CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07643_p7 (7128)

Formula C₂₁H₂₄Cl₂N₅O

MW 433.36

InChIKey XVLUVRFYGVJKGJ-VNEYKMQENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 5.7065

PSA 91.49

MR 123.847

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.75921

PM7_Total_Energy_ev -4656.81356

PM7_Electronic_Energy_ev -40015.95737

PM7_Dipole_Debye 8.60809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.625

PM7_LUMO_Energy_ev -4.251

PM7_COSMO_Area_square_ang 411.89

PM7_COSMO_Volue_cubic_ang 493.02

PM7_Electron_Affinity_ev 4.251

PM7_Ionization_Energy_ev 10.625

PM7_Energy_Gap_ev 6.374

PM7_Global_Hardness_ev 3.187

PM7_Global_Softness_ev 0.3137747097583935

PM7_Chemical_Potential_ev -7.438

PM7_Electronigativity_ev 7.438

PM7_Back_Donation_Energy_ev -0.79675

PM7_Electrophilicity_ev 8.67961154690932

OPENEYE_Name 5-[[1-[(2,3-dichlorophenyl)methyl]piperidin-1-ium-4-yl]methoxy]quinazoline-2,4-diamine

SMILES c1cc(c(c(c1)Cl)Cl)C[NH+]2CCC(CC2)COc3cccc4c3c(nc(n4)N)N

Canonical_SMILES Nc1nc(N)c2c(n1)cccc2OC[C@@H]1CC[N@H+](CC1)Cc1cccc(c1Cl)Cl

InChI 1/C21H23Cl2N5O/c22-15-4-1-3-14(19(15)23)11-28-9-7-13(8-10-28)12-29-17-6-2-5-16-18(17)20(24)27-21(25)26-16/h1-6,13H,7-12H2,(H4,24,25,26,27)/p+1/fC21H24Cl2N5O/h28H,24-25H2/q+1

InChI_3D 1S/C21H23Cl2N5O/c22-15-4-1-3-14(19(15)23)11-28-9-7-13(8-10-28)12-29-17-6-2-5-16-18(17)20(24)27-21(25)26-16/h1-6,13H,7-12H2,(H4,24,25,26,27)/p+1

AuxInfo 1/1/N:1,2,3,6,4,5,15,16,17,18,20,21,19,8,11,9,10,7,12,13,14,28,29,25,26,22,23,24,27/E:(7,8)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNN+NNOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;s3;s4d7;d5s7;d6;d8s11;s7;;;;s15;s16;s15s16;s8;s19;s9d14;d13s14;s17s18s20;s13;s14;s10s21;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s25;s25;s26;s26;s24;/rC:-5.4585,-7.6299,0;0,1.0056,0;-4.5908,-7.1326,0;.8679,1.5135,0;;-6.3258,-7.1321,0;1.7371,0,0;-4.5905,-6.1274,0;1.7358,1.0056,0;.8679,-.4977,0;-6.3255,-6.1269,0;-5.4579,-5.6195,0;2.6038,-.4989,0;3.4735,1.0079,0;-2.5,-3.0415,0;-.8704,-3.637,0;-2.845,-3.9856,0;-1.2154,-4.5811,0;-1.5144,-2.8719,0;-3.7229,-5.6303,0;.0014,-1.9974,0;2.6012,1.5123,0;3.4748,.0023,0;-2.2045,-4.7602,0;2.6037,-1.4989,0;4.3394,1.5082,0;.8676,-1.4977,0;-7.1929,-5.6292,0;-5.4575,-4.6195,0;-5.4586,-8.1299,0;-.4337,1.2543,0;-4.1582,-7.3834,0;.8679,2.0135,0;-.4326,-.2506,0;-6.7585,-7.3826,0;-2.4984,-2.5415,0;-2.9922,-2.9535,0;-.4375,-3.8871,0;-.5492,-3.2537,0;-3.2772,-3.7342,0;-3.1684,-4.3669,0;-1.2141,-5.0811,0;-.723,-4.6676,0;-1.6844,-2.4017,0;-3.4743,-6.0641,0;-3.9714,-5.1964,0;.2513,-2.4305,0;-.2485,-1.5643,0;3.0367,-1.7489,0;2.1707,-1.7489,0;4.3392,2.0082,0;4.7725,1.2583,0;-2.0331,-5.2299,0;

Duplicates DB07643_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07643_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07643_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07643_p7.sdf

