CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197377_s0_p0 (2540245)

Formula C₂₅H₂₉Cl₂N₅O₂

MW 502.44

InChIKey MAFLNVHJDUAFEQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.1

logP 4.6702

PSA 53.96

MR 147.772

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.40816

PM7_Total_Energy_ev -5515.41692

PM7_Electronic_Energy_ev -50157.29359

PM7_Dipole_Debye 2.7044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.609

PM7_LUMO_Energy_ev -1.004

PM7_COSMO_Area_square_ang 498.47

PM7_COSMO_Volue_cubic_ang 580.24

PM7_Electron_Affinity_ev 1.004

PM7_Ionization_Energy_ev 8.609

PM7_Energy_Gap_ev 7.605

PM7_Global_Hardness_ev 3.8025

PM7_Global_Softness_ev 0.26298487836949375

PM7_Chemical_Potential_ev -4.8065

PM7_Electronigativity_ev 4.8065

PM7_Back_Donation_Energy_ev -0.950625

PM7_Electrophilicity_ev 3.0377964825772517

OPENEYE_Name 4-[(1~{S},3~{S})-3-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-6,7-dimethoxy-quinazoline

SMILES c1cc(c(cc1N2CCN(CC2)CC3CCN(C3)c4c5cc(c(cc5ncn4)OC)OC)Cl)Cl

Canonical_SMILES COc1cc2c(cc1OC)ncnc2N1CC[C@H](C1)CN1CCN(CC1)c1ccc(c(c1)Cl)Cl

InChI 1/C25H29Cl2N5O2/c1-33-23-12-19-22(13-24(23)34-2)28-16-29-25(19)32-6-5-17(15-32)14-30-7-9-31(10-8-30)18-3-4-20(26)21(27)11-18/h3-4,11-13,16-17H,5-10,14-15H2,1-2H3

InChI_3D 1S/C25H29Cl2N5O2/c1-33-23-12-19-22(13-24(23)34-2)28-16-29-25(19)32-6-5-17(15-32)14-30-7-9-31(10-8-30)18-3-4-20(26)21(27)11-18/h3-4,11-13,16-17H,5-10,14-15H2,1-2H3/t17-/m0/s1

AuxInfo 1/0/N:23,24,1,2,15,16,19,20,17,18,5,3,4,25,21,6,22,9,7,12,13,8,10,11,14,33,34,26,27,30,28,29,31,32/E:(7,8)(9,10)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4s7;s1d5;s3;s4d10;s2;s5d12;s7;;s15;;;s17;s18;;s15s21;;;s22;d6s8;s6d14;s9s17s18;s14s16s21;s19s20s25;s10s23;s11s24;s12;s13;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;/rC:9.405,-4.268,0;10.3834,-4.4748,0;.8679,-.4977,0;.8679,1.5135,0;9.0413,-5.9646,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;8.7323,-5.008,0;;0,1.0056,0;10.6923,-5.4313,0;10.0228,-6.1811,0;2.6038,-.4989,0;2.1004,-3.7907,0;1.7954,-2.8384,0;7.0854,-5.5398,0;7.4515,-3.8441,0;6.1029,-5.3277,0;6.4691,-3.6319,0;3.4152,-2.841,0;3.1019,-3.7923,0;-.8638,-1.5013,0;-.8704,2.5031,0;4.8125,-4.1616,0;2.6012,1.5123,0;3.4748,.0023,0;7.7549,-4.797,0;2.6037,-2.2489,0;5.7899,-4.3727,0;-.8653,-.5013,0;-.8675,1.5031,0;11.6707,-5.6381,0;10.3302,-7.1327,0;9.2513,-3.7922,0;10.718,-4.1033,0;.8677,-.9977,0;.8679,2.0135,0;8.705,-6.3346,0;3.9064,1.258,0;2.1514,-4.2881,0;1.611,-3.893,0;1.3382,-3.0408,0;1.5455,-2.4053,0;7.5091,-5.8053,0;6.897,-6.003,0;7.4711,-3.3445,0;7.947,-3.777,0;6.0849,-5.8273,0;5.6079,-5.3976,0;6.0469,-3.364,0;6.6588,-3.1693,0;3.6664,-2.4087,0;3.8713,-3.0459,0;3.0484,-4.2894,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;4.918,-3.6729,0;4.7069,-4.6504,0;

Duplicates CHEMBL5197377_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197377_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197377_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197377_s0_p0.sdf

