CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15291 (12362)

Formula C₃₂H₃₀F₂N₄O₄

MW 572.61

InChIKey ZRYMMWAJAFUANM-FEQZQYQFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.37

logP 5.0993

PSA 123.11

MR 158.389

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.94537

PM7_Total_Energy_ev -7194.00541

PM7_Electronic_Energy_ev -71601.47208

PM7_Dipole_Debye 4.24874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.266

PM7_LUMO_Energy_ev -1.12

PM7_COSMO_Area_square_ang 512.85

PM7_COSMO_Volue_cubic_ang 651.94

PM7_Electron_Affinity_ev 1.12

PM7_Ionization_Energy_ev 8.266

PM7_Energy_Gap_ev 7.146

PM7_Global_Hardness_ev 3.573

PM7_Global_Softness_ev 0.279876854184159

PM7_Chemical_Potential_ev -4.693

PM7_Electronigativity_ev 4.693

PM7_Back_Donation_Energy_ev -0.89325

PM7_Electrophilicity_ev 3.0820387629443045

OPENEYE_Name (7~{S})-3-fluoro-4-[3-(8-fluoro-1-methyl-2,4-dioxo-quinazolin-3-yl)-2-methyl-phenyl]-7-(1-hydroxy-1-methyl-ethyl)-6,7,8,9-tetrahydro-5~{H}-carbazole-1-carboxamide

SMILES c1cc(c(c(c1)n2c(=O)c3cccc(c3n(c2=O)C)F)C)c4c5c6c([nH]c5c(cc4F)C(=O)N)CC(CC6)C(C)(C)O

Canonical_SMILES Fc1cc(C(=O)N)c2c(c1c1cccc(c1C)n1c(=O)c3cccc(c3n(c1=O)C)F)c1CC[C@@H](Cc1[nH]2)C(O)(C)C

InChI 1/C32H30F2N4O4/c1-15-17(7-6-10-24(15)38-30(40)19-8-5-9-21(33)28(19)37(4)31(38)41)25-22(34)14-20(29(35)39)27-26(25)18-12-11-16(32(2,3)42)13-23(18)36-27/h5-10,14,16,36,42H,11-13H2,1-4H3,(H2,35,39)/f/h35H2

InChI_3D 1S/C32H30F2N4O4/c1-15-17(7-6-10-24(15)38-30(40)19-8-5-9-21(33)28(19)37(4)31(38)41)25-22(34)14-20(29(35)39)27-26(25)18-12-11-16(32(2,3)42)13-23(18)36-27/h5-10,14,16,36,42H,11-13H2,1-4H3,(H2,35,39)/t16-/m0/s1

AuxInfo 1/1/N:28,29,30,31,2,1,3,4,6,5,26,24,25,7,14,27,9,13,11,12,18,19,20,16,10,8,15,17,23,21,22,32,41,42,36,33,35,34,39,37,38,40/E:(2,3)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3;s8s9;s4;d7;s8;d9;d8s12;d5s14;d11;d6s17;s7d10;d13;s11;;s12;s13;s20;s24;s25s26;s14;;;;s27s29s30;s15s20;s16s21s22;s17s22s31;s23;d21;d22;d23;s32;s18;s19;s1;s2;s3;s4;s5;s6;s7;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s33;s36;s36;s40;/rC:3.1141,-4.0045,0;-.4436,-9.2416,0;2.804,-3.0537,0;.225,-8.4973,0;2.4401,-4.7502,0;-1.4269,-9.0308,0;;1.9631,-.4291,0;1.8269,-2.8411,0;1.2916,-1.175,0;-.0794,-7.5431,0;.6786,.7423,0;2.9631,-.4326,0;1.1529,-3.5869,0;1.6566,.5296,0;1.4561,-4.5452,0;-1.0629,-7.3335,0;-1.7415,-8.0757,0;.3065,-.9587,0;3.2835,.528,0;.5901,-6.8003,0;-.7009,-5.634,0;.3754,1.6952,0;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;4.9434,-.0258,0;.1757,-3.3743,0;5.2511,1.9661,0;6.8158,.7204,0;-2.3553,-6.1741,0;6.0334,1.3433,0;2.4666,1.122,0;.2827,-5.8435,0;-1.3769,-6.3811,0;-.6014,1.9091,0;1.5679,-7.01,0;-1.0085,-4.6825,0;1.0491,2.4343,0;6.6563,2.1256,0;-2.7193,-7.866,0;-.3669,-1.698,0;3.6031,-4.1086,0;-.2892,-9.7172,0;3.1393,-2.6828,0;.7138,-8.6023,0;2.5951,-5.2256,0;-1.761,-9.4027,0;-.4884,.107,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.1174,-1.0602,0;4.6355,-1.4861,0;5.3829,-.2643,0;.0694,-3.8628,0;.282,-2.8857,0;-.3128,-3.268,0;4.9397,1.575,0;5.5626,2.3573,0;4.86,2.2776,0;7.1272,1.1115,0;6.5043,.3292,0;7.2069,.4089,0;-2.4588,-6.6633,0;-2.2518,-5.685,0;-2.8444,-6.0706,0;2.4659,1.622,0;-.9383,1.5396,0;-.753,2.3856,0;6.4733,2.5909,0;

Duplicates DB15291

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15291.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15291.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15291.sdf

