CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15039_p7 (12198)

Formula C₂₉H₂₇FN₇O

MW 508.58

InChIKey BBIPVJCGIASXJB-IGSJBHMZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 38

Number_Rings 7

Number_Bonds 71

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.14

logP 4.2602

PSA 93.52

MR 148.897

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 221.16054

PM7_Total_Energy_ev -5982.42303

PM7_Electronic_Energy_ev -58359.25565

PM7_Dipole_Debye 13.40818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.221

PM7_LUMO_Energy_ev -3.848

PM7_COSMO_Area_square_ang 484.11

PM7_COSMO_Volue_cubic_ang 596.09

PM7_Electron_Affinity_ev 3.848

PM7_Ionization_Energy_ev 11.221

PM7_Energy_Gap_ev 7.373

PM7_Global_Hardness_ev 3.6865

PM7_Global_Softness_ev 0.27126000271260003

PM7_Chemical_Potential_ev -7.5345

PM7_Electronigativity_ev 7.5345

PM7_Back_Donation_Energy_ev -0.921625

PM7_Electrophilicity_ev 7.699537535602875

OPENEYE_Name (11~{R},15~{S})-5-anilino-4-[[4-(6-fluoro-2-pyridyl)phenyl]methyl]-8-methyl-1,3,4,8-tetraza-10-azoniatetracyclo[7.6.0.0^{2,6}.0^{11,15}]pentadeca-2,5,9-trien-7-one

SMILES c1ccc(cc1)Nc2c3c(nn2Cc4ccc(cc4)c5cccc(n5)F)N6C(=[NH+]C7C6CCC7)N(C3=O)C

Canonical_SMILES Fc1cccc(n1)c1ccc(cc1)Cn1nc2c(c1Nc1ccccc1)c(=O)n(c1=[NH][C@H]3[C@@H](n21)CCC3)C

InChI 1/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3/p+1/fC29H27FN7O/h33H/q+1

InChI_3D 1S/C29H27FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23,31,33H,5,10-11,17H2,1H3/t22-,23+/m1/s1

AuxInfo 1/1/N:28,1,2,3,23,4,9,10,11,24,25,12,7,8,5,6,29,15,13,16,17,26,27,19,14,20,18,21,22,38,36,30,32,31,35,33,34,37/E:(3,4)(7,8)(13,14)(15,16)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s6;s2;d3;d4;s4;s5d6;;s7d8;d9s10;s11s13;s14;d12;d14;s14;;;s23;s23;s24;s25s26;;s15;d17s19;d18;d22s26;s20s29s31;s18s22s27;s21s22s28;s16s20;d21;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s36;s32;/rC:-10.058,.7003,0;-9.8559,1.6796,0;-9.3148,.0311,0;;-1.735,3.0002,0;-2.5981,1.4951,0;-2.6071,3.5002,0;-3.4701,1.9951,0;-8.9008,1.9931,0;-8.3598,.3446,0;-.8675,.4975,0;.8675,.4975,0;-1.735,2.0001,0;-6.7977,4.3268,0;-3.479,3.0002,0;-8.1479,1.3271,0;-.8675,1.5027,0;-6.3002,5.1943,0;.8675,1.5027,0;-6.1263,3.5857,0;-7.7977,4.3239,0;-7.8028,6.0559,0;-6.0011,8.5511,0;-7.0011,8.5482,0;-5.6893,7.601,0;-7.3073,7.5962,0;-6.4966,7.0108,0;-9.3002,5.1855,0;-4.3465,3.4976,0;0,2.0104,0;-5.3215,4.9893,0;-8.1146,7.0061,0;-5.214,3.9951,0;-6.8028,6.0589,0;-8.3002,5.1884,0;-6.4851,1.8728,0;-8.2951,3.4564,0;1.735,2.0001,0;-10.5331,.5443,0;-10.2289,2.0126,0;-9.4181,-.4581,0;0,-.5,0;-1.3024,3.2508,0;-2.5959,.9951,0;-2.6071,4.0002,0;-3.9016,1.7425,0;-8.7997,2.4828,0;-7.9882,.01,0;-1.3001,.2469,0;1.3001,.2469,0;-5.5123,8.6565,0;-6.0548,9.0482,0;-6.9503,9.0456,0;-7.4905,8.6507,0;-5.438,7.1687,0;-5.2331,7.8057,0;-7.7127,7.8889,0;-6.0912,6.7181,0;-9.3017,5.6855,0;-9.2987,4.6855,0;-9.8002,5.184,0;-4.0978,3.9314,0;-4.5952,3.0639,0;-6.1126,1.5394,0;-8.5906,7.1592,0;

Duplicates DB15039_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15039_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15039_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15039_p7.sdf

