CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107058_p7 (7499)

Formula C₃₅H₃₈FN₄O₃

MW 581.71

InChIKey UCNDRGGJCFHDEO-RVJBVBKHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 86

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 5.1

logP 6.2706

PSA 82.95

MR 173.821

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.41806

PM7_Total_Energy_ev -6901.52893

PM7_Electronic_Energy_ev -68002.4676

PM7_Dipole_Debye 43.13392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.114

PM7_LUMO_Energy_ev -3.609

PM7_COSMO_Area_square_ang 578.99

PM7_COSMO_Volue_cubic_ang 702.63

PM7_Electron_Affinity_ev 3.609

PM7_Ionization_Energy_ev 10.114

PM7_Energy_Gap_ev 6.505

PM7_Global_Hardness_ev 3.2525

PM7_Global_Softness_ev 0.3074558032282859

PM7_Chemical_Potential_ev -6.8615

PM7_Electronigativity_ev 6.8615

PM7_Back_Donation_Energy_ev -0.813125

PM7_Electrophilicity_ev 7.23753762490392

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

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)C(=O)N3c4ccccc4CC5(C=C(CC5)C(=O)NCC[NH+]6CCCC6)CC3)F

Canonical_SMILES O=C(C1=C[C@@]2(CC1)CCN(c1c(C2)cccc1)C(=O)c1ccc(cc1)NC(=O)c1ccccc1F)NCC[NH+]1CCCC1

InChI 1/C35H37FN4O3/c36-30-9-3-2-8-29(30)33(42)38-28-13-11-25(12-14-28)34(43)40-21-17-35(23-26-7-1-4-10-31(26)40)16-15-27(24-35)32(41)37-18-22-39-19-5-6-20-39/h1-4,7-14,24H,5-6,15-23H2,(H,37,41)(H,38,42)/p+1/fC35H38FN4O3/h37-39H/q+1

InChI_3D 1S/C35H37FN4O3/c36-30-9-3-2-8-29(30)33(42)38-28-13-11-25(12-14-28)34(43)40-21-17-35(23-26-7-1-4-10-31(26)40)16-15-27(24-35)32(41)37-18-22-39-19-5-6-20-39/h1-4,7-14,24H,5-6,15-23H2,(H,37,41)(H,38,42)/p+1/t35-/m0/s1

AuxInfo 1/1/N:2,1,4,3,27,28,8,5,12,9,6,7,10,11,25,26,29,35,30,31,32,34,24,19,13,15,20,17,14,18,16,23,22,21,33,43,39,38,37,36,42,41,40/E:(5,6)(11,12)(13,14)(19,20)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;s3;d6;s7;s4;s6d7;d5;d8;d9s15;s10d11;d12s14;;d19;s13;s14;s20;s15;s20;s25;;s27;;s27;s28;s29;s19s24s26s29;;s34;s16s21s32;s30s31s34;s17s22;s23s35;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;s29;s29;s30;s30;s31;s31;s32;s32;s34;s34;s35;s35;s38;s39;s37;/rC:-12.113,-1.5861,0;-6.9915,8.5984,0;-7.8849,8.1491,0;-11.4246,-2.3114,0;-11.8346,-.6256,0;-9.7423,3.4667,0;-8.0759,2.9838,0;-6.1557,8.0493,0;-7.9425,7.1508,0;-10.0221,2.5012,0;-8.3557,2.0183,0;-10.4479,-2.0739,0;-8.7706,3.7031,0;-10.8579,-.388,0;-6.2134,7.0509,0;-7.1068,6.6017,0;-9.3302,1.7721,0;-10.1596,-1.111,0;-4.6572,4.7489,0;-3.6629,4.8556,0;-8.2835,5.3839,0;-10.5796,.5725,0;-2.9922,4.1139,0;-5.3051,6.6326,0;-3.4571,5.8342,0;-4.3242,6.3323,0;;1.0015,0,0;-5.6759,4.8692,0;-.3065,.9518,0;1.3133,.9518,0;-6.6758,4.8521,0;-5.0659,5.6616,0;-.673,2.8406,0;-1.3437,3.5823,0;-7.3126,5.6231,0;.5008,1.5426,0;-9.6086,.8116,0;-2.0145,4.3239,0;-8.9762,6.1052,0;-11.2722,1.2937,0;-3.2991,3.1622,0;-9.1879,-.8747,0;-12.5989,-1.7042,0;-6.9627,9.0975,0;-8.3028,8.4237,0;-11.5659,-2.7911,0;-12.1804,-.2644,0;-10.0881,3.8278,0;-7.5906,3.1041,0;-5.709,8.2739,0;-8.3892,6.9262,0;-10.508,2.3831,0;-8.0083,1.6587,0;-10.1037,-2.4366,0;-4.9063,4.3154,0;-5.2022,7.1219,0;-4.8052,6.6411,0;-3.2547,6.2914,0;-2.9813,5.6807,0;-4.6965,6.6661,0;-4.0312,6.7375,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-5.2218,4.66,0;-5.7788,4.3799,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-6.5562,4.3666,0;-7.1225,4.6274,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;-.9729,3.9176,0;-9.2623,.451,0;-1.861,4.7998,0;.835,1.9145,0;

Duplicates CHEMBL107058_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107058_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107058_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107058_p7.sdf

