CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197604_p7 (2540482)

Formula C₃₅H₅₀N₅O

MW 556.81

InChIKey OKLHGNDCSGJGIR-YKFFAFRYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 91

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 96

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.02

logP 6.3554

PSA 71.35

MR 171.328

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.65413

PM7_Total_Energy_ev -6193.54565

PM7_Electronic_Energy_ev -71324.38996

PM7_Dipole_Debye 42.22577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.978

PM7_LUMO_Energy_ev -3.761

PM7_COSMO_Area_square_ang 546.67

PM7_COSMO_Volue_cubic_ang 712.67

PM7_Electron_Affinity_ev 3.761

PM7_Ionization_Energy_ev 9.978

PM7_Energy_Gap_ev 6.217

PM7_Global_Hardness_ev 3.1085

PM7_Global_Softness_ev 0.32169856844137046

PM7_Chemical_Potential_ev -6.8695

PM7_Electronigativity_ev 6.8695

PM7_Back_Donation_Energy_ev -0.777125

PM7_Electrophilicity_ev 7.590482588064983

OPENEYE_Name 2-[[(14~{S},15~{S},18~{S},21~{R},23~{R},24~{S})-10,14,15,18,21,24-hexamethyl-5,8-diazahexacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]hexacosa-1(26),2,4,6,8,10,12-heptaen-21-yl]carbamoylamino]ethyl-dimethyl-ammonium

SMILES c1c2c(c(c3c1nccn3)C)C=CC4(C2=CCC5(C4(CCC6(C5CC(CC6)(C)NC(=O)NCC[NH+](C)C)C)C)C)C

Canonical_SMILES O=C(N[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC=C3[C@@]([C@]1(CC2)C)(C)C=Cc1c3cc2nccnc2c1C)C)NCC[NH+](C)C

InChI 1/C35H49N5O/c1-23-24-9-11-33(4)26(25(24)21-27-29(23)37-18-17-36-27)10-12-34(5)28-22-32(3,39-30(41)38-19-20-40(7)8)15-13-31(28,2)14-16-35(33,34)6/h9-11,17-18,21,28H,12-16,19-20,22H2,1-8H3,(H2,38,39,41)/p+1/fC35H50N5O/h38-40H/q+1

InChI_3D 1S/C35H49N5O/c1-23-24-9-11-33(4)26(25(24)21-27-29(23)37-18-17-36-27)10-12-34(5)28-22-32(3,39-30(41)38-19-20-40(7)8)15-13-31(28,2)14-16-35(33,34)6/h9-11,17-18,21,28H,12-16,19-20,22H2,1-8H3,(H2,38,39,41)/p+1/t28-,31-,32-,33-,34+,35-/m1/s1

