CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106293_p7 (6614)

Formula C₃₃H₃₆FN₄O₃

MW 555.67

InChIKey OFQCVYOFPPDYDD-MBIUKFGHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 81

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 1

XLogP3 0

XLogP 4.68

logP 4.1672

PSA 82.95

MR 162.701

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.76567

PM7_Total_Energy_ev -6628.64165

PM7_Electronic_Energy_ev -63987.23894

PM7_Dipole_Debye 43.87689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.144

PM7_LUMO_Energy_ev -3.814

PM7_COSMO_Area_square_ang 554.59

PM7_COSMO_Volue_cubic_ang 670.75

PM7_Electron_Affinity_ev 3.814

PM7_Ionization_Energy_ev 10.144

PM7_Energy_Gap_ev 6.33

PM7_Global_Hardness_ev 3.165

PM7_Global_Softness_ev 0.315955766192733

PM7_Chemical_Potential_ev -6.979

PM7_Electronigativity_ev 6.979

PM7_Back_Donation_Energy_ev -0.79125

PM7_Electrophilicity_ev 7.694540442338073

OPENEYE_Name 2-[[(4~{R})-1-[4-[(2-fluorobenzoyl)amino]benzoyl]spiro[3,5-dihydro-2~{H}-1-benzazepine-4,3'-cyclopentene]-1'-carbonyl]amino]ethyl-dimethyl-ammonium

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)C(=O)N3c4ccccc4CC5(C=C(CC5)C(=O)NCC[NH+](C)C)CC3)F

Canonical_SMILES C[NH+](CCNC(=O)C1=C[C@@]2(CC1)CCN(c1c(C2)cccc1)C(=O)c1ccc(cc1)NC(=O)c1ccccc1F)C

InChI 1/C33H35FN4O3/c1-37(2)20-18-35-30(39)25-15-16-33(22-25)17-19-38(29-10-6-3-7-24(29)21-33)32(41)23-11-13-26(14-12-23)36-31(40)27-8-4-5-9-28(27)34/h3-14,22H,15-21H2,1-2H3,(H,35,39)(H,36,40)/p+1/fC33H36FN4O3/h35-37H/q+1

InChI_3D 1S/C33H35FN4O3/c1-37(2)20-18-35-30(39)25-15-16-33(22-25)17-19-38(29-10-6-3-7-24(29)21-33)32(41)23-11-13-26(14-12-23)36-31(40)27-8-4-5-9-28(27)34/h3-14,22H,15-21H2,1-2H3,(H,35,39)(H,36,40)/p+1/t33-/m0/s1

AuxInfo 1/1/N:30,31,2,1,4,3,8,5,12,9,6,7,10,11,25,26,27,32,28,33,24,19,13,15,20,17,14,18,16,23,22,21,29,41,36,35,37,34,40,39,38/E:(1,2)(11,12)(13,14)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;s3;d6;s7;s4;s6d7;d5;d8;d9s15;s10d11;d12s14;;d19;s13;s14;s20;s15;s20;s25;;s27;s19s24s26s27;;;;s32;s16s21s28;s17s22;s23s32;s30s31s33;d21;d22;d23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s35;s36;s37;/rC:;8.0372,7.7602,0;7.8118,6.7859,0;-.8675,.4975,0;.8675,.4975,0;4.3494,3.4976,0;3.4863,5.0027,0;7.3062,8.4425,0;6.8554,6.494,0;3.4774,2.9976,0;2.6143,4.5027,0;-.8675,1.5027,0;4.3495,4.4976,0;.8675,1.5027,0;6.3498,8.1506,0;6.1244,7.1763,0;2.6054,3.4976,0;0,2.0104,0;3.7452,9.1186,0;3.6139,10.11,0;5.217,4.9951,0;1.735,2.0001,0;2.7347,10.5865,0;5.7286,8.9342,0;4.5161,10.5412,0;5.2051,9.8164,0;4.1028,8.1572,0;4.3224,7.1816,0;4.7286,8.9372,0;.5466,13.8947,0;-.8091,13.4919,0;1.8285,12.0626,0;.9493,12.539,0;5.2221,6.7451,0;1.7379,3.0001,0;2.7077,11.5861,0;.0701,13.0155,0;6.0815,4.4925,0;2.5995,1.4976,0;1.8825,10.0633,0;0,3.0104,0;0,-.5,0;8.5155,7.9061,0;8.1774,6.4447,0;-1.3001,.2469,0;1.3001,.2469,0;4.782,3.247,0;3.4885,5.5027,0;7.4189,8.9296,0;6.7427,6.0068,0;3.4774,2.4976,0;2.1828,4.7552,0;-1.3012,1.7514,0;3.3828,8.7742,0;6.1797,9.1498,0;5.6188,9.422,0;4.9126,10.8459,0;4.2545,10.9673,0;5.6173,9.5335,0;5.5295,10.1968,0;3.7922,8.549,0;3.6517,7.9416,0;3.8224,7.1831,0;4.2097,6.6945,0;.107,14.1329,0;.9862,13.6564,0;.7848,14.3343,0;-.5708,13.9315,0;-1.0473,13.0523,0;-1.2487,13.7302,0;1.5903,11.623,0;2.0668,12.5021,0;1.1876,12.9786,0;.7111,12.0994,0;1.3057,3.2514,0;3.1338,11.8477,0;-.1681,12.5759,0;

Duplicates CHEMBL106293_p7;CHEMBL1788221_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106293_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106293_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106293_p7.sdf

