CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14889_p0 (12099)

Formula C₂₉H₂₉FN₄O

MW 468.57

InChIKey KPJDVVCDVBFRMU-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 5.9567

PSA 59.07

MR 137.355

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.70224

PM7_Total_Energy_ev -5457.92241

PM7_Electronic_Energy_ev -50337.20801

PM7_Dipole_Debye 2.94795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.495

PM7_LUMO_Energy_ev -0.891

PM7_COSMO_Area_square_ang 483.44

PM7_COSMO_Volue_cubic_ang 579.73

PM7_Electron_Affinity_ev 0.891

PM7_Ionization_Energy_ev 8.495

PM7_Energy_Gap_ev 7.604

PM7_Global_Hardness_ev 3.802

PM7_Global_Softness_ev 0.2630194634402946

PM7_Chemical_Potential_ev -4.693

PM7_Electronigativity_ev 4.693

PM7_Back_Donation_Energy_ev -0.9505

PM7_Electrophilicity_ev 2.8964030773277223

OPENEYE_Name (6~{R})-6-(2-fluorophenyl)-~{N}-[3-[2-(2-methoxyethylamino)ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine

SMILES c1ccc2c(c1)-c3c(cnc(n3)Nc4cccc(c4)CCNCCOC)CC2c5ccccc5F

Canonical_SMILES COCCNCCc1cccc(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)/f/h33H

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)/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:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.5086,-.8754,0;;-3.4263,4.8138,0;-2.662,5.4587,0;-7.5675,-2.56,0;-1.5202,-.8698,0;-.5031,.8809,0;-3.2557,3.8284,0;-8.0593,-1.6892,0;-6.5623,-2.5665,0;-1.7175,5.1147,0;-6.5509,-.8316,0;-4.5316,.8935,0;-2.0212,.0035,0;-1.5126,.8788,0;-2.3111,3.4844,0;-3.5316,.888,0;-7.5561,-.825,0;-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;-7.0252,5.2345,0;-8.0517,.0436,0;-8.5473,.9121,0;-8.5385,2.6441,0;-8.0341,3.5076,0;-5.0414,.0275,0;-3.5356,-.8539,0;-5.049,-1.7089,0;-9.0429,1.7807,0;-7.5297,4.3711,0;-.5976,3.7837,0;-.2604,-1.3094,0;.5,-.0019,0;-3.8961,4.9848,0;-2.7495,5.951,0;-7.8209,-2.991,0;-1.772,-1.3018,0;-.2525,1.3136,0;-3.6392,3.5076,0;-8.5593,-1.686,0;-6.3164,-3.0019,0;-1.3353,5.4372,0;-6.2994,-.3995,0;-4.7786,1.3282,0;-3.4903,1.9339,0;-2.9331,2.2532,0;-1.5419,1.9286,0;-7.457,5.4868,0;-6.5935,4.9823,0;-6.773,5.6663,0;-7.6174,.2913,0;-8.486,-.2042,0;-8.113,1.1599,0;-8.9816,.6643,0;-8.1067,2.3919,0;-8.9702,2.8964,0;-8.4658,3.7598,0;-7.6023,3.2554,0;-4.8018,-2.1436,0;-9.5429,1.7832,0;

Duplicates DB14889_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14889_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14889_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14889_p0.sdf

Formula	C₂₉H₂₉FN₄O
MW	468.57
InChIKey	KPJDVVCDVBFRMU-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	5.9567
PSA	59.07
MR	137.355
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.70224
PM7_Total_Energy_ev	-5457.92241
PM7_Electronic_Energy_ev	-50337.20801
PM7_Dipole_Debye	2.94795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.495
PM7_LUMO_Energy_ev	-0.891
PM7_COSMO_Area_square_ang	483.44
PM7_COSMO_Volue_cubic_ang	579.73
PM7_Electron_Affinity_ev	0.891
PM7_Ionization_Energy_ev	8.495
PM7_Energy_Gap_ev	7.604
PM7_Global_Hardness_ev	3.802
PM7_Global_Softness_ev	0.2630194634402946
PM7_Chemical_Potential_ev	-4.693
PM7_Electronigativity_ev	4.693
PM7_Back_Donation_Energy_ev	-0.9505
PM7_Electrophilicity_ev	2.8964030773277223
OPENEYE_Name	(6~{R})-6-(2-fluorophenyl)-~{N}-[3-[2-(2-methoxyethylamino)ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILES	c1ccc2c(c1)-c3c(cnc(n3)Nc4cccc(c4)CCNCCOC)CC2c5ccccc5F
Canonical_SMILES	COCCNCCc1cccc(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)/f/h33H
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)/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:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.5086,-.8754,0;;-3.4263,4.8138,0;-2.662,5.4587,0;-7.5675,-2.56,0;-1.5202,-.8698,0;-.5031,.8809,0;-3.2557,3.8284,0;-8.0593,-1.6892,0;-6.5623,-2.5665,0;-1.7175,5.1147,0;-6.5509,-.8316,0;-4.5316,.8935,0;-2.0212,.0035,0;-1.5126,.8788,0;-2.3111,3.4844,0;-3.5316,.888,0;-7.5561,-.825,0;-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;-7.0252,5.2345,0;-8.0517,.0436,0;-8.5473,.9121,0;-8.5385,2.6441,0;-8.0341,3.5076,0;-5.0414,.0275,0;-3.5356,-.8539,0;-5.049,-1.7089,0;-9.0429,1.7807,0;-7.5297,4.3711,0;-.5976,3.7837,0;-.2604,-1.3094,0;.5,-.0019,0;-3.8961,4.9848,0;-2.7495,5.951,0;-7.8209,-2.991,0;-1.772,-1.3018,0;-.2525,1.3136,0;-3.6392,3.5076,0;-8.5593,-1.686,0;-6.3164,-3.0019,0;-1.3353,5.4372,0;-6.2994,-.3995,0;-4.7786,1.3282,0;-3.4903,1.9339,0;-2.9331,2.2532,0;-1.5419,1.9286,0;-7.457,5.4868,0;-6.5935,4.9823,0;-6.773,5.6663,0;-7.6174,.2913,0;-8.486,-.2042,0;-8.113,1.1599,0;-8.9816,.6643,0;-8.1067,2.3919,0;-8.9702,2.8964,0;-8.4658,3.7598,0;-7.6023,3.2554,0;-4.8018,-2.1436,0;-9.5429,1.7832,0;
Duplicates	DB14889_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14889_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14889_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14889_p0.sdf