CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15367_p7 (12421)

Formula C₃₀H₃₁FN₅O₃

MW 528.61

InChIKey YPCLDHGBEKZGEB-MGNZWQNTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.34

logP 5.9659

PSA 95.84

MR 153.536

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.03328

PM7_Total_Energy_ev -6376.98897

PM7_Electronic_Energy_ev -61786.16963

PM7_Dipole_Debye 30.90036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.618

PM7_LUMO_Energy_ev -4.318

PM7_COSMO_Area_square_ang 509.55

PM7_COSMO_Volue_cubic_ang 628.58

PM7_Electron_Affinity_ev 4.318

PM7_Ionization_Energy_ev 10.618

PM7_Energy_Gap_ev 6.3

PM7_Global_Hardness_ev 3.15

PM7_Global_Softness_ev 0.31746031746031744

PM7_Chemical_Potential_ev -7.468

PM7_Electronigativity_ev 7.468

PM7_Back_Donation_Energy_ev -0.7875

PM7_Electrophilicity_ev 8.852543492063493

OPENEYE_Name [5-[(~{E})-(3-fluoro-6~{H}-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-[(1~{R})-1-methyl-2-morpholin-4-ium-4-yl-ethyl]benzimidazol-2-yl]urea

SMILES c1ccc2c(c1)C(=Cc3ccc4c(c3)nc(n4C(C)C[NH+]5CCOCC5)NC(=O)N)c6ccc(cc6OC2)F

Canonical_SMILES NC(=O)Nc1nc2c(n1[C@@H](C[NH+]1CCOCC1)C)ccc(c2)/C=C/1c2ccccc2COc2c1ccc(c2)F

InChI 1/C30H30FN5O3/c1-19(17-35-10-12-38-13-11-35)36-27-9-6-20(15-26(27)33-30(36)34-29(32)37)14-25-23-5-3-2-4-21(23)18-39-28-16-22(31)7-8-24(25)28/h2-9,14-16,19H,10-13,17-18H2,1H3,(H3,32,33,34,37)/p+1/fC30H31FN5O3/h34-35H,32H2/q+1

InChI_3D 1S/C30H30FN5O3/c1-19(17-35-10-12-38-13-11-35)36-27-9-6-20(15-26(27)33-30(36)34-29(32)37)14-25-23-5-3-2-4-21(23)18-39-28-16-22(31)7-8-24(25)28/h2-9,14-16,19H,10-13,17-18H2,1H3,(H3,32,33,34,37)/p+1/b25-14+/t19-/m1/s1

AuxInfo 1/1/N:28,2,1,6,3,5,8,4,7,24,25,26,27,21,9,10,29,23,30,13,14,18,11,12,20,15,16,17,22,19,39,34,31,35,33,32,36,38,37/E:(10,11)(12,13)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d5;d4;;;d3;s4;s5d9;d6s11;s9;s7d15;s10d12;s8d10;;s11s12;s13w20;;s14;;;s24;s25;;;s28s29;s15d19;s16s19s30;s24s25s29;s22;s19s22;d22;s17s23;s26s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s30;s34;s34;s35;s33;/rC:-4.1185,-3.7,0;-4.3316,-4.6827,0;-3.1607,-3.3962,0;.1332,-3.3754,0;;-3.587,-5.3616,0;.868,.5079,0;1.1013,-3.6724,0;.868,-1.5037,0;.5899,-5.3444,0;-2.4203,-4.0684,0;-.5998,-4.067,0;0,-1.0058,0;-2.6335,-5.0512,0;1.736,-1.0071,0;1.736,0,0;-.3714,-5.0514,0;1.3297,-4.6568,0;3.2858,-.5036,0;-1.5119,-3.6329,0;-1.5143,-1.8829,0;4.7859,-1.3695,0;-2.0072,-5.8413,0;3.814,4.8767,0;4.7348,3.4062,0;4.666,5.4102,0;5.5867,3.9397,0;2.0518,1.5711,0;3.3119,2.2131,0;3.0029,1.262,0;2.6938,-1.3184,0;2.6938,.311,0;3.8527,3.8774,0;4.2859,-2.2356,0;4.2858,-.5035,0;5.7859,-1.3695,0;-1.0031,-5.8429,0;5.5567,4.9444,0;2.2859,-4.9495,0;-4.4882,-3.3634,0;-4.8079,-4.8347,0;-3.054,-2.9077,0;.0195,-2.8885,0;-.4337,.2487,0;-3.6924,-5.8504,0;.868,1.0079,0;1.467,-3.3314,0;.8677,-2.0037,0;.7022,-5.8316,0;-1.9477,-1.6335,0;-1.8969,-6.3289,0;-2.4582,-6.0571,0;3.3252,4.7713,0;3.6258,5.3399,0;5.0693,3.0346,0;4.4266,3.0125,0;4.3303,5.7808,0;4.9719,5.8057,0;6.0761,4.0422,0;5.7736,3.4759,0;1.8973,1.0956,0;2.2063,2.0466,0;1.5763,1.7256,0;2.8364,2.3676,0;3.7874,2.0586,0;3.4784,1.1075,0;4.5359,-2.6686,0;3.7859,-2.2356,0;4.5358,-.0705,0;3.3575,3.9461,0;

Duplicates DB15367_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15367_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15367_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15367_p7.sdf

