CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104839_p7 (5038)

Formula C₃₇H₄₂FN₄O₃

MW 609.76

InChIKey VSJPOGSOFYKAOZ-KLXDLPKKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 87

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 92

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.55

logP 6.9691

PSA 82.95

MR 183.594

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.85318

PM7_Total_Energy_ev -7202.30014

PM7_Electronic_Energy_ev -73062.24351

PM7_Dipole_Debye 43.6386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.25

PM7_LUMO_Energy_ev -3.461

PM7_COSMO_Area_square_ang 611.71

PM7_COSMO_Volue_cubic_ang 740.35

PM7_Electron_Affinity_ev 3.461

PM7_Ionization_Energy_ev 10.25

PM7_Energy_Gap_ev 6.789

PM7_Global_Hardness_ev 3.3945

PM7_Global_Softness_ev 0.29459419649432905

PM7_Chemical_Potential_ev -6.8555

PM7_Electronigativity_ev 6.8555

PM7_Back_Donation_Energy_ev -0.848625

PM7_Electrophilicity_ev 6.922651384592723

OPENEYE_Name (4~{R})-1-[4-[(5-fluoro-2-methyl-benzoyl)amino]benzoyl]-~{N}-(2-piperidin-1-ium-1-ylethyl)spiro[3,5-dihydro-2~{H}-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide

SMILES c1ccc2c(c1)CC3(C=C(CC3)C(=O)NCC[NH+]4CCCCC4)CCN2C(=O)c5ccc(cc5)NC(=O)c6cc(ccc6C)F

Canonical_SMILES Fc1ccc(c(c1)C(=O)Nc1ccc(cc1)C(=O)N1CC[C@]2(Cc3c1cccc3)CCC(=C2)C(=O)NCC[NH+]1CCCCC1)C

InChI 1/C37H41FN4O3/c1-26-9-12-30(38)23-32(26)35(44)40-31-13-10-27(11-14-31)36(45)42-21-17-37(24-28-7-3-4-8-33(28)42)16-15-29(25-37)34(43)39-18-22-41-19-5-2-6-20-41/h3-4,7-14,23,25H,2,5-6,15-22,24H2,1H3,(H,39,43)(H,40,44)/p+1/fC37H42FN4O3/h39-41H/q+1

InChI_3D 1S/C37H41FN4O3/c1-26-9-12-30(38)23-32(26)35(44)40-31-13-10-27(11-14-31)36(45)42-21-17-37(24-28-7-3-4-8-33(28)42)16-15-29(25-37)34(43)39-18-22-41-19-5-2-6-20-41/h3-4,7-14,23,25H,2,5-6,15-22,24H2,1H3,(H,39,43)(H,40,44)/p+1/t37-/m0/s1

AuxInfo 1/1/N:35,27,1,2,28,29,5,7,6,3,4,10,8,9,25,26,30,37,31,32,33,36,11,24,19,15,12,14,20,18,17,13,16,23,22,21,34,45,41,40,39,38,44,43,42/E:(5,6)(10,11)(13,14)(19,20)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s2;d3;s4;d6;;s3d4;s11;d5;s6d13;d7s14;s8d9;s10d11;;d19;s12;s13;s20;s14;s20;s25;;s27;s27;;s28;s29;s30;s19s24s26s30;s15;;s36;s16s21s33;s31s32s36;s17s22;s23s37;d21;d22;d23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s35;s35;s35;s36;s36;s37;s37;s40;s41;s39;/rC:-7.24,9.3248,0;-8.1486,8.9072,0;-8.5208,3.7517,0;-10.1693,4.2928,0;-6.424,8.7467,0;-9.4157,-1.7582,0;-8.2413,7.9115,0;-8.8343,2.7967,0;-10.4828,3.3378,0;-10.3993,-1.9656,0;-10.7574,-.268,0;-9.1899,4.495,0;-9.7738,-.0605,0;-6.5167,7.751,0;-9.108,-.8067,0;-7.4253,7.3334,0;-9.8169,2.5849,0;-11.0751,-1.2216,0;-5.0423,5.3958,0;-4.0449,5.4675,0;-8.6441,6.1577,0;-9.4619,.8896,0;-3.4006,4.7027,0;-5.6237,7.301,0;-3.8048,6.4383,0;-4.6539,6.9665,0;;-.8675,.4975,0;.8675,.4975,0;-6.0562,5.5517,0;-.8675,1.5027,0;.8675,1.5027,0;-7.056,5.5697,0;-5.4187,6.3222,0;-8.1295,-.6003,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-7.6653,6.3626,0;0,2.0104,0;-10.1288,1.6347,0;-2.4161,4.8783,0;-9.311,6.9028,0;-8.4832,1.0945,0;-3.7407,3.7624,0;-12.0536,-1.428,0;-7.1937,9.8227,0;-8.5566,9.1962,0;-8.0316,3.8549,0;-10.5022,4.6659,0;-5.9697,8.9555,0;-9.0812,-2.1298,0;-8.6956,7.7027,0;-8.4998,2.4251,0;-10.9725,3.2368,0;-10.5532,-2.4414,0;-11.0903,.1051,0;-5.3064,4.9712,0;-5.5037,7.7864,0;-5.1238,7.292,0;-3.5865,6.8881,0;-3.3347,6.2682,0;-5.0143,7.3132,0;-4.3469,7.3611,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-5.6096,5.3267,0;-6.1762,5.0664,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-6.9535,5.0803,0;-7.5103,5.3609,0;-8.2327,-.1111,0;-8.0263,-1.0896,0;-7.6403,-.4971,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-10.6182,1.5323,0;-2.246,5.3485,0;.3221,2.3928,0;

Duplicates CHEMBL104839_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104839_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104839_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104839_p7.sdf

