CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192206 (2534575)

Formula C₂₇H₂₈N₆O

MW 452.56

InChIKey XUPVSBSMTHWJIY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 5.5126

PSA 71.86

MR 139.462

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.86777

PM7_Total_Energy_ev -5104.46334

PM7_Electronic_Energy_ev -49145.93594

PM7_Dipole_Debye 3.5281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.375

PM7_LUMO_Energy_ev -1.205

PM7_COSMO_Area_square_ang 457.06

PM7_COSMO_Volue_cubic_ang 549.69

PM7_Electron_Affinity_ev 1.205

PM7_Ionization_Energy_ev 8.375

PM7_Energy_Gap_ev 7.17

PM7_Global_Hardness_ev 3.585

PM7_Global_Softness_ev 0.2789400278940028

PM7_Chemical_Potential_ev -4.79

PM7_Electronigativity_ev 4.79

PM7_Back_Donation_Energy_ev -0.89625

PM7_Electrophilicity_ev 3.200013947001395

OPENEYE_Name (3~{R},4~{S})-4-[2-(1~{H}-indol-4-yl)-6-(2-isopropylpyrazol-3-yl)quinazolin-4-yl]-3-methyl-morpholine

SMILES c1cc(c2cc[nH]c2c1)c3nc4ccc(cc4c(n3)N5CCOCC5C)c6ccnn6C(C)C

Canonical_SMILES C[C@@H]1COCCN1c1nc(nc2c1cc(cc2)c1ccnn1C(C)C)c1cccc2c1cc[nH]2

InChI 1/C27H28N6O/c1-17(2)33-25(10-12-29-33)19-7-8-24-22(15-19)27(32-13-14-34-16-18(32)3)31-26(30-24)21-5-4-6-23-20(21)9-11-28-23/h4-12,15,17-18,28H,13-14,16H2,1-3H3

InChI_3D 1S/C27H28N6O/c1-17(2)33-25(10-12-29-33)19-7-8-24-22(15-19)27(32-13-14-34-16-18(32)3)31-26(30-24)21-5-4-6-23-20(21)9-11-28-23/h4-12,15,17-18,28H,13-14,16H2,1-3H3/t18-/m1/s1

AuxInfo 1/0/N:25,26,24,1,2,5,3,4,7,6,10,9,20,21,8,22,27,23,13,11,14,12,16,15,17,19,18,31,28,29,30,33,32,34/E:(1,2)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s6;d7;s7;s8;s3d8;s2d11;s4d12;d5s11;d6s13;s12;s14;;s20;;s22;s23;;;s25s26;d9;s15d19;d18s19;s10s16;s17s27s28;s18s20s23;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s31;/rC:5.2063,3.0124,0;4.3356,2.5088,0;0,1.0056,0;.8679,1.5135,0;6.0806,2.5154,0;-.9673,-1.4976,0;5.414,.0205,0;.8679,-.4977,0;-1.9454,-1.7055,0;6.4157,-.0839,0;5.2039,1.0055,0;1.7371,0,0;;4.3394,1.5082,0;1.7358,1.0056,0;6.0755,1.5097,0;-.8653,-.5013,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7361,-2.7463,0;1.7361,-3.7515,0;3.4711,-3.7517,0;3.4711,-2.7465,0;5.1948,-3.0488,0;-2.1987,1.8616,0;-2.9674,.6746,0;-1.9895,.8838,0;-2.4509,-.8422,0;2.6012,1.5123,0;3.4748,.0023,0;6.8244,.8364,0;-1.7804,-.0941,0;2.6037,-2.2489,0;2.6035,-4.2593,0;5.2044,3.5124,0;3.9021,2.7578,0;-.4337,1.2543,0;.8679,2.0135,0;6.5134,2.7658,0;-.5953,-1.8316,0;5.0797,-.3513,0;.8677,-.9977,0;-2.1473,-2.1629,0;6.6661,-.5167,0;1.5661,-2.2761,0;1.2436,-2.8326,0;1.2438,-3.6637,0;1.5632,-4.2207,0;3.6439,-4.2208,0;3.9633,-3.6639,0;3.6413,-2.2763,0;5.1084,-3.5413,0;5.2812,-2.5563,0;5.6873,-3.1352,0;-1.7097,1.9662,0;-2.6876,1.7571,0;-2.3033,2.3506,0;-2.8628,.1857,0;-3.072,1.1635,0;-3.4564,.57,0;-1.5006,.9883,0;7.3134,.9408,0;

Duplicates CHEMBL5192206

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192206.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192206.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192206.sdf