Formula	C₂₅H₂₉Cl₂N₅O₂
MW	502.44
InChIKey	MAFLNVHJDUAFEQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.1
logP	4.6702
PSA	53.96
MR	147.772
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.40816
PM7_Total_Energy_ev	-5515.41692
PM7_Electronic_Energy_ev	-50157.29359
PM7_Dipole_Debye	2.7044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.609
PM7_LUMO_Energy_ev	-1.004
PM7_COSMO_Area_square_ang	498.47
PM7_COSMO_Volue_cubic_ang	580.24
PM7_Electron_Affinity_ev	1.004
PM7_Ionization_Energy_ev	8.609
PM7_Energy_Gap_ev	7.605
PM7_Global_Hardness_ev	3.8025
PM7_Global_Softness_ev	0.26298487836949375
PM7_Chemical_Potential_ev	-4.8065
PM7_Electronigativity_ev	4.8065
PM7_Back_Donation_Energy_ev	-0.950625
PM7_Electrophilicity_ev	3.0377964825772517
OPENEYE_Name	4-[(1~{S},3~{S})-3-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]pyrrolidin-1-yl]-6,7-dimethoxy-quinazoline
SMILES	c1cc(c(cc1N2CCN(CC2)CC3CCN(C3)c4c5cc(c(cc5ncn4)OC)OC)Cl)Cl
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CC[C@H](C1)CN1CCN(CC1)c1ccc(c(c1)Cl)Cl
InChI	1/C25H29Cl2N5O2/c1-33-23-12-19-22(13-24(23)34-2)28-16-29-25(19)32-6-5-17(15-32)14-30-7-9-31(10-8-30)18-3-4-20(26)21(27)11-18/h3-4,11-13,16-17H,5-10,14-15H2,1-2H3
InChI_3D	1S/C25H29Cl2N5O2/c1-33-23-12-19-22(13-24(23)34-2)28-16-29-25(19)32-6-5-17(15-32)14-30-7-9-31(10-8-30)18-3-4-20(26)21(27)11-18/h3-4,11-13,16-17H,5-10,14-15H2,1-2H3/t17-/m0/s1
AuxInfo	1/0/N:23,24,1,2,15,16,19,20,17,18,5,3,4,25,21,6,22,9,7,12,13,8,10,11,14,33,34,26,27,30,28,29,31,32/E:(7,8)(9,10)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;d4s7;s1d5;s3;s4d10;s2;s5d12;s7;;s15;;;s17;s18;;s15s21;;;s22;d6s8;s6d14;s9s17s18;s14s16s21;s19s20s25;s10s23;s11s24;s12;s13;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;/rC:9.405,-4.268,0;10.3834,-4.4748,0;.8679,-.4977,0;.8679,1.5135,0;9.0413,-5.9646,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;8.7323,-5.008,0;;0,1.0056,0;10.6923,-5.4313,0;10.0228,-6.1811,0;2.6038,-.4989,0;2.1004,-3.7907,0;1.7954,-2.8384,0;7.0854,-5.5398,0;7.4515,-3.8441,0;6.1029,-5.3277,0;6.4691,-3.6319,0;3.4152,-2.841,0;3.1019,-3.7923,0;-.8638,-1.5013,0;-.8704,2.5031,0;4.8125,-4.1616,0;2.6012,1.5123,0;3.4748,.0023,0;7.7549,-4.797,0;2.6037,-2.2489,0;5.7899,-4.3727,0;-.8653,-.5013,0;-.8675,1.5031,0;11.6707,-5.6381,0;10.3302,-7.1327,0;9.2513,-3.7922,0;10.718,-4.1033,0;.8677,-.9977,0;.8679,2.0135,0;8.705,-6.3346,0;3.9064,1.258,0;2.1514,-4.2881,0;1.611,-3.893,0;1.3382,-3.0408,0;1.5455,-2.4053,0;7.5091,-5.8053,0;6.897,-6.003,0;7.4711,-3.3445,0;7.947,-3.777,0;6.0849,-5.8273,0;5.6079,-5.3976,0;6.0469,-3.364,0;6.6588,-3.1693,0;3.6664,-2.4087,0;3.8713,-3.0459,0;3.0484,-4.2894,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;4.918,-3.6729,0;4.7069,-4.6504,0;
Duplicates	CHEMBL5197377_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197377_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197377_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197377_s0_p0.sdf