Formula	C₃₇H₄₂FN₄O₃
MW	609.76
InChIKey	VSJPOGSOFYKAOZ-KLXDLPKKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	87
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	92
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.55
logP	6.9691
PSA	82.95
MR	183.594
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.85318
PM7_Total_Energy_ev	-7202.30014
PM7_Electronic_Energy_ev	-73062.24351
PM7_Dipole_Debye	43.6386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.25
PM7_LUMO_Energy_ev	-3.461
PM7_COSMO_Area_square_ang	611.71
PM7_COSMO_Volue_cubic_ang	740.35
PM7_Electron_Affinity_ev	3.461
PM7_Ionization_Energy_ev	10.25
PM7_Energy_Gap_ev	6.789
PM7_Global_Hardness_ev	3.3945
PM7_Global_Softness_ev	0.29459419649432905
PM7_Chemical_Potential_ev	-6.8555
PM7_Electronigativity_ev	6.8555
PM7_Back_Donation_Energy_ev	-0.848625
PM7_Electrophilicity_ev	6.922651384592723
OPENEYE_Name	(4~{R})-1-[4-[(5-fluoro-2-methyl-benzoyl)amino]benzoyl]-~{N}-(2-piperidin-1-ium-1-ylethyl)spiro[3,5-dihydro-2~{H}-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide
SMILES	c1ccc2c(c1)CC3(C=C(CC3)C(=O)NCC[NH+]4CCCCC4)CCN2C(=O)c5ccc(cc5)NC(=O)c6cc(ccc6C)F
Canonical_SMILES	Fc1ccc(c(c1)C(=O)Nc1ccc(cc1)C(=O)N1CC[C@]2(Cc3c1cccc3)CCC(=C2)C(=O)NCC[NH+]1CCCCC1)C
InChI	1/C37H41FN4O3/c1-26-9-12-30(38)23-32(26)35(44)40-31-13-10-27(11-14-31)36(45)42-21-17-37(24-28-7-3-4-8-33(28)42)16-15-29(25-37)34(43)39-18-22-41-19-5-2-6-20-41/h3-4,7-14,23,25H,2,5-6,15-22,24H2,1H3,(H,39,43)(H,40,44)/p+1/fC37H42FN4O3/h39-41H/q+1
InChI_3D	1S/C37H41FN4O3/c1-26-9-12-30(38)23-32(26)35(44)40-31-13-10-27(11-14-31)36(45)42-21-17-37(24-28-7-3-4-8-33(28)42)16-15-29(25-37)34(43)39-18-22-41-19-5-2-6-20-41/h3-4,7-14,23,25H,2,5-6,15-22,24H2,1H3,(H,39,43)(H,40,44)/p+1/t37-/m0/s1
AuxInfo	1/1/N:35,27,1,2,28,29,5,7,6,3,4,10,8,9,25,26,30,37,31,32,33,36,11,24,19,15,12,14,20,18,17,13,16,23,22,21,34,45,41,40,39,38,44,43,42/E:(5,6)(10,11)(13,14)(19,20)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s2;d3;s4;d6;;s3d4;s11;d5;s6d13;d7s14;s8d9;s10d11;;d19;s12;s13;s20;s14;s20;s25;;s27;s27;;s28;s29;s30;s19s24s26s30;s15;;s36;s16s21s33;s31s32s36;s17s22;s23s37;d21;d22;d23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s35;s35;s35;s36;s36;s37;s37;s40;s41;s39;/rC:-7.24,9.3248,0;-8.1486,8.9072,0;-8.5208,3.7517,0;-10.1693,4.2928,0;-6.424,8.7467,0;-9.4157,-1.7582,0;-8.2413,7.9115,0;-8.8343,2.7967,0;-10.4828,3.3378,0;-10.3993,-1.9656,0;-10.7574,-.268,0;-9.1899,4.495,0;-9.7738,-.0605,0;-6.5167,7.751,0;-9.108,-.8067,0;-7.4253,7.3334,0;-9.8169,2.5849,0;-11.0751,-1.2216,0;-5.0423,5.3958,0;-4.0449,5.4675,0;-8.6441,6.1577,0;-9.4619,.8896,0;-3.4006,4.7027,0;-5.6237,7.301,0;-3.8048,6.4383,0;-4.6539,6.9665,0;;-.8675,.4975,0;.8675,.4975,0;-6.0562,5.5517,0;-.8675,1.5027,0;.8675,1.5027,0;-7.056,5.5697,0;-5.4187,6.3222,0;-8.1295,-.6003,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-7.6653,6.3626,0;0,2.0104,0;-10.1288,1.6347,0;-2.4161,4.8783,0;-9.311,6.9028,0;-8.4832,1.0945,0;-3.7407,3.7624,0;-12.0536,-1.428,0;-7.1937,9.8227,0;-8.5566,9.1962,0;-8.0316,3.8549,0;-10.5022,4.6659,0;-5.9697,8.9555,0;-9.0812,-2.1298,0;-8.6956,7.7027,0;-8.4998,2.4251,0;-10.9725,3.2368,0;-10.5532,-2.4414,0;-11.0903,.1051,0;-5.3064,4.9712,0;-5.5037,7.7864,0;-5.1238,7.292,0;-3.5865,6.8881,0;-3.3347,6.2682,0;-5.0143,7.3132,0;-4.3469,7.3611,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-5.6096,5.3267,0;-6.1762,5.0664,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-6.9535,5.0803,0;-7.5103,5.3609,0;-8.2327,-.1111,0;-8.0263,-1.0896,0;-7.6403,-.4971,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-10.6182,1.5323,0;-2.246,5.3485,0;.3221,2.3928,0;
Duplicates	CHEMBL104839_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104839_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104839_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104839_p7.sdf