AuxInfo 1/1/N:26,29,31,27,28,30,32,33,9,11,10,14,17,15,18,16,2,3,34,35,1,19,6,5,4,12,7,20,8,13,23,25,21,22,24,36,37,39,38,40,41/E:(7,8)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s4;d5;s1;s6s7;s5;d9;;s4d11;;s11;;s15;;s17;;s19;s10s12;s14s20;s15s17s20;s16s21s22;s18s19;s6;s21;s22;s23;s24;s25;;;;s34;s2d7;s3d8;s13s25;s13s34;s32s33s35;d13;s1;s2;s3;s9;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s38;s39;s40;/rC:-6.0915,-2.5619,0;-8.7114,-3.0739,0;-8.7127,-4.088,0;-5.2141,-3.0611,0;-5.2096,-4.0778,0;-6.0846,-4.5866,0;-6.9621,-3.0695,0;-6.9613,-4.0828,0;-4.3283,-4.5801,0;-3.4508,-4.067,0;-4.3523,-1.5417,0;-4.3422,-2.5488,0;-.1218,2.7839,0;-3.4852,-1.0267,0;-.8461,-2.5255,0;-1.7188,-3.0353,0;.0069,-1.0053,0;;-1.7412,-.0155,0;-1.732,-1.0154,0;-3.4618,-3.0489,0;-2.5991,-1.5245,0;-.8582,-1.5131,0;-2.595,-2.5355,0;-.8795,.4952,0;-6.082,-5.5866,0;-4.3233,-3.5566,0;-3.4611,-2.0313,0;-.8647,-.5131,0;-2.5807,-4.2854,0;-2.0193,1.8231,0;2.3843,4.2617,0;2.9678,5.5499,0;.1602,4.4929,0;1.0961,4.8452,0;-7.8389,-2.5681,0;-7.8367,-4.594,0;.2306,1.8481,0;.5126,3.557,0;2.032,5.1976,0;-1.1084,2.9467,0;-6.0941,-2.0619,0;-9.1445,-2.824,0;-9.1459,-4.3377,0;-4.3255,-5.0801,0;-3.0158,-4.3135,0;-4.7881,-1.2966,0;-3.8112,-.6476,0;-3.1684,-.6399,0;-.3546,-2.4339,0;-.6716,-2.9941,0;-1.3954,-3.4167,0;-2.0382,-3.42,0;.4987,-.915,0;.1812,-1.4739,0;.1665,.4714,0;.4931,-.0828,0;-2.2327,-.1072,0;-1.9172,.4525,0;-1.7287,-1.5154,0;-5.582,-5.5853,0;-6.582,-5.5879,0;-6.0808,-6.0866,0;-4.5772,-3.1258,0;-4.0695,-3.9874,0;-4.7541,-3.8104,0;-3.2077,-2.4624,0;-3.7146,-1.6003,0;-3.8922,-2.2847,0;-1.3647,-.5164,0;-.3647,-.5099,0;-.868,-.0131,0;-3.0807,-4.2895,0;-2.0807,-4.2814,0;-2.5766,-4.7854,0;-2.3987,1.4974,0;-1.6399,2.1488,0;-2.345,2.2025,0;1.9164,4.0855,0;2.8522,4.4378,0;2.5605,3.7937,0;3.144,5.082,0;2.7917,6.0178,0;3.4358,5.7261,0;-.3077,4.3167,0;-.0159,4.9608,0;1.2723,4.3773,0;.9199,5.3132,0;.7239,1.7667,0;1.0059,3.4756,0;1.8558,5.6655,0;

Duplicates CHEMBL5197604_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197604_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197604_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197604_p7.sdf