Formula	C₃₃H₃₆FN₄O₃
MW	555.67
InChIKey	OFQCVYOFPPDYDD-MBIUKFGHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	81
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	1
XLogP3	0
XLogP	4.68
logP	4.1672
PSA	82.95
MR	162.701
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.76567
PM7_Total_Energy_ev	-6628.64165
PM7_Electronic_Energy_ev	-63987.23894
PM7_Dipole_Debye	43.87689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.144
PM7_LUMO_Energy_ev	-3.814
PM7_COSMO_Area_square_ang	554.59
PM7_COSMO_Volue_cubic_ang	670.75
PM7_Electron_Affinity_ev	3.814
PM7_Ionization_Energy_ev	10.144
PM7_Energy_Gap_ev	6.33
PM7_Global_Hardness_ev	3.165
PM7_Global_Softness_ev	0.315955766192733
PM7_Chemical_Potential_ev	-6.979
PM7_Electronigativity_ev	6.979
PM7_Back_Donation_Energy_ev	-0.79125
PM7_Electrophilicity_ev	7.694540442338073
OPENEYE_Name	2-[[(4~{R})-1-[4-[(2-fluorobenzoyl)amino]benzoyl]spiro[3,5-dihydro-2~{H}-1-benzazepine-4,3'-cyclopentene]-1'-carbonyl]amino]ethyl-dimethyl-ammonium
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)C(=O)N3c4ccccc4CC5(C=C(CC5)C(=O)NCC[NH+](C)C)CC3)F
Canonical_SMILES	C[NH+](CCNC(=O)C1=C[C@@]2(CC1)CCN(c1c(C2)cccc1)C(=O)c1ccc(cc1)NC(=O)c1ccccc1F)C
InChI	1/C33H35FN4O3/c1-37(2)20-18-35-30(39)25-15-16-33(22-25)17-19-38(29-10-6-3-7-24(29)21-33)32(41)23-11-13-26(14-12-23)36-31(40)27-8-4-5-9-28(27)34/h3-14,22H,15-21H2,1-2H3,(H,35,39)(H,36,40)/p+1/fC33H36FN4O3/h35-37H/q+1
InChI_3D	1S/C33H35FN4O3/c1-37(2)20-18-35-30(39)25-15-16-33(22-25)17-19-38(29-10-6-3-7-24(29)21-33)32(41)23-11-13-26(14-12-23)36-31(40)27-8-4-5-9-28(27)34/h3-14,22H,15-21H2,1-2H3,(H,35,39)(H,36,40)/p+1/t33-/m0/s1
AuxInfo	1/1/N:30,31,2,1,4,3,8,5,12,9,6,7,10,11,25,26,27,32,28,33,24,19,13,15,20,17,14,18,16,23,22,21,29,41,36,35,37,34,40,39,38/E:(1,2)(11,12)(13,14)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;s3;d6;s7;s4;s6d7;d5;d8;d9s15;s10d11;d12s14;;d19;s13;s14;s20;s15;s20;s25;;s27;s19s24s26s27;;;;s32;s16s21s28;s17s22;s23s32;s30s31s33;d21;d22;d23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s35;s36;s37;/rC:;8.0372,7.7602,0;7.8118,6.7859,0;-.8675,.4975,0;.8675,.4975,0;4.3494,3.4976,0;3.4863,5.0027,0;7.3062,8.4425,0;6.8554,6.494,0;3.4774,2.9976,0;2.6143,4.5027,0;-.8675,1.5027,0;4.3495,4.4976,0;.8675,1.5027,0;6.3498,8.1506,0;6.1244,7.1763,0;2.6054,3.4976,0;0,2.0104,0;3.7452,9.1186,0;3.6139,10.11,0;5.217,4.9951,0;1.735,2.0001,0;2.7347,10.5865,0;5.7286,8.9342,0;4.5161,10.5412,0;5.2051,9.8164,0;4.1028,8.1572,0;4.3224,7.1816,0;4.7286,8.9372,0;.5466,13.8947,0;-.8091,13.4919,0;1.8285,12.0626,0;.9493,12.539,0;5.2221,6.7451,0;1.7379,3.0001,0;2.7077,11.5861,0;.0701,13.0155,0;6.0815,4.4925,0;2.5995,1.4976,0;1.8825,10.0633,0;0,3.0104,0;0,-.5,0;8.5155,7.9061,0;8.1774,6.4447,0;-1.3001,.2469,0;1.3001,.2469,0;4.782,3.247,0;3.4885,5.5027,0;7.4189,8.9296,0;6.7427,6.0068,0;3.4774,2.4976,0;2.1828,4.7552,0;-1.3012,1.7514,0;3.3828,8.7742,0;6.1797,9.1498,0;5.6188,9.422,0;4.9126,10.8459,0;4.2545,10.9673,0;5.6173,9.5335,0;5.5295,10.1968,0;3.7922,8.549,0;3.6517,7.9416,0;3.8224,7.1831,0;4.2097,6.6945,0;.107,14.1329,0;.9862,13.6564,0;.7848,14.3343,0;-.5708,13.9315,0;-1.0473,13.0523,0;-1.2487,13.7302,0;1.5903,11.623,0;2.0668,12.5021,0;1.1876,12.9786,0;.7111,12.0994,0;1.3057,3.2514,0;3.1338,11.8477,0;-.1681,12.5759,0;
Duplicates	CHEMBL106293_p7;CHEMBL1788221_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106293_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106293_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106293_p7.sdf