Formula	C₃₅H₃₈FN₄O₃
MW	581.71
InChIKey	UCNDRGGJCFHDEO-RVJBVBKHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	86
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	5.1
logP	6.2706
PSA	82.95
MR	173.821
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.41806
PM7_Total_Energy_ev	-6901.52893
PM7_Electronic_Energy_ev	-68002.4676
PM7_Dipole_Debye	43.13392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.114
PM7_LUMO_Energy_ev	-3.609
PM7_COSMO_Area_square_ang	578.99
PM7_COSMO_Volue_cubic_ang	702.63
PM7_Electron_Affinity_ev	3.609
PM7_Ionization_Energy_ev	10.114
PM7_Energy_Gap_ev	6.505
PM7_Global_Hardness_ev	3.2525
PM7_Global_Softness_ev	0.3074558032282859
PM7_Chemical_Potential_ev	-6.8615
PM7_Electronigativity_ev	6.8615
PM7_Back_Donation_Energy_ev	-0.813125
PM7_Electrophilicity_ev	7.23753762490392
OPENEYE_Name	(4~{R})-1-[4-[(2-fluorobenzoyl)amino]benzoyl]-~{N}-(2-pyrrolidin-1-ium-1-ylethyl)spiro[3,5-dihydro-2~{H}-1-benzazepine-4,3'-cyclopentene]-1'-carboxamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)C(=O)N3c4ccccc4CC5(C=C(CC5)C(=O)NCC[NH+]6CCCC6)CC3)F
Canonical_SMILES	O=C(C1=C[C@@]2(CC1)CCN(c1c(C2)cccc1)C(=O)c1ccc(cc1)NC(=O)c1ccccc1F)NCC[NH+]1CCCC1
InChI	1/C35H37FN4O3/c36-30-9-3-2-8-29(30)33(42)38-28-13-11-25(12-14-28)34(43)40-21-17-35(23-26-7-1-4-10-31(26)40)16-15-27(24-35)32(41)37-18-22-39-19-5-6-20-39/h1-4,7-14,24H,5-6,15-23H2,(H,37,41)(H,38,42)/p+1/fC35H38FN4O3/h37-39H/q+1
InChI_3D	1S/C35H37FN4O3/c36-30-9-3-2-8-29(30)33(42)38-28-13-11-25(12-14-28)34(43)40-21-17-35(23-26-7-1-4-10-31(26)40)16-15-27(24-35)32(41)37-18-22-39-19-5-6-20-39/h1-4,7-14,24H,5-6,15-23H2,(H,37,41)(H,38,42)/p+1/t35-/m0/s1
AuxInfo	1/1/N:2,1,4,3,27,28,8,5,12,9,6,7,10,11,25,26,29,35,30,31,32,34,24,19,13,15,20,17,14,18,16,23,22,21,33,43,39,38,37,36,42,41,40/E:(5,6)(11,12)(13,14)(19,20)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;s3;d6;s7;s4;s6d7;d5;d8;d9s15;s10d11;d12s14;;d19;s13;s14;s20;s15;s20;s25;;s27;;s27;s28;s29;s19s24s26s29;;s34;s16s21s32;s30s31s34;s17s22;s23s35;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;s29;s29;s30;s30;s31;s31;s32;s32;s34;s34;s35;s35;s38;s39;s37;/rC:-12.113,-1.5861,0;-6.9915,8.5984,0;-7.8849,8.1491,0;-11.4246,-2.3114,0;-11.8346,-.6256,0;-9.7423,3.4667,0;-8.0759,2.9838,0;-6.1557,8.0493,0;-7.9425,7.1508,0;-10.0221,2.5012,0;-8.3557,2.0183,0;-10.4479,-2.0739,0;-8.7706,3.7031,0;-10.8579,-.388,0;-6.2134,7.0509,0;-7.1068,6.6017,0;-9.3302,1.7721,0;-10.1596,-1.111,0;-4.6572,4.7489,0;-3.6629,4.8556,0;-8.2835,5.3839,0;-10.5796,.5725,0;-2.9922,4.1139,0;-5.3051,6.6326,0;-3.4571,5.8342,0;-4.3242,6.3323,0;;1.0015,0,0;-5.6759,4.8692,0;-.3065,.9518,0;1.3133,.9518,0;-6.6758,4.8521,0;-5.0659,5.6616,0;-.673,2.8406,0;-1.3437,3.5823,0;-7.3126,5.6231,0;.5008,1.5426,0;-9.6086,.8116,0;-2.0145,4.3239,0;-8.9762,6.1052,0;-11.2722,1.2937,0;-3.2991,3.1622,0;-9.1879,-.8747,0;-12.5989,-1.7042,0;-6.9627,9.0975,0;-8.3028,8.4237,0;-11.5659,-2.7911,0;-12.1804,-.2644,0;-10.0881,3.8278,0;-7.5906,3.1041,0;-5.709,8.2739,0;-8.3892,6.9262,0;-10.508,2.3831,0;-8.0083,1.6587,0;-10.1037,-2.4366,0;-4.9063,4.3154,0;-5.2022,7.1219,0;-4.8052,6.6411,0;-3.2547,6.2914,0;-2.9813,5.6807,0;-4.6965,6.6661,0;-4.0312,6.7375,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-5.2218,4.66,0;-5.7788,4.3799,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-6.5562,4.3666,0;-7.1225,4.6274,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;-.9729,3.9176,0;-9.2623,.451,0;-1.861,4.7998,0;.835,1.9145,0;
Duplicates	CHEMBL107058_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107058_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107058_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107058_p7.sdf