CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188851_s0_p7 (2530860)

Formula C₄₃H₄₀N₇O₈

MW 782.83

InChIKey FKOOVDYEAACQIX-MCNVYWSONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 98

Number_Heavy_Atoms 58

Number_Rings 8

Number_Bonds 105

Rotat_Bonds 16

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 15

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 3.34

logP 3.4644

PSA 197.37

MR 222.764

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.56933

PM7_Total_Energy_ev -9477.22436

PM7_Electronic_Energy_ev -112777.14639

PM7_Dipole_Debye 23.69169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.443

PM7_LUMO_Energy_ev -6.652

PM7_COSMO_Area_square_ang 720.13

PM7_COSMO_Volue_cubic_ang 952.83

PM7_Electron_Affinity_ev 6.652

PM7_Ionization_Energy_ev 10.443

PM7_Energy_Gap_ev 3.791

PM7_Global_Hardness_ev 1.8955

PM7_Global_Softness_ev 0.5275652862041678

PM7_Chemical_Potential_ev -8.5475

PM7_Electronigativity_ev 8.5475

PM7_Back_Donation_Energy_ev -0.473875

PM7_Electrophilicity_ev 19.271895608018994

OPENEYE_Name 4-[2-(cyclopropoxy)phenyl]-~{N}-[[4-[4-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]butylcarbamoyl]phenyl]methyl]-6-methyl-7-oxo-pyrrolo[2,3-c]pyridin-6-ium-2-carboxamide

SMILES c1ccc(c(c1)C2=C3C=C(N=C3C(=O)[N+](=C2)C)C(=O)NCc4ccc(cc4)C(=O)NCCCCNc5cccc6c5C(=O)N(C6=O)C7C(=O)NC(=O)CC7)OC8CC8

Canonical_SMILES O=C1CC[C@H](C(=O)N1)N1C(=O)c2c(C1=O)c(NCCCCNC(=O)c1ccc(cc1)CNC(=O)C1=Cc3c(=N1)c(=O)n(cc3c1ccccc1OC1CC1)C)ccc2

InChI 1/C43H39N7O8/c1-49-23-30(27-7-2-3-10-34(27)58-26-15-16-26)29-21-32(47-37(29)43(49)57)39(53)46-22-24-11-13-25(14-12-24)38(52)45-20-5-4-19-44-31-9-6-8-28-36(31)42(56)50(41(28)55)33-17-18-35(51)48-40(33)54/h2-3,6-14,21,23,26,33H,4-5,15-20,22H2,1H3,(H3-,44,45,46,48,51,52,53,54,56)/p+1/fC43H40N7O8/h44-46,48H/q+1

InChI_3D 1S/C43H40N7O8/c1-49-23-30(27-7-2-3-10-34(27)58-26-15-16-26)29-21-32(47-37(29)43(49)57)39(53)46-22-24-11-13-25(14-12-24)38(52)45-20-5-4-19-44-31-9-6-8-28-36(31)42(56)50(41(28)55)33-17-18-35(51)48-40(33)54/h2-3,6-14,21,23,26,33,44H,4-5,15-20,22H2,1H3,(H,45,52)(H,46,53)(H,48,51,54)/t33-/m1/s1