Formula	C₂₇H₂₈N₆O
MW	452.56
InChIKey	XUPVSBSMTHWJIY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	5.5126
PSA	71.86
MR	139.462
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.86777
PM7_Total_Energy_ev	-5104.46334
PM7_Electronic_Energy_ev	-49145.93594
PM7_Dipole_Debye	3.5281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.375
PM7_LUMO_Energy_ev	-1.205
PM7_COSMO_Area_square_ang	457.06
PM7_COSMO_Volue_cubic_ang	549.69
PM7_Electron_Affinity_ev	1.205
PM7_Ionization_Energy_ev	8.375
PM7_Energy_Gap_ev	7.17
PM7_Global_Hardness_ev	3.585
PM7_Global_Softness_ev	0.2789400278940028
PM7_Chemical_Potential_ev	-4.79
PM7_Electronigativity_ev	4.79
PM7_Back_Donation_Energy_ev	-0.89625
PM7_Electrophilicity_ev	3.200013947001395
OPENEYE_Name	(3~{R},4~{S})-4-[2-(1~{H}-indol-4-yl)-6-(2-isopropylpyrazol-3-yl)quinazolin-4-yl]-3-methyl-morpholine
SMILES	c1cc(c2cc[nH]c2c1)c3nc4ccc(cc4c(n3)N5CCOCC5C)c6ccnn6C(C)C
Canonical_SMILES	C[C@@H]1COCCN1c1nc(nc2c1cc(cc2)c1ccnn1C(C)C)c1cccc2c1cc[nH]2
InChI	1/C27H28N6O/c1-17(2)33-25(10-12-29-33)19-7-8-24-22(15-19)27(32-13-14-34-16-18(32)3)31-26(30-24)21-5-4-6-23-20(21)9-11-28-23/h4-12,15,17-18,28H,13-14,16H2,1-3H3
InChI_3D	1S/C27H28N6O/c1-17(2)33-25(10-12-29-33)19-7-8-24-22(15-19)27(32-13-14-34-16-18(32)3)31-26(30-24)21-5-4-6-23-20(21)9-11-28-23/h4-12,15,17-18,28H,13-14,16H2,1-3H3/t18-/m1/s1
AuxInfo	1/0/N:25,26,24,1,2,5,3,4,7,6,10,9,20,21,8,22,27,23,13,11,14,12,16,15,17,19,18,31,28,29,30,33,32,34/E:(1,2)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;s6;d7;s7;s8;s3d8;s2d11;s4d12;d5s11;d6s13;s12;s14;;s20;;s22;s23;;;s25s26;d9;s15d19;d18s19;s10s16;s17s27s28;s18s20s23;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s31;/rC:5.2063,3.0124,0;4.3356,2.5088,0;0,1.0056,0;.8679,1.5135,0;6.0806,2.5154,0;-.9673,-1.4976,0;5.414,.0205,0;.8679,-.4977,0;-1.9454,-1.7055,0;6.4157,-.0839,0;5.2039,1.0055,0;1.7371,0,0;;4.3394,1.5082,0;1.7358,1.0056,0;6.0755,1.5097,0;-.8653,-.5013,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7361,-2.7463,0;1.7361,-3.7515,0;3.4711,-3.7517,0;3.4711,-2.7465,0;5.1948,-3.0488,0;-2.1987,1.8616,0;-2.9674,.6746,0;-1.9895,.8838,0;-2.4509,-.8422,0;2.6012,1.5123,0;3.4748,.0023,0;6.8244,.8364,0;-1.7804,-.0941,0;2.6037,-2.2489,0;2.6035,-4.2593,0;5.2044,3.5124,0;3.9021,2.7578,0;-.4337,1.2543,0;.8679,2.0135,0;6.5134,2.7658,0;-.5953,-1.8316,0;5.0797,-.3513,0;.8677,-.9977,0;-2.1473,-2.1629,0;6.6661,-.5167,0;1.5661,-2.2761,0;1.2436,-2.8326,0;1.2438,-3.6637,0;1.5632,-4.2207,0;3.6439,-4.2208,0;3.9633,-3.6639,0;3.6413,-2.2763,0;5.1084,-3.5413,0;5.2812,-2.5563,0;5.6873,-3.1352,0;-1.7097,1.9662,0;-2.6876,1.7571,0;-2.3033,2.3506,0;-2.8628,.1857,0;-3.072,1.1635,0;-3.4564,.57,0;-1.5006,.9883,0;7.3134,.9408,0;
Duplicates	CHEMBL5192206
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192206.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192206.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192206.sdf