CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188867 (103148)

Formula C₄₀H₃₇NO₄

MW 595.74

InChIKey GKVLJQKCWTUYMU-KTSXDLBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 45

Number_Rings 7

Number_Bonds 88

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 9.22

logP 9.4041

PSA 64.63

MR 181.718

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.21876

PM7_Total_Energy_ev -6780.24309

PM7_Electronic_Energy_ev -80687.64665

PM7_Dipole_Debye 3.48077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.708

PM7_LUMO_Energy_ev -1.049

PM7_COSMO_Area_square_ang 495.46

PM7_COSMO_Volue_cubic_ang 756.08

PM7_Electron_Affinity_ev 1.049

PM7_Ionization_Energy_ev 7.708

PM7_Energy_Gap_ev 6.659

PM7_Global_Hardness_ev 3.3295

PM7_Global_Softness_ev 0.3003453972067878

PM7_Chemical_Potential_ev -4.3785

PM7_Electronigativity_ev 4.3785

PM7_Back_Donation_Energy_ev -0.832375

PM7_Electrophilicity_ev 2.879000187715873

OPENEYE_Name 4-pyren-1-ylbutyl (2~{S})-2-(9~{H}-fluoren-9-ylmethoxycarbonylamino)-3-methyl-butanoate

SMILES c1ccc2c(c1)-c3ccccc3C2COC(=O)NC(C(=O)OCCCCc4ccc5ccc6cccc7c6c5c4cc7)C(C)C

Canonical_SMILES O=C(N[C@H](C(=O)OCCCCc1ccc2c3c1ccc1c3c(cc2)ccc1)C(C)C)OCC1c2ccccc2c2c1cccc2

InChI 1/C40H37NO4/c1-25(2)38(41-40(43)45-24-35-33-15-5-3-13-31(33)32-14-4-6-16-34(32)35)39(42)44-23-8-7-10-26-17-18-29-20-19-27-11-9-12-28-21-22-30(26)37(29)36(27)28/h3-6,9,11-22,25,35,38H,7-8,10,23-24H2,1-2H3,(H,41,43)/f/h41H

InChI_3D 1S/C40H37NO4/c1-25(2)38(41-40(43)45-24-35-33-15-5-3-13-31(33)32-14-4-6-16-34(32)35)39(42)44-23-8-7-10-26-17-18-29-20-19-27-11-9-12-28-21-22-30(26)37(29)36(27)28/h3-6,9,11-22,25,35,38H,7-8,10,23-24H2,1-2H3,(H,41,43)/t38-/m0/s1

AuxInfo 1/1/N:32,33,1,2,3,4,36,37,5,34,6,7,13,14,15,16,17,12,8,9,10,11,38,35,40,28,18,19,20,21,24,25,26,27,31,22,23,39,29,30,41,42,43,44,45/E:(1,2)(3,4)(5,6)(13,14)(15,16)(31,32)(33,34)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;s5;;d8;;d10;;s1;s2;s3;s4;d12;s6s8;d7s10;s9s12;s11;d18s19;d20s21s22;d13;d14s24;d15s24;d16s25;s17d21;;;s26s27;;;s28;s31;s34;s36;s37;s29;s32s33s39;s30s39;d29;d30;s29s38;s30s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;/rC:14.3042,5.7809,0;15.2797,9.9857,0;13.3015,5.6926,0;14.4131,10.5095,0;;.5086,-.8712,0;.5086,.8769,0;2.006,-1.7518,0;3.0185,-1.7587,0;2.0262,1.7523,0;3.0421,1.7449,0;4.5376,-.9072,0;14.7317,6.6944,0;15.2567,8.9741,0;12.7265,6.5177,0;13.5235,10.0216,0;5.0564,-.0322,0;1.5086,-.8706,0;1.5203,.8769,0;3.5211,-.8927,0;3.5443,.8642,0;2.0181,-.002,0;3.0256,-.0107,0;14.1516,7.5134,0;14.3748,8.4882,0;13.149,7.4251,0;13.5081,9.0119,0;4.5588,.8573,0;8.1027,5.1516,0;10.3434,5.9948,0;12.7491,8.3455,0;8.2594,7.3821,0;9.6291,7.7343,0;5.0676,1.7182,0;11.2247,7.4859,0;5.5764,2.5791,0;6.0852,3.44,0;6.594,4.3009,0;8.6115,6.0125,0;9.1203,6.8734,0;9.4724,5.5037,0;8.5939,4.2805,0;11.2043,5.4861,0;7.1027,5.1618,0;10.3536,6.9948,0;14.5908,5.3712,0;15.718,10.2264,0;13.0898,5.2396,0;14.4237,11.0093,0;-.5,-.0007,0;.2598,-1.3049,0;.259,1.3102,0;1.7524,-2.1827,0;3.2665,-2.1928,0;1.7779,2.1863,0;3.2948,2.1763,0;4.782,-1.3434,0;15.2297,6.739,0;15.6843,8.7149,0;12.2284,6.4746,0;13.0952,10.2796,0;5.5564,-.0385,0;12.4598,8.7533,0;8.005,6.9517,0;8.5138,7.8126,0;7.8289,7.6365,0;9.1986,7.9886,0;10.0595,7.4799,0;9.8835,8.1647,0;4.6371,1.9726,0;5.498,1.4638,0;11.4703,7.0504,0;10.9791,7.9215,0;6.0068,2.3247,0;5.1459,2.8335,0;6.5156,3.1856,0;5.6547,3.6944,0;7.0244,4.0465,0;6.1635,4.5553,0;8.181,6.2669,0;9.5507,6.619,0;9.4673,5.0037,0;

Duplicates ChEBI188867

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188867.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188867.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188867.sdf

