.7921,3.8533,0;-12.3472,-2.4073,0;-3.4217,3.8533,0;-1.739,1.0035,0;-2.6069,3.2613,0;-3.1105,4.811,0;-8.241,-.0142,0;-6.5059,-.0065,0;-8.2483,.9858,0;-6.5043,.9986,0;-2.6069,1.5113,0;-10.6122,-2.3996,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-9.7483,-1.8958,0;-1.5157,5.62,0;-9.9803,.9758,0;-10.0036,4.9757,0;-8.2716,4.9858,0;-4.7723,1.0062,0;-9.123,2.4808,0;-9.1288,3.4808,0;-12.3486,-3.4123,0;-.871,-.5011,0;-11.479,-1.9009,0;-3.4748,1.0035,0;-2.6069,-.5,0;-2.1035,4.811,0;-4.9891,-.8794,0;-9.7527,-.8958,0;-9.1172,1.4808,0;-9.1347,4.4807,0;-8.8801,-2.392,0;-5.6405,1.5024,0;-5.5613,4.2861,0;-5.0973,5.718,0;.4316,1.2558,0;-4.5554,3.1737,0;-.8749,2.0102,0;-3.6246,6.0379,0;-10.1706,-3.647,0;-7.3727,-1.0129,0;-7.3836,1.9922,0;.433,-.2501,0;-11.4696,-4.4059,0;-1.3166,3.6989,0;-12.7806,-2.1579,0;-1.9203,5.9139,0;-1.1112,5.3262,0;-1.2219,6.0246,0;-9.7278,.5442,0;-10.2328,1.4073,0;-10.4118,.7232,0;-10.2511,4.5412,0;-9.7561,5.4101,0;-10.438,5.2232,0;-8.5241,5.4173,0;-8.019,4.5542,0;-7.84,5.2383,0;-5.0204,.5721,0;-4.3382,.7581,0;-4.5242,1.4403,0;-8.623,2.4837,0;-9.623,2.4779,0;-9.6288,3.4778,0;-8.6288,3.4837,0;-4.9884,-1.3794,0;-10.1868,-.6477,0;
Duplicates	CHEMBL5189183_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189183_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189183_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189183_p0.sdf