Formula	C₃₅H₅₀N₅O
MW	556.81
InChIKey	OKLHGNDCSGJGIR-YKFFAFRYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	91
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	96
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.02
logP	6.3554
PSA	71.35
MR	171.328
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.65413
PM7_Total_Energy_ev	-6193.54565
PM7_Electronic_Energy_ev	-71324.38996
PM7_Dipole_Debye	42.22577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.978
PM7_LUMO_Energy_ev	-3.761
PM7_COSMO_Area_square_ang	546.67
PM7_COSMO_Volue_cubic_ang	712.67
PM7_Electron_Affinity_ev	3.761
PM7_Ionization_Energy_ev	9.978
PM7_Energy_Gap_ev	6.217
PM7_Global_Hardness_ev	3.1085
PM7_Global_Softness_ev	0.32169856844137046
PM7_Chemical_Potential_ev	-6.8695
PM7_Electronigativity_ev	6.8695
PM7_Back_Donation_Energy_ev	-0.777125
PM7_Electrophilicity_ev	7.590482588064983
OPENEYE_Name	2-[[(14~{S},15~{S},18~{S},21~{R},23~{R},24~{S})-10,14,15,18,21,24-hexamethyl-5,8-diazahexacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]hexacosa-1(26),2,4,6,8,10,12-heptaen-21-yl]carbamoylamino]ethyl-dimethyl-ammonium
SMILES	c1c2c(c(c3c1nccn3)C)C=CC4(C2=CCC5(C4(CCC6(C5CC(CC6)(C)NC(=O)NCC[NH+](C)C)C)C)C)C
Canonical_SMILES	O=C(N[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC=C3[C@@]([C@]1(CC2)C)(C)C=Cc1c3cc2nccnc2c1C)C)NCC[NH+](C)C
InChI	1/C35H49N5O/c1-23-24-9-11-33(4)26(25(24)21-27-29(23)37-18-17-36-27)10-12-34(5)28-22-32(3,39-30(41)38-19-20-40(7)8)15-13-31(28,2)14-16-35(33,34)6/h9-11,17-18,21,28H,12-16,19-20,22H2,1-8H3,(H2,38,39,41)/p+1/fC35H50N5O/h38-40H/q+1
InChI_3D	1S/C35H49N5O/c1-23-24-9-11-33(4)26(25(24)21-27-29(23)37-18-17-36-27)10-12-34(5)28-22-32(3,39-30(41)38-19-20-40(7)8)15-13-31(28,2)14-16-35(33,34)6/h9-11,17-18,21,28H,12-16,19-20,22H2,1-8H3,(H2,38,39,41)/p+1/t28-,31-,32-,33-,34+,35-/m1/s1
AuxInfo	1/1/N:26,29,31,27,28,30,32,33,9,11,10,14,17,15,18,16,2,3,34,35,1,19,6,5,4,12,7,20,8,13,23,25,21,22,24,36,37,39,38,40,41/E:(7,8)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s4;d5;s1;s6s7;s5;d9;;s4d11;;s11;;s15;;s17;;s19;s10s12;s14s20;s15s17s20;s16s21s22;s18s19;s6;s21;s22;s23;s24;s25;;;;s34;s2d7;s3d8;s13s25;s13s34;s32s33s35;d13;s1;s2;s3;s9;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s38;s39;s40;/rC:-6.0915,-2.5619,0;-8.7114,-3.0739,0;-8.7127,-4.088,0;-5.2141,-3.0611,0;-5.2096,-4.0778,0;-6.0846,-4.5866,0;-6.9621,-3.0695,0;-6.9613,-4.0828,0;-4.3283,-4.5801,0;-3.4508,-4.067,0;-4.3523,-1.5417,0;-4.3422,-2.5488,0;-.1218,2.7839,0;-3.4852,-1.0267,0;-.8461,-2.5255,0;-1.7188,-3.0353,0;.0069,-1.0053,0;;-1.7412,-.0155,0;-1.732,-1.0154,0;-3.4618,-3.0489,0;-2.5991,-1.5245,0;-.8582,-1.5131,0;-2.595,-2.5355,0;-.8795,.4952,0;-6.082,-5.5866,0;-4.3233,-3.5566,0;-3.4611,-2.0313,0;-.8647,-.5131,0;-2.5807,-4.2854,0;-2.0193,1.8231,0;2.3843,4.2617,0;2.9678,5.5499,0;.1602,4.4929,0;1.0961,4.8452,0;-7.8389,-2.5681,0;-7.8367,-4.594,0;.2306,1.8481,0;.5126,3.557,0;2.032,5.1976,0;-1.1084,2.9467,0;-6.0941,-2.0619,0;-9.1445,-2.824,0;-9.1459,-4.3377,0;-4.3255,-5.0801,0;-3.0158,-4.3135,0;-4.7881,-1.2966,0;-3.8112,-.6476,0;-3.1684,-.6399,0;-.3546,-2.4339,0;-.6716,-2.9941,0;-1.3954,-3.4167,0;-2.0382,-3.42,0;.4987,-.915,0;.1812,-1.4739,0;.1665,.4714,0;.4931,-.0828,0;-2.2327,-.1072,0;-1.9172,.4525,0;-1.7287,-1.5154,0;-5.582,-5.5853,0;-6.582,-5.5879,0;-6.0808,-6.0866,0;-4.5772,-3.1258,0;-4.0695,-3.9874,0;-4.7541,-3.8104,0;-3.2077,-2.4624,0;-3.7146,-1.6003,0;-3.8922,-2.2847,0;-1.3647,-.5164,0;-.3647,-.5099,0;-.868,-.0131,0;-3.0807,-4.2895,0;-2.0807,-4.2814,0;-2.5766,-4.7854,0;-2.3987,1.4974,0;-1.6399,2.1488,0;-2.345,2.2025,0;1.9164,4.0855,0;2.8522,4.4378,0;2.5605,3.7937,0;3.144,5.082,0;2.7917,6.0178,0;3.4358,5.7261,0;-.3077,4.3167,0;-.0159,4.9608,0;1.2723,4.3773,0;.9199,5.3132,0;.7239,1.7667,0;1.0059,3.4756,0;1.8558,5.6655,0;
Duplicates	CHEMBL5197604_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197604_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197604_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197604_p7.sdf