Formula	C₂₉H₂₇FN₇O
MW	508.58
InChIKey	BBIPVJCGIASXJB-IGSJBHMZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	38
Number_Rings	7
Number_Bonds	71
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.14
logP	4.2602
PSA	93.52
MR	148.897
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	221.16054
PM7_Total_Energy_ev	-5982.42303
PM7_Electronic_Energy_ev	-58359.25565
PM7_Dipole_Debye	13.40818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.221
PM7_LUMO_Energy_ev	-3.848
PM7_COSMO_Area_square_ang	484.11
PM7_COSMO_Volue_cubic_ang	596.09
PM7_Electron_Affinity_ev	3.848
PM7_Ionization_Energy_ev	11.221
PM7_Energy_Gap_ev	7.373
PM7_Global_Hardness_ev	3.6865
PM7_Global_Softness_ev	0.27126000271260003
PM7_Chemical_Potential_ev	-7.5345
PM7_Electronigativity_ev	7.5345
PM7_Back_Donation_Energy_ev	-0.921625
PM7_Electrophilicity_ev	7.699537535602875
OPENEYE_Name	(11~{R},15~{S})-5-anilino-4-[[4-(6-fluoro-2-pyridyl)phenyl]methyl]-8-methyl-1,3,4,8-tetraza-10-azoniatetracyclo[7.6.0.0^{2,6}.0^{11,15}]pentadeca-2,5,9-trien-7-one
SMILES	c1ccc(cc1)Nc2c3c(nn2Cc4ccc(cc4)c5cccc(n5)F)N6C(=[NH+]C7C6CCC7)N(C3=O)C
Canonical_SMILES	Fc1cccc(n1)c1ccc(cc1)Cn1nc2c(c1Nc1ccccc1)c(=O)n(c1=[NH][C@H]3[C@@H](n21)CCC3)C
InChI	1/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3/p+1/fC29H27FN7O/h33H/q+1
InChI_3D	1S/C29H27FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23,31,33H,5,10-11,17H2,1H3/t22-,23+/m1/s1
AuxInfo	1/1/N:28,1,2,3,23,4,9,10,11,24,25,12,7,8,5,6,29,15,13,16,17,26,27,19,14,20,18,21,22,38,36,30,32,31,35,33,34,37/E:(3,4)(7,8)(13,14)(15,16)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s6;s2;d3;d4;s4;s5d6;;s7d8;d9s10;s11s13;s14;d12;d14;s14;;;s23;s23;s24;s25s26;;s15;d17s19;d18;d22s26;s20s29s31;s18s22s27;s21s22s28;s16s20;d21;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s36;s32;/rC:-10.058,.7003,0;-9.8559,1.6796,0;-9.3148,.0311,0;;-1.735,3.0002,0;-2.5981,1.4951,0;-2.6071,3.5002,0;-3.4701,1.9951,0;-8.9008,1.9931,0;-8.3598,.3446,0;-.8675,.4975,0;.8675,.4975,0;-1.735,2.0001,0;-6.7977,4.3268,0;-3.479,3.0002,0;-8.1479,1.3271,0;-.8675,1.5027,0;-6.3002,5.1943,0;.8675,1.5027,0;-6.1263,3.5857,0;-7.7977,4.3239,0;-7.8028,6.0559,0;-6.0011,8.5511,0;-7.0011,8.5482,0;-5.6893,7.601,0;-7.3073,7.5962,0;-6.4966,7.0108,0;-9.3002,5.1855,0;-4.3465,3.4976,0;0,2.0104,0;-5.3215,4.9893,0;-8.1146,7.0061,0;-5.214,3.9951,0;-6.8028,6.0589,0;-8.3002,5.1884,0;-6.4851,1.8728,0;-8.2951,3.4564,0;1.735,2.0001,0;-10.5331,.5443,0;-10.2289,2.0126,0;-9.4181,-.4581,0;0,-.5,0;-1.3024,3.2508,0;-2.5959,.9951,0;-2.6071,4.0002,0;-3.9016,1.7425,0;-8.7997,2.4828,0;-7.9882,.01,0;-1.3001,.2469,0;1.3001,.2469,0;-5.5123,8.6565,0;-6.0548,9.0482,0;-6.9503,9.0456,0;-7.4905,8.6507,0;-5.438,7.1687,0;-5.2331,7.8057,0;-7.7127,7.8889,0;-6.0912,6.7181,0;-9.3017,5.6855,0;-9.2987,4.6855,0;-9.8002,5.184,0;-4.0978,3.9314,0;-4.5952,3.0639,0;-6.1126,1.5394,0;-8.5906,7.1592,0;
Duplicates	DB15039_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15039_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15039_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15039_p7.sdf