Formula	C₃₂H₃₀F₂N₄O₄
MW	572.61
InChIKey	ZRYMMWAJAFUANM-FEQZQYQFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.37
logP	5.0993
PSA	123.11
MR	158.389
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.94537
PM7_Total_Energy_ev	-7194.00541
PM7_Electronic_Energy_ev	-71601.47208
PM7_Dipole_Debye	4.24874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.266
PM7_LUMO_Energy_ev	-1.12
PM7_COSMO_Area_square_ang	512.85
PM7_COSMO_Volue_cubic_ang	651.94
PM7_Electron_Affinity_ev	1.12
PM7_Ionization_Energy_ev	8.266
PM7_Energy_Gap_ev	7.146
PM7_Global_Hardness_ev	3.573
PM7_Global_Softness_ev	0.279876854184159
PM7_Chemical_Potential_ev	-4.693
PM7_Electronigativity_ev	4.693
PM7_Back_Donation_Energy_ev	-0.89325
PM7_Electrophilicity_ev	3.0820387629443045
OPENEYE_Name	(7~{S})-3-fluoro-4-[3-(8-fluoro-1-methyl-2,4-dioxo-quinazolin-3-yl)-2-methyl-phenyl]-7-(1-hydroxy-1-methyl-ethyl)-6,7,8,9-tetrahydro-5~{H}-carbazole-1-carboxamide
SMILES	c1cc(c(c(c1)n2c(=O)c3cccc(c3n(c2=O)C)F)C)c4c5c6c([nH]c5c(cc4F)C(=O)N)CC(CC6)C(C)(C)O
Canonical_SMILES	Fc1cc(C(=O)N)c2c(c1c1cccc(c1C)n1c(=O)c3cccc(c3n(c1=O)C)F)c1CC[C@@H](Cc1[nH]2)C(O)(C)C
InChI	1/C32H30F2N4O4/c1-15-17(7-6-10-24(15)38-30(40)19-8-5-9-21(33)28(19)37(4)31(38)41)25-22(34)14-20(29(35)39)27-26(25)18-12-11-16(32(2,3)42)13-23(18)36-27/h5-10,14,16,36,42H,11-13H2,1-4H3,(H2,35,39)/f/h35H2
InChI_3D	1S/C32H30F2N4O4/c1-15-17(7-6-10-24(15)38-30(40)19-8-5-9-21(33)28(19)37(4)31(38)41)25-22(34)14-20(29(35)39)27-26(25)18-12-11-16(32(2,3)42)13-23(18)36-27/h5-10,14,16,36,42H,11-13H2,1-4H3,(H2,35,39)/t16-/m0/s1
AuxInfo	1/1/N:28,29,30,31,2,1,3,4,6,5,26,24,25,7,14,27,9,13,11,12,18,19,20,16,10,8,15,17,23,21,22,32,41,42,36,33,35,34,39,37,38,40/E:(2,3)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3;s8s9;s4;d7;s8;d9;d8s12;d5s14;d11;d6s17;s7d10;d13;s11;;s12;s13;s20;s24;s25s26;s14;;;;s27s29s30;s15s20;s16s21s22;s17s22s31;s23;d21;d22;d23;s32;s18;s19;s1;s2;s3;s4;s5;s6;s7;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s33;s36;s36;s40;/rC:3.1141,-4.0045,0;-.4436,-9.2416,0;2.804,-3.0537,0;.225,-8.4973,0;2.4401,-4.7502,0;-1.4269,-9.0308,0;;1.9631,-.4291,0;1.8269,-2.8411,0;1.2916,-1.175,0;-.0794,-7.5431,0;.6786,.7423,0;2.9631,-.4326,0;1.1529,-3.5869,0;1.6566,.5296,0;1.4561,-4.5452,0;-1.0629,-7.3335,0;-1.7415,-8.0757,0;.3065,-.9587,0;3.2835,.528,0;.5901,-6.8003,0;-.7009,-5.634,0;.3754,1.6952,0;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;4.9434,-.0258,0;.1757,-3.3743,0;5.2511,1.9661,0;6.8158,.7204,0;-2.3553,-6.1741,0;6.0334,1.3433,0;2.4666,1.122,0;.2827,-5.8435,0;-1.3769,-6.3811,0;-.6014,1.9091,0;1.5679,-7.01,0;-1.0085,-4.6825,0;1.0491,2.4343,0;6.6563,2.1256,0;-2.7193,-7.866,0;-.3669,-1.698,0;3.6031,-4.1086,0;-.2892,-9.7172,0;3.1393,-2.6828,0;.7138,-8.6023,0;2.5951,-5.2256,0;-1.761,-9.4027,0;-.4884,.107,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.1174,-1.0602,0;4.6355,-1.4861,0;5.3829,-.2643,0;.0694,-3.8628,0;.282,-2.8857,0;-.3128,-3.268,0;4.9397,1.575,0;5.5626,2.3573,0;4.86,2.2776,0;7.1272,1.1115,0;6.5043,.3292,0;7.2069,.4089,0;-2.4588,-6.6633,0;-2.2518,-5.685,0;-2.8444,-6.0706,0;2.4659,1.622,0;-.9383,1.5396,0;-.753,2.3856,0;6.4733,2.5909,0;
Duplicates	DB15291
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15291.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15291.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15291.sdf