Formula	C₃₀H₃₁FN₅O₃
MW	528.61
InChIKey	YPCLDHGBEKZGEB-MGNZWQNTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.34
logP	5.9659
PSA	95.84
MR	153.536
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.03328
PM7_Total_Energy_ev	-6376.98897
PM7_Electronic_Energy_ev	-61786.16963
PM7_Dipole_Debye	30.90036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.618
PM7_LUMO_Energy_ev	-4.318
PM7_COSMO_Area_square_ang	509.55
PM7_COSMO_Volue_cubic_ang	628.58
PM7_Electron_Affinity_ev	4.318
PM7_Ionization_Energy_ev	10.618
PM7_Energy_Gap_ev	6.3
PM7_Global_Hardness_ev	3.15
PM7_Global_Softness_ev	0.31746031746031744
PM7_Chemical_Potential_ev	-7.468
PM7_Electronigativity_ev	7.468
PM7_Back_Donation_Energy_ev	-0.7875
PM7_Electrophilicity_ev	8.852543492063493
OPENEYE_Name	[5-[(~{E})-(3-fluoro-6~{H}-benzo[c][1]benzoxepin-11-ylidene)methyl]-1-[(1~{R})-1-methyl-2-morpholin-4-ium-4-yl-ethyl]benzimidazol-2-yl]urea
SMILES	c1ccc2c(c1)C(=Cc3ccc4c(c3)nc(n4C(C)C[NH+]5CCOCC5)NC(=O)N)c6ccc(cc6OC2)F
Canonical_SMILES	NC(=O)Nc1nc2c(n1[C@@H](C[NH+]1CCOCC1)C)ccc(c2)/C=C/1c2ccccc2COc2c1ccc(c2)F
InChI	1/C30H30FN5O3/c1-19(17-35-10-12-38-13-11-35)36-27-9-6-20(15-26(27)33-30(36)34-29(32)37)14-25-23-5-3-2-4-21(23)18-39-28-16-22(31)7-8-24(25)28/h2-9,14-16,19H,10-13,17-18H2,1H3,(H3,32,33,34,37)/p+1/fC30H31FN5O3/h34-35H,32H2/q+1
InChI_3D	1S/C30H30FN5O3/c1-19(17-35-10-12-38-13-11-35)36-27-9-6-20(15-26(27)33-30(36)34-29(32)37)14-25-23-5-3-2-4-21(23)18-39-28-16-22(31)7-8-24(25)28/h2-9,14-16,19H,10-13,17-18H2,1H3,(H3,32,33,34,37)/p+1/b25-14+/t19-/m1/s1
AuxInfo	1/1/N:28,2,1,6,3,5,8,4,7,24,25,26,27,21,9,10,29,23,30,13,14,18,11,12,20,15,16,17,22,19,39,34,31,35,33,32,36,38,37/E:(10,11)(12,13)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d5;d4;;;d3;s4;s5d9;d6s11;s9;s7d15;s10d12;s8d10;;s11s12;s13w20;;s14;;;s24;s25;;;s28s29;s15d19;s16s19s30;s24s25s29;s22;s19s22;d22;s17s23;s26s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s30;s34;s34;s35;s33;/rC:-4.1185,-3.7,0;-4.3316,-4.6827,0;-3.1607,-3.3962,0;.1332,-3.3754,0;;-3.587,-5.3616,0;.868,.5079,0;1.1013,-3.6724,0;.868,-1.5037,0;.5899,-5.3444,0;-2.4203,-4.0684,0;-.5998,-4.067,0;0,-1.0058,0;-2.6335,-5.0512,0;1.736,-1.0071,0;1.736,0,0;-.3714,-5.0514,0;1.3297,-4.6568,0;3.2858,-.5036,0;-1.5119,-3.6329,0;-1.5143,-1.8829,0;4.7859,-1.3695,0;-2.0072,-5.8413,0;3.814,4.8767,0;4.7348,3.4062,0;4.666,5.4102,0;5.5867,3.9397,0;2.0518,1.5711,0;3.3119,2.2131,0;3.0029,1.262,0;2.6938,-1.3184,0;2.6938,.311,0;3.8527,3.8774,0;4.2859,-2.2356,0;4.2858,-.5035,0;5.7859,-1.3695,0;-1.0031,-5.8429,0;5.5567,4.9444,0;2.2859,-4.9495,0;-4.4882,-3.3634,0;-4.8079,-4.8347,0;-3.054,-2.9077,0;.0195,-2.8885,0;-.4337,.2487,0;-3.6924,-5.8504,0;.868,1.0079,0;1.467,-3.3314,0;.8677,-2.0037,0;.7022,-5.8316,0;-1.9477,-1.6335,0;-1.8969,-6.3289,0;-2.4582,-6.0571,0;3.3252,4.7713,0;3.6258,5.3399,0;5.0693,3.0346,0;4.4266,3.0125,0;4.3303,5.7808,0;4.9719,5.8057,0;6.0761,4.0422,0;5.7736,3.4759,0;1.8973,1.0956,0;2.2063,2.0466,0;1.5763,1.7256,0;2.8364,2.3676,0;3.7874,2.0586,0;3.4784,1.1075,0;4.5359,-2.6686,0;3.7859,-2.2356,0;4.5358,-.0705,0;3.3575,3.9461,0;
Duplicates	DB15367_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15367_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15367_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15367_p7.sdf