CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14889_p7 (12100)

Formula C₂₉H₃₀FN₄O

MW 469.58

InChIKey KPJDVVCDVBFRMU-MFXMPIPWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 4.5396

PSA 63.65

MR 138.613

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.09292

PM7_Total_Energy_ev -5465.05943

PM7_Electronic_Energy_ev -51131.98428

PM7_Dipole_Debye 20.21229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.804

PM7_LUMO_Energy_ev -3.832

PM7_COSMO_Area_square_ang 486.06

PM7_COSMO_Volue_cubic_ang 584.34

PM7_Electron_Affinity_ev 3.832

PM7_Ionization_Energy_ev 10.804

PM7_Energy_Gap_ev 6.972

PM7_Global_Hardness_ev 3.486

PM7_Global_Softness_ev 0.2868617326448652

PM7_Chemical_Potential_ev -7.318

PM7_Electronigativity_ev 7.318

PM7_Back_Donation_Energy_ev -0.8715

PM7_Electrophilicity_ev 7.681170969592657

OPENEYE_Name 2-[3-[[(6~{R})-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl-(2-methoxyethyl)ammonium

SMILES c1ccc2c(c1)-c3c(cnc(n3)Nc4cccc(c4)CC[NH2+]CCOC)CC2c5ccccc5F

Canonical_SMILES COCC[NH2+]CCc1cccc(c1)Nc1ncc2c(n1)c1ccccc1[C@@H](C2)c1ccccc1F

InChI 1/C29H29FN4O/c1-35-16-15-31-14-13-20-7-6-8-22(17-20)33-29-32-19-21-18-26(24-10-4-5-12-27(24)30)23-9-2-3-11-25(23)28(21)34-29/h2-12,17,19,26,31H,13-16,18H2,1H3,(H,32,33,34)/p+1/fC29H30FN4O/h31,33H/q+1

InChI_3D 1S/C29H29FN4O/c1-35-16-15-31-14-13-20-7-6-8-22(17-20)33-29-32-19-21-18-26(24-10-4-5-12-27(24)30)23-9-2-3-11-25(23)28(21)34-29/h2-12,17,19,26,31H,13-16,18H2,1H3,(H,32,33,34)/p+1/t26-/m1/s1

AuxInfo 1/1/N:25,2,1,3,4,5,9,10,7,8,6,11,26,27,28,29,12,23,13,18,17,19,15,16,14,24,20,21,22,35,33,30,32,31,34/F:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;;;d6;d7s14;d8;d13;s9d12;d10s12;d11s16;s14s17;;s17;s15s16s23;;s18;s26;;s28;s13d22;d21s22;s19s22;s27s28;s25s29;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;s33;s33;/rC:-.5086,-.8754,0;;-3.4263,4.8138,0;-2.662,5.4587,0;-7.5561,-.825,0;-1.5202,-.8698,0;-.5031,.8809,0;-3.2557,3.8284,0;-8.0593,-1.6892,0;-6.5509,-.8316,0;-1.7175,5.1147,0;-6.5623,-2.5665,0;-4.5316,.8935,0;-2.0212,.0035,0;-1.5126,.8788,0;-2.3111,3.4844,0;-3.5316,.888,0;-7.5675,-2.56,0;-6.0489,-1.7024,0;-1.5372,4.1259,0;-3.0336,.0142,0;-4.5433,-.8462,0;-3.0211,1.761,0;-2.0126,1.7601,0;-11.1158,-8.594,0;-8.0744,-3.422,0;-8.5813,-4.284,0;-9.5951,-6.008,0;-10.102,-6.87,0;-5.0414,.0275,0;-3.5356,-.8539,0;-5.049,-1.7089,0;-9.0882,-5.146,0;-10.6089,-7.732,0;-.5976,3.7837,0;-.2604,-1.3094,0;.5,-.0019,0;-3.8961,4.9848,0;-2.7495,5.951,0;-7.8039,-.3907,0;-1.772,-1.3018,0;-.2525,1.3136,0;-3.6392,3.5076,0;-8.5593,-1.686,0;-6.2994,-.3995,0;-1.3353,5.4372,0;-6.3164,-3.0019,0;-4.7786,1.3282,0;-3.4903,1.9339,0;-2.9331,2.2532,0;-1.5419,1.9286,0;-10.6848,-8.8474,0;-11.5468,-8.3405,0;-11.3693,-9.025,0;-7.6434,-3.6754,0;-8.5054,-3.1685,0;-8.1503,-4.5374,0;-9.0123,-4.0305,0;-10.0261,-5.7545,0;-9.1641,-6.2614,0;-9.671,-7.1234,0;-10.533,-6.6165,0;-4.8018,-2.1436,0;-8.6572,-5.3994,0;-9.5192,-4.8925,0;

Duplicates DB14889_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14889_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14889_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14889_p7.sdf