Formula	C₄₀H₃₇NO₄
MW	595.74
InChIKey	GKVLJQKCWTUYMU-KTSXDLBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	45
Number_Rings	7
Number_Bonds	88
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	9.22
logP	9.4041
PSA	64.63
MR	181.718
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.21876
PM7_Total_Energy_ev	-6780.24309
PM7_Electronic_Energy_ev	-80687.64665
PM7_Dipole_Debye	3.48077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.708
PM7_LUMO_Energy_ev	-1.049
PM7_COSMO_Area_square_ang	495.46
PM7_COSMO_Volue_cubic_ang	756.08
PM7_Electron_Affinity_ev	1.049
PM7_Ionization_Energy_ev	7.708
PM7_Energy_Gap_ev	6.659
PM7_Global_Hardness_ev	3.3295
PM7_Global_Softness_ev	0.3003453972067878
PM7_Chemical_Potential_ev	-4.3785
PM7_Electronigativity_ev	4.3785
PM7_Back_Donation_Energy_ev	-0.832375
PM7_Electrophilicity_ev	2.879000187715873
OPENEYE_Name	4-pyren-1-ylbutyl (2~{S})-2-(9~{H}-fluoren-9-ylmethoxycarbonylamino)-3-methyl-butanoate
SMILES	c1ccc2c(c1)-c3ccccc3C2COC(=O)NC(C(=O)OCCCCc4ccc5ccc6cccc7c6c5c4cc7)C(C)C
Canonical_SMILES	O=C(N[C@H](C(=O)OCCCCc1ccc2c3c1ccc1c3c(cc2)ccc1)C(C)C)OCC1c2ccccc2c2c1cccc2
InChI	1/C40H37NO4/c1-25(2)38(41-40(43)45-24-35-33-15-5-3-13-31(33)32-14-4-6-16-34(32)35)39(42)44-23-8-7-10-26-17-18-29-20-19-27-11-9-12-28-21-22-30(26)37(29)36(27)28/h3-6,9,11-22,25,35,38H,7-8,10,23-24H2,1-2H3,(H,41,43)/f/h41H
InChI_3D	1S/C40H37NO4/c1-25(2)38(41-40(43)45-24-35-33-15-5-3-13-31(33)32-14-4-6-16-34(32)35)39(42)44-23-8-7-10-26-17-18-29-20-19-27-11-9-12-28-21-22-30(26)37(29)36(27)28/h3-6,9,11-22,25,35,38H,7-8,10,23-24H2,1-2H3,(H,41,43)/t38-/m0/s1
AuxInfo	1/1/N:32,33,1,2,3,4,36,37,5,34,6,7,13,14,15,16,17,12,8,9,10,11,38,35,40,28,18,19,20,21,24,25,26,27,31,22,23,39,29,30,41,42,43,44,45/E:(1,2)(3,4)(5,6)(13,14)(15,16)(31,32)(33,34)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;s5;;d8;;d10;;s1;s2;s3;s4;d12;s6s8;d7s10;s9s12;s11;d18s19;d20s21s22;d13;d14s24;d15s24;d16s25;s17d21;;;s26s27;;;s28;s31;s34;s36;s37;s29;s32s33s39;s30s39;d29;d30;s29s38;s30s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;/rC:14.3042,5.7809,0;15.2797,9.9857,0;13.3015,5.6926,0;14.4131,10.5095,0;;.5086,-.8712,0;.5086,.8769,0;2.006,-1.7518,0;3.0185,-1.7587,0;2.0262,1.7523,0;3.0421,1.7449,0;4.5376,-.9072,0;14.7317,6.6944,0;15.2567,8.9741,0;12.7265,6.5177,0;13.5235,10.0216,0;5.0564,-.0322,0;1.5086,-.8706,0;1.5203,.8769,0;3.5211,-.8927,0;3.5443,.8642,0;2.0181,-.002,0;3.0256,-.0107,0;14.1516,7.5134,0;14.3748,8.4882,0;13.149,7.4251,0;13.5081,9.0119,0;4.5588,.8573,0;8.1027,5.1516,0;10.3434,5.9948,0;12.7491,8.3455,0;8.2594,7.3821,0;9.6291,7.7343,0;5.0676,1.7182,0;11.2247,7.4859,0;5.5764,2.5791,0;6.0852,3.44,0;6.594,4.3009,0;8.6115,6.0125,0;9.1203,6.8734,0;9.4724,5.5037,0;8.5939,4.2805,0;11.2043,5.4861,0;7.1027,5.1618,0;10.3536,6.9948,0;14.5908,5.3712,0;15.718,10.2264,0;13.0898,5.2396,0;14.4237,11.0093,0;-.5,-.0007,0;.2598,-1.3049,0;.259,1.3102,0;1.7524,-2.1827,0;3.2665,-2.1928,0;1.7779,2.1863,0;3.2948,2.1763,0;4.782,-1.3434,0;15.2297,6.739,0;15.6843,8.7149,0;12.2284,6.4746,0;13.0952,10.2796,0;5.5564,-.0385,0;12.4598,8.7533,0;8.005,6.9517,0;8.5138,7.8126,0;7.8289,7.6365,0;9.1986,7.9886,0;10.0595,7.4799,0;9.8835,8.1647,0;4.6371,1.9726,0;5.498,1.4638,0;11.4703,7.0504,0;10.9791,7.9215,0;6.0068,2.3247,0;5.1459,2.8335,0;6.5156,3.1856,0;5.6547,3.6944,0;7.0244,4.0465,0;6.1635,4.5553,0;8.181,6.2669,0;9.5507,6.619,0;9.4673,5.0037,0;
Duplicates	ChEBI188867
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188867.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188867.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188867.sdf