AuxInfo 1/6/N:38,1,2,40,41,3,4,5,10,11,8,9,6,7,34,35,33,32,42,43,19,39,20,16,15,37,13,12,24,21,17,25,36,18,28,14,26,30,31,29,22,23,27,48,49,50,46,44,47,45,54,56,57,55,51,52,53,58/E:(11,12)(13,14)(15,16)/F:m/E:m/CRV:49+1,51-1/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;d6;s7;s3;s2;s5;d4;d12;s6d7;s8d9;d10s14;d11s13;;;s13s20;s12;s14;s19d21;d19;s24;s26;;;s15;s25;s28;s32;;s34;s29s33;s34s35;;s16;;s40;s40;s41;s28s29;s22s23s36;s25d26;d20s27s38;s17s42;s30s43;s31s39;d22;d23;d27;d28;d29;d30;d31;s18s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s48;s49;s50;/rC:-12.6303,-6.2329,0;-13.6303,-6.2264,0;;-12.1308,-7.0993,0;.868,.5079,0;-5.1938,-6.0003,0;-6.0605,-4.4973,0;-6.0646,-6.5024,0;-6.9313,-4.9994,0;0,-1.0058,0;-14.136,-7.0951,0;1.736,0,0;-12.6366,-7.968,0;1.736,-1.0071,0;-5.1962,-5.0003,0;-6.9378,-6.0045,0;.868,-1.5037,0;-13.6417,-7.9703,0;-10.457,-8.093,0;-12.6354,-9.7079,0;-12.1371,-8.8343,0;2.6938,.311,0;2.6938,-1.3184,0;-11.1314,-8.8408,0;-9.5373,-8.503,0;-10.6284,-9.7133,0;-11.1324,-10.5771,0;6.5712,.7861,0;5.9811,-.8454,0;-4.3298,-4.5008,0;-8.671,-8.0035,0;5.626,1.128,0;4.863,.4815,0;-15.323,-9.8169,0;-16.087,-9.1717,0;5.0358,-.5035,0;-15.1448,-8.831,0;-12.6324,-11.4457,0;-7.8041,-6.504,0;-.8652,-3.5027,0;-1.7315,-4.0022,0;.0011,-3.0032,0;-2.5978,-4.5017,0;6.7536,-.2023,0;3.2858,-.5036,0;-9.6432,-9.5046,0;-12.133,-10.5792,0;.8674,-2.5037,0;-3.4641,-5.0013,0;-8.6704,-7.0035,0;3.0029,1.262,0;3.0028,-2.2695,0;-10.6334,-11.4437,0;7.3341,1.4327,0;6.1538,-1.8304,0;-4.3293,-3.5008,0;-7.8052,-8.504,0;-14.1448,-8.8346,0;-12.3787,-5.8008,0;-13.8781,-5.7921,0;-.4337,.2487,0;-11.6308,-7.1003,0;.868,1.0079,0;-4.7606,-6.2499,0;-6.0595,-3.9973,0;-6.0634,-7.0024,0;-7.3634,-4.7479,0;-.4327,-1.2564,0;-14.636,-7.0919,0;-10.5606,-7.6039,0;-13.1354,-9.709,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-15.5745,-10.249,0;-14.8538,-9.9898,0;-16.3359,-8.738,0;-16.4709,-9.492,0;4.9495,-.996,0;-15.2302,-8.3383,0;-12.1992,-11.6953,0;-13.0656,-11.196,0;-12.882,-11.8789,0;-7.5543,-6.9372,0;-8.0538,-6.0709,0;-.6154,-3.9359,0;-1.1149,-3.0696,0;-1.9812,-3.5691,0;-1.4817,-4.4354,0;.2509,-3.4364,0;-.2486,-2.5701,0;-2.8475,-4.0686,0;-2.348,-4.9349,0;7.2238,-.3724,0;1.3003,-2.7539,0;-3.4644,-5.5013,0;-9.1033,-6.7533,0;

Duplicates CHEMBL5188851_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188851_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188851_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188851_s0_p7.sdf