Formula	C₂₉H₃₀FN₄O
MW	469.58
InChIKey	KPJDVVCDVBFRMU-MFXMPIPWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	4.5396
PSA	63.65
MR	138.613
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.09292
PM7_Total_Energy_ev	-5465.05943
PM7_Electronic_Energy_ev	-51131.98428
PM7_Dipole_Debye	20.21229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.804
PM7_LUMO_Energy_ev	-3.832
PM7_COSMO_Area_square_ang	486.06
PM7_COSMO_Volue_cubic_ang	584.34
PM7_Electron_Affinity_ev	3.832
PM7_Ionization_Energy_ev	10.804
PM7_Energy_Gap_ev	6.972
PM7_Global_Hardness_ev	3.486
PM7_Global_Softness_ev	0.2868617326448652
PM7_Chemical_Potential_ev	-7.318
PM7_Electronigativity_ev	7.318
PM7_Back_Donation_Energy_ev	-0.8715
PM7_Electrophilicity_ev	7.681170969592657
OPENEYE_Name	2-[3-[[(6~{R})-6-(2-fluorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]phenyl]ethyl-(2-methoxyethyl)ammonium
SMILES	c1ccc2c(c1)-c3c(cnc(n3)Nc4cccc(c4)CC[NH2+]CCOC)CC2c5ccccc5F
Canonical_SMILES	COCC[NH2+]CCc1cccc(c1)Nc1ncc2c(n1)c1ccccc1[C@@H](C2)c1ccccc1F
InChI	1/C29H29FN4O/c1-35-16-15-31-14-13-20-7-6-8-22(17-20)33-29-32-19-21-18-26(24-10-4-5-12-27(24)30)23-9-2-3-11-25(23)28(21)34-29/h2-12,17,19,26,31H,13-16,18H2,1H3,(H,32,33,34)/p+1/fC29H30FN4O/h31,33H/q+1
InChI_3D	1S/C29H29FN4O/c1-35-16-15-31-14-13-20-7-6-8-22(17-20)33-29-32-19-21-18-26(24-10-4-5-12-27(24)30)23-9-2-3-11-25(23)28(21)34-29/h2-12,17,19,26,31H,13-16,18H2,1H3,(H,32,33,34)/p+1/t26-/m1/s1
AuxInfo	1/1/N:25,2,1,3,4,5,9,10,7,8,6,11,26,27,28,29,12,23,13,18,17,19,15,16,14,24,20,21,22,35,33,30,32,31,34/F:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;;;d6;d7s14;d8;d13;s9d12;d10s12;d11s16;s14s17;;s17;s15s16s23;;s18;s26;;s28;s13d22;d21s22;s19s22;s27s28;s25s29;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;s33;s33;/rC:-.5086,-.8754,0;;-3.4263,4.8138,0;-2.662,5.4587,0;-7.5561,-.825,0;-1.5202,-.8698,0;-.5031,.8809,0;-3.2557,3.8284,0;-8.0593,-1.6892,0;-6.5509,-.8316,0;-1.7175,5.1147,0;-6.5623,-2.5665,0;-4.5316,.8935,0;-2.0212,.0035,0;-1.5126,.8788,0;-2.3111,3.4844,0;-3.5316,.888,0;-7.5675,-2.56,0;-6.0489,-1.7024,0;-1.5372,4.1259,0;-3.0336,.0142,0;-4.5433,-.8462,0;-3.0211,1.761,0;-2.0126,1.7601,0;-11.1158,-8.594,0;-8.0744,-3.422,0;-8.5813,-4.284,0;-9.5951,-6.008,0;-10.102,-6.87,0;-5.0414,.0275,0;-3.5356,-.8539,0;-5.049,-1.7089,0;-9.0882,-5.146,0;-10.6089,-7.732,0;-.5976,3.7837,0;-.2604,-1.3094,0;.5,-.0019,0;-3.8961,4.9848,0;-2.7495,5.951,0;-7.8039,-.3907,0;-1.772,-1.3018,0;-.2525,1.3136,0;-3.6392,3.5076,0;-8.5593,-1.686,0;-6.2994,-.3995,0;-1.3353,5.4372,0;-6.3164,-3.0019,0;-4.7786,1.3282,0;-3.4903,1.9339,0;-2.9331,2.2532,0;-1.5419,1.9286,0;-10.6848,-8.8474,0;-11.5468,-8.3405,0;-11.3693,-9.025,0;-7.6434,-3.6754,0;-8.5054,-3.1685,0;-8.1503,-4.5374,0;-9.0123,-4.0305,0;-10.0261,-5.7545,0;-9.1641,-6.2614,0;-9.671,-7.1234,0;-10.533,-6.6165,0;-4.8018,-2.1436,0;-8.6572,-5.3994,0;-9.5192,-4.8925,0;
Duplicates	DB14889_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14889_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14889_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14889_p7.sdf