Formula	C₂₁H₂₄Cl₂N₅O
MW	433.36
InChIKey	XVLUVRFYGVJKGJ-VNEYKMQENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	5.7065
PSA	91.49
MR	123.847
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.75921
PM7_Total_Energy_ev	-4656.81356
PM7_Electronic_Energy_ev	-40015.95737
PM7_Dipole_Debye	8.60809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.625
PM7_LUMO_Energy_ev	-4.251
PM7_COSMO_Area_square_ang	411.89
PM7_COSMO_Volue_cubic_ang	493.02
PM7_Electron_Affinity_ev	4.251
PM7_Ionization_Energy_ev	10.625
PM7_Energy_Gap_ev	6.374
PM7_Global_Hardness_ev	3.187
PM7_Global_Softness_ev	0.3137747097583935
PM7_Chemical_Potential_ev	-7.438
PM7_Electronigativity_ev	7.438
PM7_Back_Donation_Energy_ev	-0.79675
PM7_Electrophilicity_ev	8.67961154690932
OPENEYE_Name	5-[[1-[(2,3-dichlorophenyl)methyl]piperidin-1-ium-4-yl]methoxy]quinazoline-2,4-diamine
SMILES	c1cc(c(c(c1)Cl)Cl)C[NH+]2CCC(CC2)COc3cccc4c3c(nc(n4)N)N
Canonical_SMILES	Nc1nc(N)c2c(n1)cccc2OC[C@@H]1CC[N@H+](CC1)Cc1cccc(c1Cl)Cl
InChI	1/C21H23Cl2N5O/c22-15-4-1-3-14(19(15)23)11-28-9-7-13(8-10-28)12-29-17-6-2-5-16-18(17)20(24)27-21(25)26-16/h1-6,13H,7-12H2,(H4,24,25,26,27)/p+1/fC21H24Cl2N5O/h28H,24-25H2/q+1
InChI_3D	1S/C21H23Cl2N5O/c22-15-4-1-3-14(19(15)23)11-28-9-7-13(8-10-28)12-29-17-6-2-5-16-18(17)20(24)27-21(25)26-16/h1-6,13H,7-12H2,(H4,24,25,26,27)/p+1
AuxInfo	1/1/N:1,2,3,6,4,5,15,16,17,18,20,21,19,8,11,9,10,7,12,13,14,28,29,25,26,22,23,24,27/E:(7,8)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNN+NNOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;s3;s4d7;d5s7;d6;d8s11;s7;;;;s15;s16;s15s16;s8;s19;s9d14;d13s14;s17s18s20;s13;s14;s10s21;s11;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s25;s25;s26;s26;s24;/rC:-5.4585,-7.6299,0;0,1.0056,0;-4.5908,-7.1326,0;.8679,1.5135,0;;-6.3258,-7.1321,0;1.7371,0,0;-4.5905,-6.1274,0;1.7358,1.0056,0;.8679,-.4977,0;-6.3255,-6.1269,0;-5.4579,-5.6195,0;2.6038,-.4989,0;3.4735,1.0079,0;-2.5,-3.0415,0;-.8704,-3.637,0;-2.845,-3.9856,0;-1.2154,-4.5811,0;-1.5144,-2.8719,0;-3.7229,-5.6303,0;.0014,-1.9974,0;2.6012,1.5123,0;3.4748,.0023,0;-2.2045,-4.7602,0;2.6037,-1.4989,0;4.3394,1.5082,0;.8676,-1.4977,0;-7.1929,-5.6292,0;-5.4575,-4.6195,0;-5.4586,-8.1299,0;-.4337,1.2543,0;-4.1582,-7.3834,0;.8679,2.0135,0;-.4326,-.2506,0;-6.7585,-7.3826,0;-2.4984,-2.5415,0;-2.9922,-2.9535,0;-.4375,-3.8871,0;-.5492,-3.2537,0;-3.2772,-3.7342,0;-3.1684,-4.3669,0;-1.2141,-5.0811,0;-.723,-4.6676,0;-1.6844,-2.4017,0;-3.4743,-6.0641,0;-3.9714,-5.1964,0;.2513,-2.4305,0;-.2485,-1.5643,0;3.0367,-1.7489,0;2.1707,-1.7489,0;4.3392,2.0082,0;4.7725,1.2583,0;-2.0331,-5.2299,0;
Duplicates	DB07643_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07643_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07643_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07643_p7.sdf