Formula	C₄₃H₄₀N₇O₈
MW	782.83
InChIKey	FKOOVDYEAACQIX-MCNVYWSONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	98
Number_Heavy_Atoms	58
Number_Rings	8
Number_Bonds	105
Rotat_Bonds	16
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	15
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	3.34
logP	3.4644
PSA	197.37
MR	222.764
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.56933
PM7_Total_Energy_ev	-9477.22436
PM7_Electronic_Energy_ev	-112777.14639
PM7_Dipole_Debye	23.69169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.443
PM7_LUMO_Energy_ev	-6.652
PM7_COSMO_Area_square_ang	720.13
PM7_COSMO_Volue_cubic_ang	952.83
PM7_Electron_Affinity_ev	6.652
PM7_Ionization_Energy_ev	10.443
PM7_Energy_Gap_ev	3.791
PM7_Global_Hardness_ev	1.8955
PM7_Global_Softness_ev	0.5275652862041678
PM7_Chemical_Potential_ev	-8.5475
PM7_Electronigativity_ev	8.5475
PM7_Back_Donation_Energy_ev	-0.473875
PM7_Electrophilicity_ev	19.271895608018994
OPENEYE_Name	4-[2-(cyclopropoxy)phenyl]-~{N}-[[4-[4-[[2-[(3~{R})-2,6-dioxo-3-piperidyl]-1,3-dioxo-isoindolin-4-yl]amino]butylcarbamoyl]phenyl]methyl]-6-methyl-7-oxo-pyrrolo[2,3-c]pyridin-6-ium-2-carboxamide
SMILES	c1ccc(c(c1)C2=C3C=C(N=C3C(=O)[N+](=C2)C)C(=O)NCc4ccc(cc4)C(=O)NCCCCNc5cccc6c5C(=O)N(C6=O)C7C(=O)NC(=O)CC7)OC8CC8
Canonical_SMILES	O=C1CC[C@H](C(=O)N1)N1C(=O)c2c(C1=O)c(NCCCCNC(=O)c1ccc(cc1)CNC(=O)C1=Cc3c(=N1)c(=O)n(cc3c1ccccc1OC1CC1)C)ccc2
InChI	1/C43H39N7O8/c1-49-23-30(27-7-2-3-10-34(27)58-26-15-16-26)29-21-32(47-37(29)43(49)57)39(53)46-22-24-11-13-25(14-12-24)38(52)45-20-5-4-19-44-31-9-6-8-28-36(31)42(56)50(41(28)55)33-17-18-35(51)48-40(33)54/h2-3,6-14,21,23,26,33H,4-5,15-20,22H2,1H3,(H3-,44,45,46,48,51,52,53,54,56)/p+1/fC43H40N7O8/h44-46,48H/q+1
InChI_3D	1S/C43H40N7O8/c1-49-23-30(27-7-2-3-10-34(27)58-26-15-16-26)29-21-32(47-37(29)43(49)57)39(53)46-22-24-11-13-25(14-12-24)38(52)45-20-5-4-19-44-31-9-6-8-28-36(31)42(56)50(41(28)55)33-17-18-35(51)48-40(33)54/h2-3,6-14,21,23,26,33,44H,4-5,15-20,22H2,1H3,(H,45,52)(H,46,53)(H,48,51,54)/t33-/m1/s1
AuxInfo	1/6/N:38,1,2,40,41,3,4,5,10,11,8,9,6,7,34,35,33,32,42,43,19,39,20,16,15,37,13,12,24,21,17,25,36,18,28,14,26,30,31,29,22,23,27,48,49,50,46,44,47,45,54,56,57,55,51,52,53,58/E:(11,12)(13,14)(15,16)/F:m/E:m/CRV:49+1,51-1/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;d6;s7;s3;s2;s5;d4;d12;s6d7;s8d9;d10s14;d11s13;;;s13s20;s12;s14;s19d21;d19;s24;s26;;;s15;s25;s28;s32;;s34;s29s33;s34s35;;s16;;s40;s40;s41;s28s29;s22s23s36;s25d26;d20s27s38;s17s42;s30s43;s31s39;d22;d23;d27;d28;d29;d30;d31;s18s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s48;s49;s50;/rC:-12.6303,-6.2329,0;-13.6303,-6.2264,0;;-12.1308,-7.0993,0;.868,.5079,0;-5.1938,-6.0003,0;-6.0605,-4.4973,0;-6.0646,-6.5024,0;-6.9313,-4.9994,0;0,-1.0058,0;-14.136,-7.0951,0;1.736,0,0;-12.6366,-7.968,0;1.736,-1.0071,0;-5.1962,-5.0003,0;-6.9378,-6.0045,0;.868,-1.5037,0;-13.6417,-7.9703,0;-10.457,-8.093,0;-12.6354,-9.7079,0;-12.1371,-8.8343,0;2.6938,.311,0;2.6938,-1.3184,0;-11.1314,-8.8408,0;-9.5373,-8.503,0;-10.6284,-9.7133,0;-11.1324,-10.5771,0;6.5712,.7861,0;5.9811,-.8454,0;-4.3298,-4.5008,0;-8.671,-8.0035,0;5.626,1.128,0;4.863,.4815,0;-15.323,-9.8169,0;-16.087,-9.1717,0;5.0358,-.5035,0;-15.1448,-8.831,0;-12.6324,-11.4457,0;-7.8041,-6.504,0;-.8652,-3.5027,0;-1.7315,-4.0022,0;.0011,-3.0032,0;-2.5978,-4.5017,0;6.7536,-.2023,0;3.2858,-.5036,0;-9.6432,-9.5046,0;-12.133,-10.5792,0;.8674,-2.5037,0;-3.4641,-5.0013,0;-8.6704,-7.0035,0;3.0029,1.262,0;3.0028,-2.2695,0;-10.6334,-11.4437,0;7.3341,1.4327,0;6.1538,-1.8304,0;-4.3293,-3.5008,0;-7.8052,-8.504,0;-14.1448,-8.8346,0;-12.3787,-5.8008,0;-13.8781,-5.7921,0;-.4337,.2487,0;-11.6308,-7.1003,0;.868,1.0079,0;-4.7606,-6.2499,0;-6.0595,-3.9973,0;-6.0634,-7.0024,0;-7.3634,-4.7479,0;-.4327,-1.2564,0;-14.636,-7.0919,0;-10.5606,-7.6039,0;-13.1354,-9.709,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;-15.5745,-10.249,0;-14.8538,-9.9898,0;-16.3359,-8.738,0;-16.4709,-9.492,0;4.9495,-.996,0;-15.2302,-8.3383,0;-12.1992,-11.6953,0;-13.0656,-11.196,0;-12.882,-11.8789,0;-7.5543,-6.9372,0;-8.0538,-6.0709,0;-.6154,-3.9359,0;-1.1149,-3.0696,0;-1.9812,-3.5691,0;-1.4817,-4.4354,0;.2509,-3.4364,0;-.2486,-2.5701,0;-2.8475,-4.0686,0;-2.348,-4.9349,0;7.2238,-.3724,0;1.3003,-2.7539,0;-3.4644,-5.5013,0;-9.1033,-6.7533,0;
Duplicates	CHEMBL5188851_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188851_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188851_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188851_s0_p7.sdf